Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3656. 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\endo_TS_IRC2_PM6onPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(7,9)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=7,102=9/1,23; 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=1,101=7,102=9/23(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=1,101=7,102=9/23(-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 2.08087 0.7715 -0.5742 C 2.08123 -0.77106 -0.57421 H 2.01821 1.15725 -1.60852 H 3.05436 1.13731 -0.18246 H 2.01903 -1.15682 -1.60855 H 3.05479 -1.13642 -0.1822 C 0.60024 0.70372 1.45261 H 0.1384 1.24897 2.27043 C 0.9903 1.35663 0.29109 H 0.83585 2.43004 0.18921 C 0.6004 -0.70423 1.45241 H 0.13859 -1.2498 2.27004 C 0.99078 -1.35673 0.29082 H 0.83638 -2.43007 0.18844 C -2.40395 -0.00027 0.32815 C -0.62248 -0.69943 -0.9561 C -0.62254 0.69992 -0.95566 H -2.23762 -0.00058 1.41333 H -0.2951 -1.41392 -1.68694 H -0.29542 1.41481 -1.68626 H -3.44951 -0.00028 -0.00435 O -1.74931 1.1642 -0.24352 O -1.74907 -1.16431 -0.24419 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= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080871 0.771502 -0.574197 2 6 0 2.081226 -0.771062 -0.574213 3 1 0 2.018211 1.157248 -1.608519 4 1 0 3.054364 1.137307 -0.182455 5 1 0 2.019032 -1.156824 -1.608552 6 1 0 3.054789 -1.136417 -0.182201 7 6 0 0.600238 0.703723 1.452608 8 1 0 0.138401 1.248973 2.270429 9 6 0 0.990299 1.356633 0.291094 10 1 0 0.835854 2.430036 0.189214 11 6 0 0.600397 -0.704232 1.452410 12 1 0 0.138585 -1.249798 2.270042 13 6 0 0.990782 -1.356725 0.290821 14 1 0 0.836376 -2.430067 0.188442 15 6 0 -2.403954 -0.000268 0.328148 16 6 0 -0.622475 -0.699428 -0.956096 17 6 0 -0.622542 0.699915 -0.955656 18 1 0 -2.237623 -0.000577 1.413332 19 1 0 -0.295103 -1.413924 -1.686940 20 1 0 -0.295421 1.414811 -1.686259 21 1 0 -3.449511 -0.000280 -0.004350 22 8 0 -1.749305 1.164202 -0.243523 23 8 0 -1.749072 -1.164307 -0.244189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542564 0.000000 3 H 1.105689 2.189096 0.000000 4 H 1.111289 2.177692 1.762858 0.000000 5 H 2.189099 1.105684 2.314072 2.892871 0.000000 6 H 2.177690 1.111298 2.893057 2.273724 1.762863 7 C 2.510937 2.911412 3.403943 2.980631 3.852961 8 H 3.477508 3.993382 4.311419 3.812079 4.936712 9 C 1.510117 2.542826 2.169075 2.129018 3.314274 10 H 2.209887 3.518636 2.499960 2.594431 4.182994 11 C 2.911482 2.510881 3.852868 3.476493 3.403947 12 H 3.993473 3.477474 4.936608 4.496085 4.311405 13 C 2.542813 1.510084 3.314086 3.271476 2.169073 14 H 3.518584 2.209885 4.182658 4.217012 2.499802 15 C 4.639344 4.639528 4.964480 5.598931 4.965001 16 C 3.101219 2.731477 3.293345 4.182255 2.759070 17 C 2.731131 3.101553 2.758434 3.782696 3.294187 18 H 4.816198 4.816268 5.346425 5.643265 5.346756 19 H 3.414606 2.701550 3.459552 4.471150 2.329692 20 H 2.701350 3.415134 2.329222 3.682322 3.460641 21 H 5.612976 5.613190 5.814569 6.605014 5.815154 22 O 3.864428 4.304366 4.007173 4.804132 4.631504 23 O 4.304036 3.864549 4.630706 5.326747 4.007512 6 7 8 9 10 6 H 0.000000 7 C 3.476138 0.000000 8 H 4.495642 1.086012 0.000000 9 C 3.271303 1.388364 2.157565 0.000000 10 H 4.216777 2.152170 2.492550 1.089232 0.000000 11 C 2.980399 1.407955 2.167396 2.397466 3.387439 12 H 3.811902 2.167387 2.498771 3.381588 4.284531 13 C 2.128946 2.397440 3.381577 2.713358 3.791291 14 H 2.594660 3.387406 4.284527 3.791217 4.860103 15 C 5.599033 3.284080 3.434622 3.655613 4.052411 16 C 3.783139 3.043964 3.845213 2.895498 3.637582 17 C 4.182477 2.700915 3.359780 2.141710 2.535935 18 H 5.643180 2.924215 2.818063 3.677080 4.105192 19 H 3.682801 3.891378 4.789542 3.638800 4.424370 20 H 4.471561 3.340709 3.983853 2.359319 2.414097 21 H 6.605177 4.361057 4.428133 4.651926 4.930340 22 O 5.326906 2.934153 3.144928 2.797905 2.910781 23 O 4.804342 3.447885 3.963556 3.761093 4.448481 11 12 13 14 15 11 C 0.000000 12 H 1.086018 0.000000 13 C 1.388321 2.157542 0.000000 14 H 2.152163 2.492590 1.089213 0.000000 15 C 3.284152 3.434644 3.655900 4.052552 0.000000 16 C 2.701174 3.360072 2.142298 2.536400 2.304729 17 C 3.044009 3.845234 2.895909 3.637883 2.304742 18 H 2.924212 2.817955 3.677196 4.105149 1.097857 19 H 3.340823 3.984059 2.359727 2.414508 3.241335 20 H 3.891539 4.789658 3.639310 4.424766 3.241326 21 H 4.361130 4.428158 4.652233 4.930503 1.097153 22 O 3.447946 3.963525 3.761472 4.448720 1.453053 23 O 2.934301 3.145142 2.798224 2.910989 1.453075 16 17 18 19 20 16 C 0.000000 17 C 1.399343 0.000000 18 H 2.951489 2.951488 0.000000 19 H 1.073224 2.260599 3.922068 0.000000 20 H 2.260555 1.073250 3.922109 2.828735 0.000000 21 H 3.063782 3.063823 1.865072 3.844449 3.844422 22 O 2.291424 1.411485 2.083347 3.293158 2.063509 23 O 1.411434 2.291414 2.083345 2.063459 3.293101 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328509 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): 1.9533652 1.0814496 0.9943020 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 382.1426076397 Hartrees. Integral buffers will 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) = -0.615376645982E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264563 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.264546 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870736 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857825 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870734 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857820 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 4.174496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856686 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.096625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174437 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856690 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.096691 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867936 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993831 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825327 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825336 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871906 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425906 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425860 Mulliken charges: 1 1 C -0.264563 2 C -0.264546 3 H 0.129264 4 H 0.142175 5 H 0.129266 6 H 0.142180 7 C -0.174496 8 H 0.143314 9 C -0.096625 10 H 0.132057 11 C -0.174437 12 H 0.143310 13 C -0.096691 14 H 0.132064 15 C 0.213448 16 C 0.006116 17 C 0.006169 18 H 0.126329 19 H 0.174673 20 H 0.174664 21 H 0.128094 22 O -0.425906 23 O -0.425860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006876 2 C 0.006900 7 C -0.031182 9 C 0.035432 11 C -0.031127 13 C 0.035374 15 C 0.467871 16 C 0.180790 17 C 0.180833 22 O -0.425906 23 O -0.425860 APT charges: 1 1 C -0.264563 2 C -0.264546 3 H 0.129264 4 H 0.142175 5 H 0.129266 6 H 0.142180 7 C -0.174496 8 H 0.143314 9 C -0.096625 10 H 0.132057 11 C -0.174437 12 H 0.143310 13 C -0.096691 14 H 0.132064 15 C 0.213448 16 C 0.006116 17 C 0.006169 18 H 0.126329 19 H 0.174673 20 H 0.174664 21 H 0.128094 22 O -0.425906 23 O -0.425860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006876 2 C 0.006900 7 C -0.031182 9 C 0.035432 11 C -0.031127 13 C 0.035374 15 C 0.467871 16 C 0.180790 17 C 0.180833 22 O -0.425906 23 O -0.425860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8205 Tot= 1.4153 N-N= 3.821426076397D+02 E-N=-6.880778100257D+02 KE=-3.752893568525D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 -0.002 83.072 0.863 0.008 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000078 0.000000636 0.000004144 2 6 0.000006110 0.000001155 0.000001398 3 1 -0.000001980 -0.000002162 0.000000526 4 1 -0.000000602 0.000001949 -0.000000723 5 1 -0.000005436 0.000002285 -0.000000137 6 1 0.000001507 -0.000001616 -0.000003973 7 6 -0.000006204 -0.000013409 0.000002912 8 1 0.000001976 0.000000374 0.000001113 9 6 0.000006262 0.000003501 -0.000007982 10 1 0.000001503 -0.000000927 0.000001987 11 6 -0.000013553 0.000020926 0.000014328 12 1 0.000002299 -0.000000312 0.000001005 13 6 -0.000006071 -0.000007121 -0.000027219 14 1 0.000003647 -0.000002966 0.000002813 15 6 0.000000720 -0.000002289 0.000000939 16 6 0.000002052 -0.000017184 0.000006545 17 6 0.000003876 0.000020634 0.000002223 18 1 0.000000069 -0.000000066 -0.000000230 19 1 0.000010073 -0.000000653 0.000002015 20 1 -0.000002135 -0.000000771 -0.000000397 21 1 -0.000000270 0.000000022 -0.000000091 22 8 0.000003526 -0.000001807 -0.000004715 23 8 -0.000007446 -0.000000200 0.000003519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027219 RMS 0.000006794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 7 9 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 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 2.119438 0.771616 -0.578294 2 6 0 2.119793 -0.771169 -0.578309 3 1 0 2.059891 1.156847 -1.613309 4 1 0 3.090639 1.138167 -0.183387 5 1 0 2.060709 -1.156416 -1.613340 6 1 0 3.091065 -1.137272 -0.183135 7 6 0 0.636701 0.698100 1.451607 8 1 0 0.186912 1.251536 2.270677 9 6 0 1.015737 1.352712 0.274271 10 1 0 0.872174 2.428974 0.185081 11 6 0 0.636860 -0.698604 1.451411 12 1 0 0.187100 -1.252353 2.270293 13 6 0 1.016229 -1.352797 0.274006 14 1 0 0.872688 -2.428997 0.184304 15 6 0 -2.365254 -0.000264 0.323585 16 6 0 -0.571901 -0.706459 -0.948735 17 6 0 -0.571959 0.706950 -0.948287 18 1 0 -2.199613 -0.000575 1.408899 19 1 0 -0.271911 -1.407134 -1.706807 20 1 0 -0.272235 1.408027 -1.706134 21 1 0 -3.410824 -0.000276 -0.009068 22 8 0 -1.711390 1.163796 -0.248298 23 8 0 -1.711157 -1.163893 -0.248965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542786 0.000000 3 H 1.105986 2.189077 0.000000 4 H 1.110650 2.178089 1.762801 0.000000 5 H 2.189081 1.105981 2.313263 2.893205 0.000000 6 H 2.178087 1.110659 2.893388 2.275439 1.762806 7 C 2.514839 2.911851 3.410224 2.981388 3.854987 8 H 3.475862 3.993005 4.313046 3.803539 4.939122 9 C 1.510859 2.541005 2.166005 2.135579 3.309194 10 H 2.210258 3.518556 2.502636 2.592978 4.183533 11 C 2.911922 2.514780 3.854896 3.473805 3.410224 12 H 3.993098 3.475827 4.939024 4.490620 4.313029 13 C 2.540987 1.510822 3.309003 3.273727 2.166005 14 H 3.518504 2.210259 4.183198 4.216535 2.502474 15 C 4.639143 4.639326 4.967129 5.596411 4.967646 16 C 3.092772 2.717833 3.292400 4.171642 2.752234 17 C 2.717480 3.093097 2.751600 3.766384 3.293231 18 H 4.816577 4.816646 5.349461 5.640822 5.349788 19 H 3.426229 2.719964 3.466994 4.483984 2.347917 20 H 2.719769 3.426760 2.347450 3.701420 3.468084 21 H 5.612810 5.613024 5.817323 6.602686 5.817905 22 O 3.864964 4.304760 4.010719 4.802536 4.634161 23 O 4.304429 3.865084 4.633365 5.325507 4.011053 6 7 8 9 10 6 H 0.000000 7 C 3.473453 0.000000 8 H 4.490178 1.086037 0.000000 9 C 3.273564 1.399395 2.163983 0.000000 10 H 4.216298 2.157652 2.491116 1.089452 0.000000 11 C 2.981156 1.396704 2.162567 2.395225 3.382412 12 H 3.803363 2.162557 2.503888 3.384835 4.285978 13 C 2.135503 2.395196 3.384820 2.705509 3.785558 14 H 2.593215 3.382379 4.285973 3.785483 4.857971 15 C 5.596513 3.282054 3.445537 3.641987 4.049854 16 C 3.766837 3.032350 3.843717 2.873416 3.633432 17 C 4.171853 2.687086 3.351745 2.105335 2.517024 18 H 5.640737 2.921411 2.829478 3.668410 4.103207 19 H 3.701893 3.902969 4.806186 3.633106 4.427629 20 H 4.484401 3.361769 4.006287 2.363035 2.434892 21 H 6.602849 4.359330 4.439367 4.637380 4.927781 22 O 5.325667 2.935998 3.155390 2.783162 2.909175 23 O 4.802746 3.445490 3.973105 3.747403 4.446424 11 12 13 14 15 11 C 0.000000 12 H 1.086043 0.000000 13 C 1.399346 2.163956 0.000000 14 H 2.157646 2.491159 1.089430 0.000000 15 C 3.282127 3.445563 3.642283 4.049989 0.000000 16 C 2.687353 3.352048 2.105945 2.517489 2.309464 17 C 3.032388 3.843735 2.873830 3.633722 2.309484 18 H 2.921409 2.829372 3.668531 4.103157 1.097881 19 H 3.361877 4.006492 2.363446 2.435285 3.237878 20 H 3.903131 4.806306 3.633626 4.428019 3.237865 21 H 4.359404 4.439396 4.637698 4.927936 1.097212 22 O 3.445551 3.973077 3.747792 4.446658 1.452454 23 O 2.936146 3.155608 2.783490 2.909375 1.452477 16 17 18 19 20 16 C 0.000000 17 C 1.413409 0.000000 18 H 2.950620 2.950622 0.000000 19 H 1.074994 2.265995 3.924546 0.000000 20 H 2.265944 1.075023 3.924585 2.815160 0.000000 21 H 3.072646 3.072695 1.864849 3.835927 3.835895 22 O 2.299326 1.413151 2.083368 3.287708 2.063032 23 O 1.413092 2.299321 2.083365 2.062983 3.287645 21 22 23 21 H 0.000000 22 O 2.073733 0.000000 23 O 2.073746 2.327689 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): 1.9575008 1.0844383 0.9968058 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 382.3013949918 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.071443 0.000006 -0.007985 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.736889309093E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 0.000692266 0.000110457 0.000142406 2 6 0.000698093 -0.000108364 0.000140050 3 1 0.000224179 -0.000031892 -0.000024018 4 1 -0.000088882 0.000052045 0.000176790 5 1 0.000220481 0.000032036 -0.000024567 6 1 -0.000086702 -0.000051738 0.000173378 7 6 -0.001374682 -0.005109977 0.003340784 8 1 0.000801199 0.000161240 0.000281664 9 6 -0.010136706 -0.002748888 -0.011315242 10 1 -0.000009984 -0.000076233 0.000067532 11 6 -0.001382448 0.005116004 0.003353677 12 1 0.000801781 -0.000161057 0.000281766 13 6 -0.010141882 0.002746485 -0.011329157 14 1 -0.000008450 0.000072299 0.000067975 15 6 0.000659740 -0.000001678 -0.000319314 16 6 0.010702966 -0.007312582 0.009123528 17 6 0.010710368 0.007314658 0.009125800 18 1 0.000007881 -0.000000118 -0.000017759 19 1 -0.001143711 0.000728062 -0.000906219 20 1 -0.001156137 -0.000729729 -0.000908867 21 1 0.000062698 0.000000074 -0.000045406 22 8 -0.000020628 -0.000485947 -0.000696049 23 8 -0.000031442 0.000484841 -0.000688751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011329157 RMS 0.003935000 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 = 0.000015330 at pt 45 Maximum DWI gradient std dev = 0.025416389 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # 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 2.120307 0.771746 -0.578105 2 6 0 2.120664 -0.771298 -0.578126 3 1 0 2.063013 1.156315 -1.613839 4 1 0 3.089613 1.138920 -0.181062 5 1 0 2.063789 -1.155872 -1.613878 6 1 0 3.090054 -1.138026 -0.180856 7 6 0 0.635152 0.692227 1.455378 8 1 0 0.198017 1.254254 2.275229 9 6 0 1.003796 1.349411 0.261185 10 1 0 0.872368 2.428496 0.186203 11 6 0 0.635304 -0.692729 1.455185 12 1 0 0.198208 -1.255067 2.274851 13 6 0 1.004281 -1.349495 0.260912 14 1 0 0.872897 -2.428532 0.185431 15 6 0 -2.364452 -0.000265 0.323204 16 6 0 -0.559453 -0.714629 -0.937893 17 6 0 -0.559508 0.715120 -0.937445 18 1 0 -2.199506 -0.000574 1.408657 19 1 0 -0.287264 -1.399392 -1.722331 20 1 0 -0.287706 1.400276 -1.721716 21 1 0 -3.410005 -0.000274 -0.009697 22 8 0 -1.711457 1.163381 -0.248902 23 8 0 -1.711230 -1.163481 -0.249565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543044 0.000000 3 H 1.106309 2.188998 0.000000 4 H 1.109962 2.178407 1.762686 0.000000 5 H 2.189003 1.106306 2.312187 2.893328 0.000000 6 H 2.178405 1.109969 2.893485 2.276946 1.762694 7 C 2.519338 2.912695 3.416760 2.983597 3.857046 8 H 3.474123 3.992627 4.314238 3.795787 4.941150 9 C 1.511523 2.539536 2.162161 2.142551 3.303920 10 H 2.210506 3.518682 2.505240 2.591151 4.184193 11 C 2.912764 2.519290 3.856971 3.472157 3.416756 12 H 3.992718 3.474096 4.941069 4.485856 4.314214 13 C 2.539513 1.511492 3.303738 3.276608 2.162148 14 H 3.518637 2.210513 4.183883 4.216025 2.505075 15 C 4.639119 4.639305 4.969130 5.594538 4.969611 16 C 3.085429 2.704750 3.291605 4.162226 2.744640 17 C 2.704393 3.085753 2.744044 3.750708 3.292394 18 H 4.817104 4.817176 5.351909 5.639187 5.352206 19 H 3.437949 2.738946 3.473789 4.496870 2.366118 20 H 2.738872 3.438572 2.365805 3.721318 3.474917 21 H 5.612794 5.613011 5.819355 6.600922 5.819899 22 O 3.865769 4.305406 4.013692 4.801612 4.636224 23 O 4.305081 3.865898 4.635472 5.324832 4.013997 6 7 8 9 10 6 H 0.000000 7 C 3.471834 0.000000 8 H 4.485447 1.085872 0.000000 9 C 3.276464 1.412050 2.171338 0.000000 10 H 4.215797 2.163725 2.489503 1.089642 0.000000 11 C 2.983406 1.384956 2.157413 2.394109 3.377656 12 H 3.795650 2.157408 2.509320 3.389266 4.287840 13 C 2.142504 2.394083 3.389254 2.698906 3.781031 14 H 2.591400 3.377636 4.287847 3.780969 4.857029 15 C 5.594659 3.280089 3.456944 3.629127 4.049031 16 C 3.751169 3.022262 3.843750 2.853383 3.632209 17 C 4.162437 2.674572 3.344516 2.069531 2.499703 18 H 5.639130 2.918466 2.841418 3.660641 4.102583 19 H 3.721658 3.914531 4.822636 3.627270 4.431701 20 H 4.497387 3.383330 4.028997 2.366952 2.458285 21 H 6.601102 4.357672 4.451130 4.623491 4.927071 22 O 5.324998 2.938219 3.166320 2.769006 2.909637 23 O 4.801843 3.443253 3.983121 3.734549 4.446029 11 12 13 14 15 11 C 0.000000 12 H 1.085877 0.000000 13 C 1.412011 2.171317 0.000000 14 H 2.163733 2.489558 1.089624 0.000000 15 C 3.280156 3.456976 3.629416 4.049184 0.000000 16 C 2.674836 3.344823 2.070133 2.500190 2.314887 17 C 3.022300 3.843776 2.853792 3.632518 2.314915 18 H 2.918457 2.841316 3.660759 4.102550 1.097914 19 H 3.383359 4.029141 2.367242 2.458590 3.233648 20 H 3.914757 4.822811 3.627848 4.432154 3.233587 21 H 4.357741 4.451165 4.623803 4.927247 1.097272 22 O 3.443305 3.983094 3.734928 4.446276 1.451819 23 O 2.938368 3.166547 2.769330 2.909861 1.451839 16 17 18 19 20 16 C 0.000000 17 C 1.429749 0.000000 18 H 2.950583 2.950594 0.000000 19 H 1.076257 2.271854 3.926378 0.000000 20 H 2.271795 1.076289 3.926397 2.799668 0.000000 21 H 3.081801 3.081856 1.864682 3.826507 3.826396 22 O 2.308407 1.414926 2.083383 3.281329 2.062127 23 O 1.414868 2.308416 2.083378 2.062128 3.281235 21 22 23 21 H 0.000000 22 O 2.072771 0.000000 23 O 2.072782 2.326862 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): 1.9604946 1.0870584 0.9989958 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 382.4163438343 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= -0.000035 0.000000 -0.000187 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) = -0.112048098848E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 0.001433190 0.000199060 0.000266726 2 6 0.001431559 -0.000197675 0.000263144 3 1 0.000490583 -0.000087382 -0.000079091 4 1 -0.000189077 0.000130508 0.000379585 5 1 0.000488702 0.000088122 -0.000079454 6 1 -0.000188725 -0.000130967 0.000377571 7 6 -0.002611165 -0.008980794 0.006242100 8 1 0.001691708 0.000392815 0.000634445 9 6 -0.021207676 -0.005906737 -0.022602250 10 1 0.000003881 -0.000134721 0.000150575 11 6 -0.002614476 0.008979904 0.006244825 12 1 0.001692264 -0.000392411 0.000634854 13 6 -0.021201965 0.005910881 -0.022598262 14 1 0.000003234 0.000134806 0.000150106 15 6 0.001488514 0.000000709 -0.000689367 16 6 0.021906012 -0.014018845 0.018823689 17 6 0.021912666 0.014015455 0.018828167 18 1 0.000018535 -0.000000042 -0.000032455 19 1 -0.002282281 0.001351765 -0.001988827 20 1 -0.002285949 -0.001353700 -0.001989663 21 1 0.000130569 0.000000161 -0.000097114 22 8 -0.000053295 -0.000992720 -0.001419738 23 8 -0.000056804 0.000991812 -0.001419565 ------------------------------------------------------------------- Cartesian Forces: Max 0.022602250 RMS 0.007938418 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 = 0.000013095 at pt 13 Maximum DWI gradient std dev = 0.010875767 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # 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 2.121106 0.771850 -0.577948 2 6 0 2.121462 -0.771401 -0.577971 3 1 0 2.066442 1.155682 -1.614413 4 1 0 3.088234 1.139894 -0.178352 5 1 0 2.067207 -1.155235 -1.614454 6 1 0 3.088676 -1.139003 -0.178157 7 6 0 0.633670 0.687202 1.458921 8 1 0 0.209759 1.257193 2.279854 9 6 0 0.991482 1.346003 0.248163 10 1 0 0.872422 2.427801 0.187175 11 6 0 0.633821 -0.687704 1.458730 12 1 0 0.209954 -1.258003 2.279478 13 6 0 0.991971 -1.346084 0.247892 14 1 0 0.872944 -2.427836 0.186399 15 6 0 -2.363557 -0.000264 0.322805 16 6 0 -0.546826 -0.722593 -0.926967 17 6 0 -0.546878 0.723081 -0.926516 18 1 0 -2.199370 -0.000575 1.408430 19 1 0 -0.302437 -1.390786 -1.736671 20 1 0 -0.302895 1.391664 -1.736063 21 1 0 -3.409086 -0.000273 -0.010389 22 8 0 -1.711465 1.162942 -0.249512 23 8 0 -1.711240 -1.163042 -0.250175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543251 0.000000 3 H 1.106605 2.188810 0.000000 4 H 1.109265 2.178851 1.762550 0.000000 5 H 2.188814 1.106603 2.310917 2.893528 0.000000 6 H 2.178849 1.109272 2.893678 2.278896 1.762558 7 C 2.523582 2.913756 3.423111 2.985042 3.859434 8 H 3.472152 3.992112 4.315424 3.787103 4.943233 9 C 1.512667 2.538258 2.158923 2.149596 3.298897 10 H 2.210610 3.518585 2.507925 2.588849 4.184677 11 C 2.913825 2.523536 3.859363 3.470489 3.423104 12 H 3.992204 3.472126 4.943158 4.480550 4.315398 13 C 2.538229 1.512634 3.298712 3.279648 2.158909 14 H 3.518541 2.210619 4.184371 4.215359 2.507758 15 C 4.638935 4.639121 4.971309 5.592240 4.971780 16 C 3.077830 2.691457 3.290846 4.152463 2.737332 17 C 2.691100 3.078149 2.736747 3.734638 3.291621 18 H 4.817557 4.817629 5.354592 5.637136 5.354881 19 H 3.448652 2.757084 3.480091 4.508808 2.384457 20 H 2.757024 3.449280 2.384165 3.740268 3.481216 21 H 5.612604 5.612820 5.821557 6.598739 5.822091 22 O 3.866449 4.305914 4.016913 4.800282 4.638467 23 O 4.305592 3.866579 4.637726 5.323873 4.017210 6 7 8 9 10 6 H 0.000000 7 C 3.470173 0.000000 8 H 4.480149 1.085597 0.000000 9 C 3.279516 1.424073 2.178703 0.000000 10 H 4.215132 2.168876 2.487720 1.090037 0.000000 11 C 2.984859 1.374905 2.153298 2.393608 3.373448 12 H 3.786974 2.153293 2.515196 3.393800 4.289726 13 C 2.149552 2.393579 3.393785 2.692088 3.776266 14 H 2.589104 3.373429 4.289733 3.776206 4.855637 15 C 5.592364 3.278222 3.468890 3.615840 4.047895 16 C 3.735102 3.012234 3.843913 2.833093 3.630504 17 C 4.152668 2.661821 3.337451 2.033336 2.482093 18 H 5.637083 2.915768 2.853991 3.652538 4.101753 19 H 3.740590 3.925066 4.838038 3.619919 4.434308 20 H 4.509334 3.403137 4.050738 2.369525 2.480683 21 H 6.598921 4.356073 4.463459 4.609155 4.926041 22 O 5.324039 2.940193 3.177685 2.754472 2.909817 23 O 4.800516 3.441368 3.993598 3.721338 4.445305 11 12 13 14 15 11 C 0.000000 12 H 1.085602 0.000000 13 C 1.424032 2.178681 0.000000 14 H 2.168887 2.487779 1.090016 0.000000 15 C 3.278288 3.468925 3.616132 4.048043 0.000000 16 C 2.662085 3.337764 2.033944 2.482576 2.320388 17 C 3.012269 3.843942 2.833502 3.630806 2.320421 18 H 2.915759 2.853892 3.652657 4.101716 1.097971 19 H 3.403160 4.050881 2.369806 2.480966 3.228499 20 H 3.925291 4.838215 3.620500 4.434754 3.228425 21 H 4.356141 4.463499 4.609470 4.926212 1.097337 22 O 3.441417 3.993573 3.721719 4.445546 1.451144 23 O 2.940343 3.177917 2.754800 2.910036 1.451164 16 17 18 19 20 16 C 0.000000 17 C 1.445675 0.000000 18 H 2.950642 2.950657 0.000000 19 H 1.077882 2.276958 3.927175 0.000000 20 H 2.276889 1.077913 3.927185 2.782451 0.000000 21 H 3.091018 3.091078 1.864526 3.816391 3.816263 22 O 2.317450 1.417066 2.083409 3.273916 2.060635 23 O 1.417004 2.317463 2.083404 2.060646 3.273808 21 22 23 21 H 0.000000 22 O 2.071754 0.000000 23 O 2.071765 2.325984 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): 1.9635199 1.0897772 1.0012173 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 382.5426417754 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= -0.000018 0.000000 -0.000153 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) = -0.173309884018E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.69D-09 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 0.001779254 0.000215306 0.000294582 2 6 0.001776830 -0.000213674 0.000291164 3 1 0.000747884 -0.000141175 -0.000125097 4 1 -0.000339916 0.000227731 0.000612673 5 1 0.000746010 0.000141955 -0.000125338 6 1 -0.000339723 -0.000228327 0.000610755 7 6 -0.003408665 -0.010453751 0.007908172 8 1 0.002462094 0.000605275 0.000906950 9 6 -0.030332123 -0.008573587 -0.031001003 10 1 -0.000029457 -0.000206324 0.000165154 11 6 -0.003410880 0.010452304 0.007911892 12 1 0.002462927 -0.000604770 0.000907549 13 6 -0.030324021 0.008580756 -0.030995097 14 1 -0.000030892 0.000206359 0.000164265 15 6 0.002322719 0.000000990 -0.001007774 16 6 0.030732071 -0.018571459 0.026397419 17 6 0.030737561 0.018563472 0.026403711 18 1 0.000030895 -0.000000069 -0.000045078 19 1 -0.003035726 0.001938925 -0.002579853 20 1 -0.003037397 -0.001940022 -0.002580585 21 1 0.000198546 0.000000215 -0.000147282 22 8 0.000147875 -0.001449364 -0.001983105 23 8 0.000144133 0.001449236 -0.001984073 ------------------------------------------------------------------- Cartesian Forces: Max 0.031001003 RMS 0.010987154 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006642008 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77356 # 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 2.121778 0.771924 -0.577843 2 6 0 2.122132 -0.771473 -0.577868 3 1 0 2.070336 1.154961 -1.615046 4 1 0 3.086307 1.141148 -0.175024 5 1 0 2.071093 -1.154510 -1.615088 6 1 0 3.086749 -1.140261 -0.174838 7 6 0 0.632296 0.683149 1.462060 8 1 0 0.222212 1.260381 2.284480 9 6 0 0.978656 1.342354 0.235294 10 1 0 0.872083 2.426787 0.187779 11 6 0 0.632446 -0.683652 1.461871 12 1 0 0.222411 -1.261190 2.284108 13 6 0 0.979147 -1.342432 0.235026 14 1 0 0.872598 -2.426822 0.186999 15 6 0 -2.362531 -0.000264 0.322374 16 6 0 -0.533958 -0.730112 -0.915856 17 6 0 -0.534009 0.730596 -0.915403 18 1 0 -2.199198 -0.000575 1.408200 19 1 0 -0.316906 -1.381373 -1.749382 20 1 0 -0.317368 1.382247 -1.748775 21 1 0 -3.408040 -0.000272 -0.011152 22 8 0 -1.711367 1.162473 -0.250134 23 8 0 -1.711143 -1.162573 -0.250797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543397 0.000000 3 H 1.106866 2.188509 0.000000 4 H 1.108561 2.179458 1.762399 0.000000 5 H 2.188514 1.106864 2.309472 2.893872 0.000000 6 H 2.179457 1.108568 2.894017 2.281409 1.762408 7 C 2.527378 2.914934 3.429161 2.985293 3.862120 8 H 3.469847 3.991387 4.316594 3.777091 4.945371 9 C 1.514368 2.537132 2.156535 2.156626 3.294187 10 H 2.210540 3.518197 2.510683 2.585977 4.184931 11 C 2.915003 2.527333 3.862052 3.468537 3.429153 12 H 3.991479 3.469822 4.945302 4.474422 4.316565 13 C 2.537096 1.514333 3.293999 3.282747 2.156520 14 H 3.518154 2.210551 4.184628 4.214496 2.510514 15 C 4.638500 4.638685 4.973776 5.589280 4.974240 16 C 3.069739 2.677828 3.290094 4.142073 2.730445 17 C 2.677472 3.070053 2.729871 3.717983 3.290857 18 H 4.817879 4.817950 5.357631 5.634420 5.357912 19 H 3.457798 2.773686 3.485680 4.519245 2.402507 20 H 2.773627 3.458424 2.402223 3.757636 3.486798 21 H 5.612157 5.612372 5.824058 6.595926 5.824584 22 O 3.866901 4.306191 4.020488 4.798309 4.640961 23 O 4.305871 3.867032 4.640229 5.322443 4.020779 6 7 8 9 10 6 H 0.000000 7 C 3.468227 0.000000 8 H 4.474025 1.085238 0.000000 9 C 3.282627 1.435085 2.185884 0.000000 10 H 4.214269 2.172915 2.485757 1.090693 0.000000 11 C 2.985115 1.366801 2.150405 2.393543 3.369802 12 H 3.776965 2.150401 2.521571 3.398232 4.291601 13 C 2.156582 2.393511 3.398213 2.684785 3.771035 14 H 2.586239 3.369784 4.291608 3.770977 4.853609 15 C 5.589406 3.276420 3.481377 3.601907 4.046161 16 C 3.718447 3.001989 3.843957 2.812163 3.627806 17 C 4.142273 2.648555 3.330434 1.996623 2.463974 18 H 5.634370 2.913373 2.867247 3.643888 4.100522 19 H 3.757951 3.934030 4.851964 3.610555 4.434903 20 H 4.519772 3.420535 4.071013 2.370190 2.501220 21 H 6.596109 4.354507 4.476372 4.594179 4.924393 22 O 5.322610 2.941788 3.189449 2.739383 2.909377 23 O 4.798545 3.439808 4.004523 3.707555 4.443975 11 12 13 14 15 11 C 0.000000 12 H 1.085243 0.000000 13 C 1.435041 2.185861 0.000000 14 H 2.172928 2.485822 1.090670 0.000000 15 C 3.276486 3.481416 3.602201 4.046303 0.000000 16 C 2.648819 3.330751 1.997236 2.464449 2.325848 17 C 3.002023 3.843989 2.812574 3.628102 2.325885 18 H 2.913363 2.867151 3.644008 4.100480 1.098042 19 H 3.420559 4.071160 2.370473 2.501490 3.222454 20 H 3.934251 4.852140 3.611134 4.435341 3.222372 21 H 4.354576 4.476417 4.594497 4.924558 1.097419 22 O 3.439855 4.004500 3.707937 4.444210 1.450426 23 O 2.941940 3.189687 2.739715 2.909589 1.450446 16 17 18 19 20 16 C 0.000000 17 C 1.460709 0.000000 18 H 2.950675 2.950695 0.000000 19 H 1.079823 2.281023 3.926824 0.000000 20 H 2.280949 1.079857 3.926827 2.763620 0.000000 21 H 3.100242 3.100306 1.864365 3.805784 3.805646 22 O 2.326233 1.419604 2.083442 3.265489 2.058509 23 O 1.419539 2.326250 2.083437 2.058525 3.265372 21 22 23 21 H 0.000000 22 O 2.070697 0.000000 23 O 2.070708 2.325047 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): 1.9668319 1.0926936 1.0035435 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 382.6922763021 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.250495696571E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.31D-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 0.001673023 0.000167898 0.000205887 2 6 0.001670358 -0.000166028 0.000202662 3 1 0.000990256 -0.000179661 -0.000156222 4 1 -0.000536876 0.000331643 0.000875171 5 1 0.000988325 0.000180480 -0.000156362 6 1 -0.000536738 -0.000332354 0.000873253 7 6 -0.003726953 -0.009910512 0.008209354 8 1 0.003054467 0.000771216 0.001065267 9 6 -0.037041297 -0.010707168 -0.036083748 10 1 -0.000137812 -0.000308454 0.000092496 11 6 -0.003727878 0.009909367 0.008214223 12 1 0.003055558 -0.000770601 0.001065999 13 6 -0.037034824 0.010716913 -0.036079273 14 1 -0.000139679 0.000308538 0.000091383 15 6 0.003111710 0.000001016 -0.001269544 16 6 0.036737917 -0.020592826 0.031579598 17 6 0.036739723 0.020580754 0.031584095 18 1 0.000045350 -0.000000074 -0.000055254 19 1 -0.003345709 0.002414979 -0.002668794 20 1 -0.003346070 -0.002415882 -0.002668778 21 1 0.000263890 0.000000266 -0.000190349 22 8 0.000623988 -0.001818549 -0.002364861 23 8 0.000619273 0.001819038 -0.002366202 ------------------------------------------------------------------- Cartesian Forces: Max 0.037041297 RMS 0.012959623 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 = 0.000015456 at pt 45 Maximum DWI gradient std dev = 0.004610471 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03140 # 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 2.122275 0.771966 -0.577795 2 6 0 2.122629 -0.771515 -0.577820 3 1 0 2.074741 1.154203 -1.615709 4 1 0 3.083740 1.142675 -0.170971 5 1 0 2.075490 -1.153749 -1.615751 6 1 0 3.084183 -1.141790 -0.170793 7 6 0 0.631033 0.679971 1.464761 8 1 0 0.235339 1.263786 2.289016 9 6 0 0.965342 1.338462 0.222610 10 1 0 0.871216 2.425420 0.187889 11 6 0 0.631183 -0.680474 1.464574 12 1 0 0.235544 -1.264592 2.288646 13 6 0 0.965835 -1.338536 0.222342 14 1 0 0.871723 -2.425455 0.187104 15 6 0 -2.361361 -0.000264 0.321910 16 6 0 -0.520897 -0.737127 -0.904571 17 6 0 -0.520948 0.737606 -0.904117 18 1 0 -2.198984 -0.000575 1.407961 19 1 0 -0.330290 -1.371294 -1.760215 20 1 0 -0.330752 1.372165 -1.759607 21 1 0 -3.406856 -0.000271 -0.011990 22 8 0 -1.711130 1.161975 -0.250763 23 8 0 -1.710907 -1.162075 -0.251427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543482 0.000000 3 H 1.107082 2.188127 0.000000 4 H 1.107857 2.180226 1.762237 0.000000 5 H 2.188132 1.107080 2.307952 2.894395 0.000000 6 H 2.180225 1.107864 2.894536 2.284465 1.762246 7 C 2.530673 2.916130 3.434892 2.984207 3.865041 8 H 3.467134 3.990371 4.317671 3.765580 4.947508 9 C 1.516595 2.536140 2.155025 2.163527 3.289850 10 H 2.210279 3.517491 2.513450 2.582534 4.184955 11 C 2.916198 2.530628 3.864977 3.466110 3.434883 12 H 3.990465 3.467109 4.947444 4.467312 4.317639 13 C 2.536098 1.516557 3.289658 3.285822 2.155010 14 H 3.517450 2.210292 4.184655 4.213406 2.513280 15 C 4.637758 4.637943 4.976561 5.585550 4.977018 16 C 3.061128 2.663865 3.289405 4.131009 2.724073 17 C 2.663511 3.061440 2.723511 3.700724 3.290157 18 H 4.818021 4.818092 5.361046 5.630916 5.361321 19 H 3.465077 2.788297 3.490443 4.527841 2.419911 20 H 2.788236 3.465698 2.419630 3.772955 3.491552 21 H 5.611397 5.611611 5.826888 6.592377 5.827407 22 O 3.867047 4.306165 4.024420 4.795574 4.643733 23 O 4.305847 3.867179 4.643010 5.320432 4.024705 6 7 8 9 10 6 H 0.000000 7 C 3.465804 0.000000 8 H 4.466919 1.084808 0.000000 9 C 3.285712 1.445100 2.192832 0.000000 10 H 4.213178 2.175933 2.483640 1.091579 0.000000 11 C 2.984032 1.360445 2.148614 2.393792 3.366618 12 H 3.765457 2.148609 2.528377 3.402499 4.293419 13 C 2.163484 2.393756 3.402476 2.676998 3.765303 14 H 2.582802 3.366602 4.293427 3.765248 4.850875 15 C 5.585678 3.274637 3.494307 3.587339 4.043694 16 C 3.701187 2.991462 3.843767 2.790612 3.623969 17 C 4.131206 2.634761 3.323392 1.959489 2.445263 18 H 5.630869 2.911248 2.881110 3.634698 4.098799 19 H 3.773270 3.941105 4.864140 3.599033 4.433257 20 H 4.528364 3.435217 4.089444 2.368582 2.519288 21 H 6.592562 4.352938 4.489772 4.578576 4.921974 22 O 5.320598 2.942971 3.201498 2.723735 2.908130 23 O 4.795812 3.438476 4.015784 3.693197 4.441900 11 12 13 14 15 11 C 0.000000 12 H 1.084813 0.000000 13 C 1.445053 2.192808 0.000000 14 H 2.175948 2.483709 1.091555 0.000000 15 C 3.274704 3.494351 3.587635 4.043830 0.000000 16 C 2.635023 3.323712 1.960101 2.445729 2.331209 17 C 2.991497 3.843802 2.791021 3.624259 2.331248 18 H 2.911238 2.881018 3.634819 4.098752 1.098122 19 H 3.435248 4.089601 2.368870 2.519551 3.215622 20 H 3.941319 4.864313 3.599606 4.433683 3.215533 21 H 4.353007 4.489823 4.578896 4.922132 1.097519 22 O 3.438521 4.015765 3.693579 4.442129 1.449673 23 O 2.943125 3.201742 2.724068 2.908336 1.449693 16 17 18 19 20 16 C 0.000000 17 C 1.474734 0.000000 18 H 2.950642 2.950665 0.000000 19 H 1.081955 2.284013 3.925331 0.000000 20 H 2.283935 1.081990 3.925327 2.743460 0.000000 21 H 3.109408 3.109473 1.864193 3.794899 3.794755 22 O 2.334676 1.422496 2.083480 3.256166 2.055781 23 O 1.422429 2.334694 2.083475 2.055801 3.256042 21 22 23 21 H 0.000000 22 O 2.069617 0.000000 23 O 2.069628 2.324050 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): 1.9705140 1.0958387 1.0060013 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 382.8699606759 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337436985876E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.43D-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 0.001221079 0.000088793 0.000056863 2 6 0.001218231 -0.000086697 0.000053765 3 1 0.001209620 -0.000197691 -0.000171165 4 1 -0.000757974 0.000427860 0.001148718 5 1 0.001207667 0.000198574 -0.000171226 6 1 -0.000757911 -0.000428694 0.001146802 7 6 -0.003721701 -0.008409052 0.007606952 8 1 0.003491608 0.000890929 0.001127456 9 6 -0.041697035 -0.012337720 -0.038690301 10 1 -0.000300844 -0.000422344 -0.000041063 11 6 -0.003721263 0.008408565 0.007612534 12 1 0.003492922 -0.000890204 0.001128269 13 6 -0.041695173 0.012350136 -0.038689317 14 1 -0.000302963 0.000422499 -0.000042294 15 6 0.003835798 0.000000907 -0.001478094 16 6 0.040444404 -0.020821897 0.034873551 17 6 0.040440580 0.020805557 0.034874218 18 1 0.000061830 -0.000000060 -0.000063558 19 1 -0.003308118 0.002754251 -0.002429232 20 1 -0.003307422 -0.002754954 -0.002428728 21 1 0.000324513 0.000000292 -0.000226196 22 8 0.001313996 -0.002104794 -0.002598326 23 8 0.001308154 0.002105740 -0.002599629 ------------------------------------------------------------------- Cartesian Forces: Max 0.041697035 RMS 0.014122446 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 = 0.000011429 at pt 45 Maximum DWI gradient std dev = 0.003374168 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28923 # 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 2.122560 0.771980 -0.577800 2 6 0 2.122913 -0.771528 -0.577827 3 1 0 2.079669 1.153460 -1.616365 4 1 0 3.080474 1.144448 -0.166122 5 1 0 2.080410 -1.153002 -1.616408 6 1 0 3.080916 -1.143567 -0.165951 7 6 0 0.629878 0.677524 1.467023 8 1 0 0.249120 1.267367 2.293378 9 6 0 0.951590 1.334350 0.210125 10 1 0 0.869718 2.423697 0.187424 11 6 0 0.630029 -0.678027 1.466837 12 1 0 0.249330 -1.268170 2.293012 13 6 0 0.952083 -1.334420 0.209857 14 1 0 0.870217 -2.423730 0.186633 15 6 0 -2.360041 -0.000263 0.321415 16 6 0 -0.507705 -0.743619 -0.893134 17 6 0 -0.507758 0.744092 -0.892681 18 1 0 -2.198715 -0.000576 1.407708 19 1 0 -0.342294 -1.360720 -1.769081 20 1 0 -0.342751 1.361588 -1.768470 21 1 0 -3.405521 -0.000270 -0.012902 22 8 0 -1.710724 1.161446 -0.251397 23 8 0 -1.710503 -1.161546 -0.252061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543508 0.000000 3 H 1.107242 2.187696 0.000000 4 H 1.107163 2.181144 1.762071 0.000000 5 H 2.187701 1.107240 2.306463 2.895122 0.000000 6 H 2.181143 1.107170 2.895260 2.288015 1.762080 7 C 2.533440 2.917244 3.440303 2.981710 3.868128 8 H 3.463936 3.988986 4.318562 3.752441 4.949570 9 C 1.519295 2.535269 2.154379 2.170200 3.285937 10 H 2.209830 3.516471 2.516175 2.578548 4.184777 11 C 2.917312 2.533396 3.868067 3.463041 3.440292 12 H 3.989081 3.463911 4.949511 4.459085 4.318528 13 C 2.535220 1.519254 3.285739 3.288798 2.154362 14 H 3.516431 2.209846 4.184480 4.212074 2.516004 15 C 4.636664 4.636848 4.979668 5.580972 4.980118 16 C 3.052010 2.649594 3.288841 4.119268 2.718283 17 C 2.649245 3.052321 2.717734 3.682876 3.289584 18 H 4.817935 4.818006 5.364829 5.626531 5.365098 19 H 3.470311 2.800621 3.494328 4.534388 2.436381 20 H 2.800552 3.470925 2.436098 3.785913 3.495426 21 H 5.610272 5.610486 5.830051 6.588018 5.830563 22 O 3.866819 4.305777 4.028682 4.791986 4.646787 23 O 4.305461 3.866951 4.646071 5.317748 4.028962 6 7 8 9 10 6 H 0.000000 7 C 3.462739 0.000000 8 H 4.458696 1.084322 0.000000 9 C 3.288698 1.454205 2.199521 0.000000 10 H 4.211845 2.178076 2.481387 1.092655 0.000000 11 C 2.981539 1.355551 2.147748 2.394241 3.363784 12 H 3.752320 2.147744 2.535538 3.406567 4.295144 13 C 2.170159 2.394202 3.406540 2.668770 3.759086 14 H 2.578823 3.363769 4.295153 3.759035 4.847427 15 C 5.581101 3.272832 3.507599 3.572181 4.040406 16 C 3.683335 2.980618 3.843268 2.768516 3.618949 17 C 4.119463 2.620467 3.316271 1.922052 2.425931 18 H 5.626486 2.909343 2.895512 3.625004 4.096520 19 H 3.786231 3.946128 4.874442 3.585358 4.429299 20 H 4.534906 3.447081 4.105826 2.364509 2.534498 21 H 6.588203 4.351325 4.503580 4.562386 4.918680 22 O 5.317913 2.943734 3.213735 2.707548 2.905946 23 O 4.792226 3.437268 4.027283 3.678295 4.438992 11 12 13 14 15 11 C 0.000000 12 H 1.084327 0.000000 13 C 1.454157 2.199497 0.000000 14 H 2.178094 2.481461 1.092629 0.000000 15 C 3.272899 3.507649 3.572476 4.040535 0.000000 16 C 2.620726 3.316592 1.922659 2.426385 2.336419 17 C 2.980656 3.843309 2.768923 3.619231 2.336460 18 H 2.909335 2.895425 3.625123 4.096467 1.098207 19 H 3.447122 4.105993 2.364804 2.534757 3.208164 20 H 3.946334 4.874611 3.585922 4.429713 3.208071 21 H 4.351396 4.503637 4.562706 4.918832 1.097632 22 O 3.437312 4.027265 3.678674 4.439214 1.448895 23 O 2.943890 3.213987 2.707880 2.906145 1.448914 16 17 18 19 20 16 C 0.000000 17 C 1.487711 0.000000 18 H 2.950509 2.950535 0.000000 19 H 1.084185 2.285976 3.922790 0.000000 20 H 2.285896 1.084221 3.922780 2.722308 0.000000 21 H 3.118447 3.118512 1.864005 3.783959 3.783812 22 O 2.342723 1.425678 2.083521 3.246118 2.052539 23 O 1.425608 2.342743 2.083516 2.052563 3.245989 21 22 23 21 H 0.000000 22 O 2.068526 0.000000 23 O 2.068537 2.322992 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): 1.9746101 1.0992299 1.0086085 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 383.0785576484 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000064 0.000000 -0.000024 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) = -0.429745180779E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 0.000535449 0.000001394 -0.000099634 2 6 0.000532271 0.000000928 -0.000102686 3 1 0.001398369 -0.000194733 -0.000169524 4 1 -0.000984383 0.000507007 0.001415713 5 1 0.001396446 0.000195703 -0.000169534 6 1 -0.000984445 -0.000507980 0.001413840 7 6 -0.003533502 -0.006708217 0.006537906 8 1 0.003806732 0.000969916 0.001117868 9 6 -0.044682635 -0.013476728 -0.039616760 10 1 -0.000492881 -0.000529485 -0.000205203 11 6 -0.003531860 0.006708547 0.006543723 12 1 0.003808236 -0.000969096 0.001118714 13 6 -0.044687655 0.013492049 -0.039620801 14 1 -0.000495145 0.000529762 -0.000206497 15 6 0.004485330 0.000000747 -0.001637046 16 6 0.042379236 -0.019988668 0.036743419 17 6 0.042368618 0.019967882 0.036738906 18 1 0.000080324 -0.000000028 -0.000070282 19 1 -0.003034562 0.002960503 -0.002018543 20 1 -0.003033105 -0.002961046 -0.002017880 21 1 0.000380046 0.000000303 -0.000255978 22 8 0.002147908 -0.002320424 -0.002719320 23 8 0.002141209 0.002321664 -0.002720401 ------------------------------------------------------------------- Cartesian Forces: Max 0.044687655 RMS 0.014711557 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 = 0.000008361 at pt 45 Maximum DWI gradient std dev = 0.002542880 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54707 # 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 2.122600 0.771966 -0.577851 2 6 0 2.122952 -0.771514 -0.577878 3 1 0 2.085115 1.152781 -1.616976 4 1 0 3.076463 1.146434 -0.160433 5 1 0 2.085849 -1.152320 -1.617018 6 1 0 3.076905 -1.145556 -0.160269 7 6 0 0.628828 0.675658 1.468859 8 1 0 0.263554 1.271092 2.297501 9 6 0 0.937459 1.330055 0.197844 10 1 0 0.867527 2.421640 0.186348 11 6 0 0.628979 -0.676160 1.468676 12 1 0 0.263770 -1.271892 2.297138 13 6 0 0.937949 -1.330119 0.197574 14 1 0 0.868017 -2.421672 0.185552 15 6 0 -2.358562 -0.000263 0.320890 16 6 0 -0.494449 -0.749596 -0.881573 17 6 0 -0.494507 0.750062 -0.881122 18 1 0 -2.198381 -0.000576 1.407440 19 1 0 -0.352726 -1.349814 -1.776021 20 1 0 -0.353177 1.350681 -1.775408 21 1 0 -3.404022 -0.000269 -0.013894 22 8 0 -1.710122 1.160888 -0.252034 23 8 0 -1.709903 -1.160987 -0.252698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543480 0.000000 3 H 1.107341 2.187251 0.000000 4 H 1.106489 2.182193 1.761910 0.000000 5 H 2.187257 1.107340 2.305101 2.896070 0.000000 6 H 2.182193 1.106496 2.896204 2.291991 1.761918 7 C 2.535676 2.918192 3.445402 2.977775 3.871311 8 H 3.460178 3.987155 4.319168 3.737571 4.951479 9 C 1.522408 2.534508 2.154556 2.176561 3.282485 10 H 2.209216 3.515162 2.518829 2.574065 4.184451 11 C 2.918261 2.535632 3.871253 3.459194 3.445389 12 H 3.987251 3.460153 4.951426 4.449629 4.319131 13 C 2.534452 1.522366 3.282282 3.291615 2.154538 14 H 3.515123 2.209233 4.184155 4.210502 2.518657 15 C 4.635179 4.635362 4.983081 5.575489 4.983524 16 C 3.042424 2.635052 3.288466 4.106871 2.713118 17 C 2.634711 3.042736 2.712584 3.664468 3.289200 18 H 4.817580 4.817650 5.368953 5.621195 5.369217 19 H 3.473442 2.810508 3.497334 4.538801 2.451721 20 H 2.810432 3.474047 2.451435 3.796352 3.498421 21 H 5.608739 5.608952 5.833526 6.582788 5.834031 22 O 3.866158 4.304975 4.033232 4.787484 4.650109 23 O 4.304661 3.866291 4.649401 5.314320 4.033507 6 7 8 9 10 6 H 0.000000 7 C 3.458896 0.000000 8 H 4.449243 1.083796 0.000000 9 C 3.291524 1.462521 2.205943 0.000000 10 H 4.210272 2.179511 2.479015 1.093884 0.000000 11 C 2.977606 1.351818 2.147621 2.394801 3.361196 12 H 3.737451 2.147618 2.542984 3.410428 4.296759 13 C 2.176523 2.394757 3.410396 2.660174 3.752437 14 H 2.574345 3.361181 4.296768 3.752390 4.843313 15 C 5.575618 3.270963 3.521197 3.556492 4.036256 16 C 3.664920 2.969449 3.842429 2.745988 3.612779 17 C 4.107065 2.605730 3.309044 1.884432 2.405992 18 H 5.621151 2.907606 2.910408 3.614857 4.093652 19 H 3.796675 3.949079 4.882881 3.569652 4.423095 20 H 4.539310 3.456191 4.120107 2.357942 2.546676 21 H 6.582973 4.349634 4.517745 4.545663 4.914455 22 O 5.314484 2.944080 3.226093 2.690854 2.902749 23 O 4.787725 3.436085 4.038943 3.662895 4.435214 11 12 13 14 15 11 C 0.000000 12 H 1.083801 0.000000 13 C 1.462472 2.205919 0.000000 14 H 2.179532 2.479094 1.093857 0.000000 15 C 3.271032 3.521253 3.556783 4.036378 0.000000 16 C 2.605984 3.309364 1.885027 2.406431 2.341438 17 C 2.969491 3.842475 2.746392 3.613055 2.341479 18 H 2.907598 2.910325 3.614972 4.093594 1.098294 19 H 3.456242 4.120287 2.358242 2.546932 3.200266 20 H 3.949277 4.883046 3.570203 4.423497 3.200169 21 H 4.349706 4.517808 4.545980 4.914600 1.097756 22 O 3.436129 4.038929 3.663269 4.435428 1.448097 23 O 2.944240 3.226352 2.691183 2.902940 1.448117 16 17 18 19 20 16 C 0.000000 17 C 1.499659 0.000000 18 H 2.950253 2.950281 0.000000 19 H 1.086455 2.287012 3.919351 0.000000 20 H 2.286933 1.086492 3.919336 2.700495 0.000000 21 H 3.127295 3.127357 1.863803 3.773165 3.773017 22 O 2.350347 1.429073 2.083566 3.235535 2.048900 23 O 1.429004 2.350364 2.083561 2.048926 3.235402 21 22 23 21 H 0.000000 22 O 2.067436 0.000000 23 O 2.067447 2.321875 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): 1.9791300 1.1028756 1.0113763 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 383.3193689183 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000096 0.000000 0.000019 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) = -0.524293243030E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-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 -0.000295672 -0.000080946 -0.000231162 2 6 -0.000299452 0.000083504 -0.000234257 3 1 0.001551479 -0.000173095 -0.000152010 4 1 -0.001202918 0.000564290 0.001663052 5 1 0.001549650 0.000174167 -0.000151995 6 1 -0.001203175 -0.000565418 0.001661284 7 6 -0.003245984 -0.005163670 0.005276303 8 1 0.004025069 0.001014101 0.001056477 9 6 -0.046260443 -0.014135044 -0.039357144 10 1 -0.000693328 -0.000617397 -0.000375795 11 6 -0.003243436 0.005164867 0.005281902 12 1 0.004026739 -0.001013207 0.001057296 13 6 -0.046274093 0.014153571 -0.039367398 14 1 -0.000695690 0.000617848 -0.000377136 15 6 0.005056968 0.000000551 -0.001750890 16 6 0.042900888 -0.018558941 0.037483976 17 6 0.042882755 0.018533643 0.037473401 18 1 0.000100747 0.000000015 -0.000075718 19 1 -0.002617564 0.003049753 -0.001545094 20 1 -0.002615672 -0.003050222 -0.001544581 21 1 0.000430517 0.000000293 -0.000280833 22 8 0.003064921 -0.002473651 -0.002754487 23 8 0.003057695 0.002474991 -0.002755190 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274093 RMS 0.014867604 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017079 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80491 # 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 2.122368 0.771929 -0.577936 2 6 0 2.122719 -0.771476 -0.577965 3 1 0 2.091068 1.152211 -1.617500 4 1 0 3.071671 1.148593 -0.153867 5 1 0 2.091796 -1.151745 -1.617543 6 1 0 3.072112 -1.147720 -0.153709 7 6 0 0.627874 0.674235 1.470295 8 1 0 0.278669 1.274934 2.301337 9 6 0 0.923004 1.325618 0.185770 10 1 0 0.864599 2.419293 0.184656 11 6 0 0.628026 -0.674737 1.470114 12 1 0 0.278891 -1.275730 2.300977 13 6 0 0.923488 -1.325677 0.185495 14 1 0 0.865081 -2.419323 0.183855 15 6 0 -2.356915 -0.000263 0.320334 16 6 0 -0.481193 -0.755085 -0.869915 17 6 0 -0.481257 0.755543 -0.869468 18 1 0 -2.197967 -0.000575 1.407154 19 1 0 -0.361489 -1.338711 -1.781169 20 1 0 -0.361934 1.339576 -1.780554 21 1 0 -3.402344 -0.000268 -0.014971 22 8 0 -1.709301 1.160300 -0.252672 23 8 0 -1.709083 -1.160399 -0.253336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543404 0.000000 3 H 1.107378 2.186825 0.000000 4 H 1.105843 2.183354 1.761766 0.000000 5 H 2.186832 1.107377 2.303956 2.897250 0.000000 6 H 2.183354 1.105848 2.897381 2.296314 1.761773 7 C 2.537382 2.918905 3.450200 2.972383 3.874534 8 H 3.455786 3.984807 4.319390 3.720866 4.953162 9 C 1.525875 2.533852 2.155511 2.182535 3.279534 10 H 2.208470 3.513611 2.521406 2.569133 4.184047 11 C 2.918974 2.537339 3.874479 3.454453 3.450185 12 H 3.984903 3.455760 4.953114 4.438831 4.319351 13 C 2.533789 1.525832 3.279323 3.294217 2.155491 14 H 3.513572 2.208489 4.183752 4.208697 2.521234 15 C 4.633265 4.633446 4.986777 5.569047 4.987214 16 C 3.032417 2.620279 3.288341 4.093844 2.708609 17 C 2.619947 3.032730 2.708091 3.645528 3.289068 18 H 4.816912 4.816981 5.373386 5.614843 5.373644 19 H 3.474495 2.817933 3.499502 4.541078 2.465835 20 H 2.817848 3.475091 2.465545 3.804238 3.500578 21 H 5.606752 5.606964 5.837284 6.576629 5.837784 22 O 3.865012 4.303713 4.038023 4.782007 4.653683 23 O 4.303402 3.865145 4.652983 5.310080 4.038294 6 7 8 9 10 6 H 0.000000 7 C 3.454158 0.000000 8 H 4.438448 1.083242 0.000000 9 C 3.294133 1.470172 2.212094 0.000000 10 H 4.208466 2.180398 2.476532 1.095234 0.000000 11 C 2.972216 1.348972 2.148068 2.395406 3.358778 12 H 3.720746 2.148065 2.550664 3.414088 4.298263 13 C 2.182501 2.395359 3.414052 2.651295 3.745433 14 H 2.569418 3.358764 4.298272 3.745390 4.838617 15 C 5.569174 3.268994 3.535082 3.540330 4.031230 16 C 3.645969 2.957967 3.841250 2.723154 3.605545 17 C 4.094039 2.590613 3.301706 1.846744 2.385492 18 H 5.614799 2.905983 2.925785 3.604307 4.090181 19 H 3.804566 3.950039 4.889559 3.552101 4.414788 20 H 4.541579 3.462719 4.132358 2.348977 2.555822 21 H 6.576814 4.347831 4.532250 4.528456 4.909270 22 O 5.310241 2.944022 3.238538 2.673685 2.898497 23 O 4.782250 3.434845 4.050723 3.647051 4.430561 11 12 13 14 15 11 C 0.000000 12 H 1.083246 0.000000 13 C 1.470124 2.212072 0.000000 14 H 2.180421 2.476616 1.095207 0.000000 15 C 3.269064 3.535143 3.540614 4.031344 0.000000 16 C 2.590860 3.302023 1.847321 2.385911 2.346227 17 C 2.958015 3.841304 2.723551 3.605813 2.346266 18 H 2.905976 2.925708 3.604418 4.090118 1.098381 19 H 3.462779 4.132550 2.349278 2.556075 3.192096 20 H 3.950230 4.889721 3.552637 4.415177 3.191997 21 H 4.347905 4.532319 4.528767 4.909407 1.097886 22 O 3.434887 4.050713 3.647417 4.430767 1.447289 23 O 2.944185 3.238805 2.674009 2.898680 1.447307 16 17 18 19 20 16 C 0.000000 17 C 1.510628 0.000000 18 H 2.949854 2.949884 0.000000 19 H 1.088729 2.287234 3.915183 0.000000 20 H 2.287158 1.088766 3.915164 2.678286 0.000000 21 H 3.135889 3.135947 1.863589 3.762669 3.762520 22 O 2.357528 1.432605 2.083614 3.224585 2.044985 23 O 1.432537 2.357542 2.083609 2.045012 3.224450 21 22 23 21 H 0.000000 22 O 2.066353 0.000000 23 O 2.066363 2.320698 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): 1.9840601 1.1067802 1.0143122 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 383.5927540641 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000129 0.000000 0.000059 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) = -0.618653413130E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-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 -0.001205207 -0.000151234 -0.000319934 2 6 -0.001209932 0.000154050 -0.000323174 3 1 0.001665642 -0.000136191 -0.000120049 4 1 -0.001404095 0.000597604 0.001881081 5 1 0.001663966 0.000137375 -0.000120032 6 1 -0.001404627 -0.000598906 0.001879490 7 6 -0.002901062 -0.003887251 0.003975762 8 1 0.004162374 0.001028536 0.000958553 9 6 -0.046581044 -0.014319532 -0.038172580 10 1 -0.000886463 -0.000678044 -0.000535389 11 6 -0.002897986 0.003889320 0.003980672 12 1 0.004164183 -0.001027600 0.000959282 13 6 -0.046604619 0.014341535 -0.038189918 14 1 -0.000888907 0.000678723 -0.000536782 15 6 0.005549437 0.000000318 -0.001824031 16 6 0.042221175 -0.016789667 0.037252320 17 6 0.042195181 0.016759929 0.037235111 18 1 0.000122884 0.000000067 -0.000080066 19 1 -0.002127924 0.003041040 -0.001077869 20 1 -0.002125908 -0.003041557 -0.001077752 21 1 0.000475851 0.000000260 -0.000301488 22 8 0.004012228 -0.002567744 -0.002721500 23 8 0.004004852 0.002568968 -0.002721705 ------------------------------------------------------------------- Cartesian Forces: Max 0.046604619 RMS 0.014662160 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= -0.0010601142 Current lowest Hessian eigenvalue = 0.0005782222 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685609 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06276 # 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 2.121835 0.771870 -0.578044 2 6 0 2.122184 -0.771416 -0.578073 3 1 0 2.097525 1.151790 -1.617897 4 1 0 3.066051 1.150888 -0.146376 5 1 0 2.098247 -1.151320 -1.617939 6 1 0 3.066489 -1.150020 -0.146224 7 6 0 0.627015 0.673145 1.471356 8 1 0 0.294538 1.278879 2.304852 9 6 0 0.908278 1.321087 0.173904 10 1 0 0.860902 2.416710 0.182359 11 6 0 0.627167 -0.673646 1.471176 12 1 0 0.294767 -1.279672 2.304494 13 6 0 0.908753 -1.321138 0.173623 14 1 0 0.861374 -2.416737 0.181553 15 6 0 -2.355083 -0.000263 0.319748 16 6 0 -0.467998 -0.760112 -0.858189 17 6 0 -0.468072 0.760560 -0.857749 18 1 0 -2.197456 -0.000575 1.406846 19 1 0 -0.368567 -1.327496 -1.784712 20 1 0 -0.369004 1.328359 -1.784098 21 1 0 -3.400464 -0.000267 -0.016146 22 8 0 -1.708234 1.159682 -0.253311 23 8 0 -1.708018 -1.159781 -0.253975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543287 0.000000 3 H 1.107350 2.186450 0.000000 4 H 1.105230 2.184605 1.761651 0.000000 5 H 2.186458 1.107349 2.303110 2.898672 0.000000 6 H 2.184606 1.105236 2.898800 2.300907 1.761658 7 C 2.538558 2.919324 3.454705 2.965501 3.877750 8 H 3.450675 3.981866 4.319128 3.702186 4.954546 9 C 1.529636 2.533300 2.157202 2.188043 3.277122 10 H 2.207637 3.511871 2.523921 2.563797 4.183651 11 C 2.919392 2.538514 3.877698 3.448703 3.454689 12 H 3.981963 3.450648 4.954502 4.426556 4.319085 13 C 2.533231 1.529593 3.276904 3.296551 2.157181 14 H 3.511832 2.207658 4.183357 4.206671 2.523748 15 C 4.630876 4.631055 4.990732 5.561574 4.991163 16 C 3.022034 2.605309 3.288531 4.080208 2.704788 17 C 2.604991 3.022349 2.704288 3.626076 3.289250 18 H 4.815884 4.815952 5.378092 5.607394 5.378346 19 H 3.473541 2.822949 3.500899 4.541269 2.478713 20 H 2.822857 3.474128 2.478419 3.809623 3.501962 21 H 5.604258 5.604469 5.841294 6.569469 5.841788 22 O 3.863325 4.301943 4.043013 4.775490 4.657493 23 O 4.301636 3.863458 4.656801 5.304950 4.043281 6 7 8 9 10 6 H 0.000000 7 C 3.448410 0.000000 8 H 4.426176 1.082668 0.000000 9 C 3.296472 1.477268 2.217971 0.000000 10 H 4.206440 2.180879 2.473945 1.096679 0.000000 11 C 2.965333 1.346792 2.148956 2.396017 3.356484 12 H 3.702063 2.148954 2.558551 3.417566 4.299675 13 C 2.188015 2.395966 3.417526 2.642226 3.738164 14 H 2.564087 3.356469 4.299683 3.738126 4.833447 15 C 5.561700 3.266892 3.549272 3.523742 4.025319 16 C 3.626502 2.946195 3.839763 2.700138 3.597348 17 C 4.080405 2.575187 3.294279 1.809099 2.364493 18 H 5.607349 2.904427 2.941675 3.593400 4.086097 19 H 3.809954 3.949143 4.894633 3.532917 4.404547 20 H 4.541762 3.466892 4.142734 2.337792 2.562055 21 H 6.569652 4.345887 4.547119 4.510804 4.903103 22 O 5.305108 2.943566 3.251077 2.656068 2.893162 23 O 4.775732 3.433477 4.062621 3.630811 4.425045 11 12 13 14 15 11 C 0.000000 12 H 1.082671 0.000000 13 C 1.477220 2.217952 0.000000 14 H 2.180904 2.474033 1.096651 0.000000 15 C 3.266963 3.549340 3.524016 4.025424 0.000000 16 C 2.575424 3.294590 1.809649 2.364888 2.350743 17 C 2.946250 3.839825 2.700526 3.597609 2.350779 18 H 2.904421 2.941605 3.593503 4.086028 1.098467 19 H 3.466960 4.142935 2.338089 2.562303 3.183794 20 H 3.949328 4.894793 3.533435 4.404923 3.183695 21 H 4.345962 4.547195 4.511104 4.903231 1.098020 22 O 3.433518 4.062613 3.631165 4.425241 1.446472 23 O 2.943733 3.251352 2.656382 2.893336 1.446490 16 17 18 19 20 16 C 0.000000 17 C 1.520672 0.000000 18 H 2.949290 2.949320 0.000000 19 H 1.090988 2.286731 3.910448 0.000000 20 H 2.286661 1.091023 3.910426 2.655855 0.000000 21 H 3.144162 3.144213 1.863367 3.752568 3.752419 22 O 2.364249 1.436192 2.083664 3.213402 2.040906 23 O 1.436126 2.364258 2.083659 2.040934 3.213265 21 22 23 21 H 0.000000 22 O 2.065277 0.000000 23 O 2.065287 2.319463 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): 1.9893735 1.1109500 1.0174239 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 383.8987482058 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000163 0.000000 0.000096 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) = -0.710727552686E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-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 -0.002140389 -0.000205610 -0.000355574 2 6 -0.002146447 0.000208720 -0.000359068 3 1 0.001738226 -0.000087628 -0.000075383 4 1 -0.001579943 0.000606002 0.002061850 5 1 0.001736758 0.000088926 -0.000075383 6 1 -0.001580841 -0.000607492 0.002060514 7 6 -0.002516000 -0.002878416 0.002721510 8 1 0.004226795 0.001016847 0.000835851 9 6 -0.045710554 -0.014027589 -0.036180296 10 1 -0.001059946 -0.000705984 -0.000671581 11 6 -0.002512806 0.002881349 0.002725259 12 1 0.004228713 -0.001015907 0.000836420 13 6 -0.045744810 0.014053217 -0.036205200 14 1 -0.001062474 0.000706934 -0.000673043 15 6 0.005960103 0.000000043 -0.001859645 16 6 0.040447454 -0.014809391 0.036110019 17 6 0.040413680 0.014775489 0.036085951 18 1 0.000146462 0.000000125 -0.000083438 19 1 -0.001618427 0.002952207 -0.000659073 20 1 -0.001616563 -0.002952912 -0.000659527 21 1 0.000515644 0.000000206 -0.000318153 22 8 0.004941254 -0.002602053 -0.002631206 23 8 0.004934112 0.002602919 -0.002630802 ------------------------------------------------------------------- Cartesian Forces: Max 0.045744810 RMS 0.014124439 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487231 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32061 # 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 2.120964 0.771794 -0.578158 2 6 0 2.121311 -0.771339 -0.578189 3 1 0 2.104496 1.151562 -1.618118 4 1 0 3.059530 1.153278 -0.137887 5 1 0 2.105213 -1.151086 -1.618161 6 1 0 3.059964 -1.152417 -0.137739 7 6 0 0.626248 0.672304 1.472063 8 1 0 0.311290 1.282927 2.308026 9 6 0 0.893320 1.316514 0.162255 10 1 0 0.856392 2.413952 0.179472 11 6 0 0.626402 -0.672804 1.471884 12 1 0 0.311527 -1.283717 2.307671 13 6 0 0.893782 -1.316555 0.161964 14 1 0 0.856853 -2.413975 0.178660 15 6 0 -2.353040 -0.000263 0.319127 16 6 0 -0.454928 -0.764699 -0.846428 17 6 0 -0.455014 0.765134 -0.845997 18 1 0 -2.196824 -0.000574 1.406513 19 1 0 -0.373992 -1.316203 -1.786866 20 1 0 -0.374422 1.317062 -1.786255 21 1 0 -3.398347 -0.000266 -0.017436 22 8 0 -1.706890 1.159034 -0.253951 23 8 0 -1.706675 -1.159132 -0.254616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543134 0.000000 3 H 1.107254 2.186157 0.000000 4 H 1.104660 2.185926 1.761584 0.000000 5 H 2.186166 1.107253 2.302648 2.900349 0.000000 6 H 2.185927 1.104665 2.900475 2.305695 1.761590 7 C 2.539189 2.919392 3.458920 2.957049 3.880924 8 H 3.444741 3.978244 4.318270 3.681321 4.955555 9 C 1.533637 2.532854 2.159603 2.192988 3.275304 10 H 2.206769 3.510007 2.526405 2.558092 4.183364 11 C 2.919461 2.539145 3.880874 3.441809 3.458903 12 H 3.978341 3.444711 4.955516 4.412620 4.318223 13 C 2.532778 1.533596 3.275076 3.298553 2.159581 14 H 3.509968 2.206790 4.183070 4.204436 2.526233 15 C 4.627948 4.628125 4.994922 5.552966 4.995347 16 C 3.011312 2.590174 3.289105 4.065966 2.701701 17 C 2.589874 3.011631 2.701220 3.606119 3.289817 18 H 4.814434 4.814500 5.383044 5.598733 5.383294 19 H 3.470665 2.825653 3.501605 4.539443 2.490418 20 H 2.825556 3.471243 2.490120 3.812607 3.502656 21 H 5.601186 5.601395 5.845526 6.561201 5.846014 22 O 3.861027 4.299603 4.048169 4.767836 4.661528 23 O 4.299300 3.861161 4.660845 5.298828 4.048433 6 7 8 9 10 6 H 0.000000 7 C 3.441517 0.000000 8 H 4.412241 1.082079 0.000000 9 C 3.298478 1.483890 2.223560 0.000000 10 H 4.204205 2.181077 2.471254 1.098195 0.000000 11 C 2.956879 1.345108 2.150189 2.396613 3.354294 12 H 3.681192 2.150187 2.566644 3.420890 4.301030 13 C 2.192968 2.396559 3.420846 2.633069 3.730736 14 H 2.558385 3.354279 4.301038 3.730703 4.827927 15 C 5.553088 3.264623 3.563839 3.506759 4.018506 16 C 3.606526 2.934164 3.838026 2.677062 3.588294 17 C 4.066165 2.559521 3.286822 1.771608 2.343069 18 H 5.598685 2.902895 2.958165 3.582162 4.081384 19 H 3.812938 3.946550 4.898289 3.512314 4.392538 20 H 4.539927 3.468961 4.151446 2.324621 2.565570 21 H 6.561380 4.343769 4.562431 4.492728 4.895920 22 O 5.298981 2.942714 3.263760 2.638014 2.886709 23 O 4.768076 3.431925 4.074675 3.614219 4.418674 11 12 13 14 15 11 C 0.000000 12 H 1.082082 0.000000 13 C 1.483845 2.223545 0.000000 14 H 2.181103 2.471346 1.098168 0.000000 15 C 3.264695 3.563913 3.507018 4.018600 0.000000 16 C 2.559744 3.287122 1.772122 2.343435 2.354933 17 C 2.934229 3.838098 2.677437 3.588545 2.354962 18 H 2.902890 2.958101 3.582255 4.081307 1.098550 19 H 3.469035 4.151653 2.324907 2.565809 3.175458 20 H 3.946731 4.898449 3.512811 4.392900 3.175359 21 H 4.343845 4.562514 4.493014 4.896037 1.098155 22 O 3.431965 4.074671 3.614556 4.418860 1.445647 23 O 2.942884 3.264042 2.638313 2.886873 1.445664 16 17 18 19 20 16 C 0.000000 17 C 1.529833 0.000000 18 H 2.948531 2.948562 0.000000 19 H 1.093221 2.285555 3.905287 0.000000 20 H 2.285494 1.093254 3.905263 2.633265 0.000000 21 H 3.152032 3.152073 1.863140 3.742900 3.742753 22 O 2.370482 1.439746 2.083715 3.202068 2.036761 23 O 1.439685 2.370483 2.083711 2.036789 3.201930 21 22 23 21 H 0.000000 22 O 2.064205 0.000000 23 O 2.064214 2.318166 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): 1.9950362 1.1153974 1.0207233 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 384.2375334211 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000198 0.000000 0.000130 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) = -0.798521302583E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-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 -0.003056194 -0.000241175 -0.000329958 2 6 -0.003063984 0.000244628 -0.000333822 3 1 0.001766277 -0.000030895 -0.000019690 4 1 -0.001722589 0.000588640 0.002197478 5 1 0.001765058 0.000032303 -0.000019721 6 1 -0.001723946 -0.000590334 0.002196474 7 6 -0.002093647 -0.002095828 0.001564063 8 1 0.004220441 0.000980730 0.000697725 9 6 -0.043653713 -0.013245485 -0.033413739 10 1 -0.001203400 -0.000697312 -0.000775278 11 6 -0.002090766 0.002099610 0.001566193 12 1 0.004222428 -0.000979831 0.000698053 13 6 -0.043698663 0.013274643 -0.033446127 14 1 -0.001206024 0.000698553 -0.000776826 15 6 0.006282143 -0.000000295 -0.001858749 16 6 0.037615520 -0.012673414 0.034053640 17 6 0.037574657 0.012635927 0.034022977 18 1 0.000171239 0.000000187 -0.000085814 19 1 -0.001128028 0.002797621 -0.000313793 20 1 -0.001126523 -0.002798648 -0.000314917 21 1 0.000548982 0.000000130 -0.000330448 22 8 0.005803643 -0.002572438 -0.002489425 23 8 0.005797089 0.002572683 -0.002488298 ------------------------------------------------------------------- Cartesian Forces: Max 0.043698663 RMS 0.013258097 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401528 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57847 # 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 2.119706 0.771703 -0.578260 2 6 0 2.120049 -0.771247 -0.578292 3 1 0 2.112023 1.151572 -1.618105 4 1 0 3.051996 1.155725 -0.128269 5 1 0 2.112735 -1.151090 -1.618148 6 1 0 3.052423 -1.154871 -0.128125 7 6 0 0.625583 0.671648 1.472429 8 1 0 0.329146 1.287091 2.310852 9 6 0 0.878162 1.311958 0.150841 10 1 0 0.851002 2.411094 0.176002 11 6 0 0.625738 -0.672146 1.472250 12 1 0 0.329391 -1.287877 2.310497 13 6 0 0.878606 -1.311988 0.150537 14 1 0 0.851452 -2.411111 0.175183 15 6 0 -2.350741 -0.000263 0.318466 16 6 0 -0.442055 -0.768848 -0.834670 17 6 0 -0.442157 0.769270 -0.834252 18 1 0 -2.196035 -0.000574 1.406147 19 1 0 -0.377830 -1.304807 -1.787862 20 1 0 -0.378255 1.305661 -1.787256 21 1 0 -3.395942 -0.000266 -0.018867 22 8 0 -1.705224 1.158353 -0.254596 23 8 0 -1.705011 -1.158452 -0.255260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542950 0.000000 3 H 1.107085 2.185980 0.000000 4 H 1.104142 2.187297 1.761584 0.000000 5 H 2.185990 1.107084 2.302663 2.902301 0.000000 6 H 2.187298 1.104146 2.902426 2.310596 1.761589 7 C 2.539240 2.919046 3.462836 2.946871 3.884026 8 H 3.437833 3.973819 4.316679 3.657934 4.956103 9 C 1.537821 2.532520 2.162708 2.197241 3.274156 10 H 2.205929 3.508095 2.528911 2.552040 4.183312 11 C 2.919115 2.539194 3.883978 3.433585 3.462818 12 H 3.973916 3.437799 4.956067 4.396743 4.316628 13 C 2.532439 1.537782 3.273919 3.300147 2.162686 14 H 3.508055 2.205950 4.183017 4.201999 2.528739 15 C 4.624386 4.624560 4.999329 5.543054 4.999749 16 C 3.000277 2.574900 3.290152 4.051096 2.699425 17 C 2.574622 3.000601 2.698965 3.585647 3.290858 18 H 4.812473 4.812537 5.388218 5.588675 5.388464 19 H 3.465937 2.826155 3.501712 4.535656 2.501069 20 H 2.826056 3.466507 2.500768 3.813312 3.502750 21 H 5.597430 5.597636 5.849955 6.551656 5.850437 22 O 3.858023 4.296609 4.053465 4.758898 4.665792 23 O 4.296311 3.858155 4.665116 5.291565 4.053727 6 7 8 9 10 6 H 0.000000 7 C 3.433292 0.000000 8 H 4.396365 1.081480 0.000000 9 C 3.300073 1.490096 2.228830 0.000000 10 H 4.201768 2.181103 2.468461 1.099760 0.000000 11 C 2.946697 1.343794 2.151704 2.397188 3.352219 12 H 3.657795 2.151703 2.574968 3.424091 4.302387 13 C 2.197230 2.397130 3.424044 2.623946 3.723272 14 H 2.552334 3.352203 4.302392 3.723244 4.822205 15 C 5.543171 3.262146 3.578921 3.489389 4.010747 16 C 3.586028 2.921915 3.836137 2.654046 3.578475 17 C 4.051298 2.543692 3.279439 1.734404 2.321305 18 H 5.588622 2.901344 2.975417 3.570604 4.076006 19 H 3.813640 3.942424 4.900735 3.490494 4.378894 20 H 4.536132 3.469180 4.158756 2.309729 2.566600 21 H 6.551829 4.341439 4.578335 4.474226 4.887654 22 O 5.291711 2.941455 3.276699 2.619514 2.879073 23 O 4.759134 3.430137 4.086980 3.597308 4.411445 11 12 13 14 15 11 C 0.000000 12 H 1.081482 0.000000 13 C 1.490055 2.228821 0.000000 14 H 2.181129 2.468556 1.099734 0.000000 15 C 3.262218 3.579000 3.489628 4.010829 0.000000 16 C 2.543897 3.279725 1.734871 2.321635 2.358713 17 C 2.921990 3.836219 2.654403 3.578715 2.358735 18 H 2.901341 2.975361 3.570683 4.075921 1.098628 19 H 3.469256 4.158966 2.309995 2.566824 3.167148 20 H 3.942601 4.900896 3.490965 4.379240 3.167050 21 H 4.341516 4.578426 4.474491 4.887758 1.098289 22 O 3.430176 4.086980 3.597624 4.411618 1.444813 23 O 2.941628 3.276988 2.619794 2.879225 1.444829 16 17 18 19 20 16 C 0.000000 17 C 1.538118 0.000000 18 H 2.947533 2.947564 0.000000 19 H 1.095423 2.283705 3.899819 0.000000 20 H 2.283655 1.095453 3.899794 2.610469 0.000000 21 H 3.159383 3.159412 1.862912 3.733653 3.733507 22 O 2.376171 1.443165 2.083764 3.190617 2.032632 23 O 1.443110 2.376162 2.083761 2.032658 3.190478 21 22 23 21 H 0.000000 22 O 2.063127 0.000000 23 O 2.063135 2.316806 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): 2.0010103 1.1201468 1.0242306 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 384.6098830247 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000234 0.000000 0.000164 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) = -0.880011627498E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-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 -0.003909760 -0.000254574 -0.000233643 2 6 -0.003919663 0.000258432 -0.000238011 3 1 0.001745689 0.000030594 0.000045441 4 1 -0.001822484 0.000544161 0.002278603 5 1 0.001744749 -0.000029088 0.000045371 6 1 -0.001824394 -0.000546066 0.002278001 7 6 -0.001627224 -0.001489926 0.000538767 8 1 0.004139820 0.000919646 0.000551974 9 6 -0.040373368 -0.011950873 -0.029860826 10 1 -0.001307203 -0.000648959 -0.000839084 11 6 -0.001625116 0.001494543 0.000538863 12 1 0.004141817 -0.000918839 0.000551976 13 6 -0.040427904 0.011983035 -0.029899758 14 1 -0.001309928 0.000650484 -0.000840729 15 6 0.006501441 -0.000000717 -0.001819230 16 6 0.033716161 -0.010399049 0.031035660 17 6 0.033669841 0.010359024 0.030999416 18 1 0.000197062 0.000000250 -0.000086987 19 1 -0.000685456 0.002586814 -0.000056526 20 1 -0.000684436 -0.002588266 -0.000058318 21 1 0.000574187 0.000000035 -0.000337241 22 8 0.006545920 -0.002470653 -0.002297846 23 8 0.006540250 0.002469994 -0.002295874 ------------------------------------------------------------------- Cartesian Forces: Max 0.040427904 RMS 0.012052159 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440356 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83631 # 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 2.117978 0.771601 -0.578317 2 6 0 2.118317 -0.771143 -0.578351 3 1 0 2.120188 1.151886 -1.617772 4 1 0 3.043266 1.158176 -0.117304 5 1 0 2.120896 -1.151397 -1.617815 6 1 0 3.043683 -1.157332 -0.117162 7 6 0 0.625040 0.671133 1.472454 8 1 0 0.348466 1.291394 2.313330 9 6 0 0.862826 1.307502 0.139699 10 1 0 0.844611 2.408228 0.171938 11 6 0 0.625196 -0.671629 1.472275 12 1 0 0.348720 -1.292177 2.312975 13 6 0 0.863246 -1.307519 0.139378 14 1 0 0.845048 -2.408237 0.171111 15 6 0 -2.348115 -0.000264 0.317754 16 6 0 -0.429478 -0.772540 -0.822975 17 6 0 -0.429599 0.772945 -0.822572 18 1 0 -2.195028 -0.000572 1.405737 19 1 0 -0.380156 -1.293221 -1.787946 20 1 0 -0.380577 1.294067 -1.787349 21 1 0 -3.393165 -0.000266 -0.020478 22 8 0 -1.703169 1.157639 -0.255250 23 8 0 -1.702958 -1.157738 -0.255913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542744 0.000000 3 H 1.106837 2.185965 0.000000 4 H 1.103690 2.188691 1.761680 0.000000 5 H 2.185975 1.106836 2.303283 2.904553 0.000000 6 H 2.188693 1.103693 2.904679 2.315509 1.761684 7 C 2.538626 2.918191 3.466423 2.934683 3.887025 8 H 3.429721 3.968407 4.314166 3.631485 4.956071 9 C 1.542123 2.532315 2.166536 2.200606 3.273802 10 H 2.205197 3.506232 2.531512 2.545658 4.183665 11 C 2.918260 2.538578 3.886978 3.423743 3.466403 12 H 3.968503 3.429681 4.956037 4.378477 4.314108 13 C 2.532228 1.542088 3.273554 3.301216 2.166514 14 H 3.506189 2.205217 4.183367 4.199363 2.531342 15 C 4.620033 4.620203 5.003942 5.531569 5.004357 16 C 2.988941 2.559513 3.291795 4.035541 2.698094 17 C 2.559261 2.989270 2.697657 3.564632 3.292496 18 H 4.809859 4.809920 5.393593 5.576924 5.393835 19 H 3.459389 2.824545 3.501318 4.529924 2.510840 20 H 2.824449 3.459949 2.510537 3.811853 3.502343 21 H 5.592823 5.593023 5.854559 6.540567 5.855037 22 O 3.854162 4.292825 4.058886 4.748440 4.670300 23 O 4.292534 3.854292 4.669632 5.282927 4.059147 6 7 8 9 10 6 H 0.000000 7 C 3.423448 0.000000 8 H 4.378098 1.080875 0.000000 9 C 3.301139 1.495910 2.233719 0.000000 10 H 4.199132 2.181067 2.465571 1.101349 0.000000 11 C 2.934501 1.342762 2.153466 2.397747 3.350305 12 H 3.631331 2.153465 2.583571 3.427209 4.303829 13 C 2.200607 2.397686 3.427159 2.615022 3.715937 14 H 2.545949 3.350286 4.303832 3.715914 4.816465 15 C 5.531676 3.259411 3.594754 3.471613 4.001949 16 C 3.564980 2.909501 3.834245 2.631229 3.567975 17 C 4.035748 2.527801 3.272317 1.697669 2.299307 18 H 5.576863 2.899728 2.993704 3.558705 4.069887 19 H 3.812172 3.936917 4.902203 3.467648 4.363706 20 H 4.530391 3.467800 4.164983 2.293414 2.565394 21 H 6.540731 4.338848 4.595090 4.455264 4.878178 22 O 5.283063 2.939763 3.290091 2.600533 2.870130 23 O 4.748668 3.428060 4.099707 3.580107 4.403326 11 12 13 14 15 11 C 0.000000 12 H 1.080876 0.000000 13 C 1.495874 2.233717 0.000000 14 H 2.181093 2.465666 1.101325 0.000000 15 C 3.259483 3.594839 3.471826 4.002016 0.000000 16 C 2.527982 3.272583 1.698077 2.299593 2.361957 17 C 2.909590 3.834340 2.631565 3.568200 2.361969 18 H 2.899725 2.993656 3.558766 4.069792 1.098701 19 H 3.467873 4.165190 2.293650 2.565597 3.158888 20 H 3.937092 4.902366 3.468087 4.364033 3.158790 21 H 4.338924 4.595187 4.455503 4.878266 1.098422 22 O 3.428096 4.099710 3.580394 4.403483 1.443962 23 O 2.939937 3.290386 2.600787 2.870267 1.443976 16 17 18 19 20 16 C 0.000000 17 C 1.545485 0.000000 18 H 2.946228 2.946256 0.000000 19 H 1.097593 2.281104 3.894138 0.000000 20 H 2.281069 1.097619 3.894114 2.587289 0.000000 21 H 3.166046 3.166059 1.862692 3.724768 3.724623 22 O 2.381216 1.446314 2.083807 3.179031 2.028593 23 O 1.446267 2.381193 2.083805 2.028617 3.178889 21 22 23 21 H 0.000000 22 O 2.062025 0.000000 23 O 2.062031 2.315376 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): 2.0072527 1.1252429 1.0279801 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 385.0176356955 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.953079612759E-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-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 -0.004653605 -0.000240725 -0.000052799 2 6 -0.004665912 0.000245050 -0.000057787 3 1 0.001670190 0.000093124 0.000118432 4 1 -0.001866617 0.000470149 0.002292240 5 1 0.001669529 -0.000091542 0.000118319 6 1 -0.001869153 -0.000472257 0.002292088 7 6 -0.001102039 -0.001015601 -0.000321894 8 1 0.003975056 0.000830273 0.000405716 9 6 -0.035812229 -0.010120298 -0.025494269 10 1 -0.001361194 -0.000558685 -0.000855905 11 6 -0.001101154 0.001021047 -0.000324156 12 1 0.003976980 -0.000829611 0.000405317 13 6 -0.035873616 0.010154264 -0.025537621 14 1 -0.001363995 0.000560438 -0.000857630 15 6 0.006591971 -0.000001235 -0.001734375 16 6 0.028724161 -0.007992481 0.026982610 17 6 0.028675446 0.007951671 0.026942940 18 1 0.000223868 0.000000308 -0.000086511 19 1 -0.000312516 0.002323408 0.000104805 20 1 -0.000312013 -0.002325349 0.000102443 21 1 0.000588383 -0.000000077 -0.000336315 22 8 0.007101516 -0.002282620 -0.002054291 23 8 0.007096942 0.002280751 -0.002051359 ------------------------------------------------------------------- Cartesian Forces: Max 0.035873616 RMS 0.010490937 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655866 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09415 # 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 2.115642 0.771496 -0.578274 2 6 0 2.115975 -0.771036 -0.578310 3 1 0 2.129141 1.152602 -1.616976 4 1 0 3.033040 1.160548 -0.104617 5 1 0 2.129846 -1.152104 -1.617020 6 1 0 3.033441 -1.159716 -0.104474 7 6 0 0.624673 0.670729 1.472122 8 1 0 0.369858 1.295869 2.315482 9 6 0 0.847328 1.303275 0.128901 10 1 0 0.837002 2.405488 0.167242 11 6 0 0.624828 -0.671223 1.471941 12 1 0 0.370123 -1.296648 2.315123 13 6 0 0.847719 -1.303276 0.128560 14 1 0 0.837423 -2.405486 0.166405 15 6 0 -2.345039 -0.000264 0.316974 16 6 0 -0.417359 -0.775708 -0.811454 17 6 0 -0.417503 0.776094 -0.811069 18 1 0 -2.193696 -0.000570 1.405267 19 1 0 -0.381030 -1.281286 -1.787399 20 1 0 -0.381450 1.282119 -1.786817 21 1 0 -3.389879 -0.000267 -0.022326 22 8 0 -1.700615 1.156888 -0.255918 23 8 0 -1.700405 -1.156988 -0.256580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542531 0.000000 3 H 1.106493 2.186180 0.000000 4 H 1.103327 2.190071 1.761910 0.000000 5 H 2.186191 1.106492 2.304707 2.907144 0.000000 6 H 2.190073 1.103330 2.907273 2.320264 1.761913 7 C 2.537177 2.916666 3.469604 2.919977 3.889867 8 H 3.420023 3.961698 4.310433 3.601074 4.955271 9 C 1.546449 2.532266 2.171136 2.202780 3.274443 10 H 2.204687 3.504557 2.534320 2.538970 4.184674 11 C 2.916735 2.537126 3.889821 3.411804 3.469583 12 H 3.961793 3.419974 4.955238 4.357073 4.310368 13 C 2.532177 1.546421 3.274183 3.301580 2.171118 14 H 3.504512 2.204705 4.184373 4.196521 2.534153 15 C 4.614625 4.614788 5.008747 5.518058 5.009158 16 C 2.977299 2.544044 3.294223 4.019199 2.697937 17 C 2.543824 2.977632 2.697524 3.543039 3.294919 18 H 4.806341 4.806397 5.399137 5.562977 5.399376 19 H 3.450981 2.820866 3.500544 4.522188 2.519963 20 H 2.820777 3.451531 2.519660 3.808322 3.501554 21 H 5.587080 5.587274 5.859317 6.527493 5.859791 22 O 3.849190 4.288028 4.064422 4.736074 4.675091 23 O 4.287745 3.849315 4.674431 5.272530 4.064683 6 7 8 9 10 6 H 0.000000 7 C 3.411502 0.000000 8 H 4.356691 1.080272 0.000000 9 C 3.301496 1.501310 2.238118 0.000000 10 H 4.196290 2.181097 2.462603 1.102928 0.000000 11 C 2.919782 1.341952 2.155463 2.398312 3.348642 12 H 3.600898 2.155463 2.592517 3.430290 4.305483 13 C 2.202792 2.398250 3.430238 2.606550 3.708981 14 H 2.539255 3.348621 4.305482 3.708964 4.810974 15 C 5.518151 3.256346 3.611739 3.453374 3.991922 16 C 3.543346 2.897020 3.832606 2.608806 3.556862 17 C 4.019409 2.512010 3.265796 1.661704 2.277235 18 H 5.562903 2.897984 3.013478 3.546399 4.062874 19 H 3.808625 3.930175 4.902978 3.443983 4.347013 20 H 4.522645 3.465078 4.170553 2.276031 2.562211 21 H 6.527642 4.335924 4.613127 4.435766 4.867249 22 O 5.272653 2.937590 3.304281 2.580994 2.859644 23 O 4.736290 3.425631 4.113149 3.562644 4.394234 11 12 13 14 15 11 C 0.000000 12 H 1.080272 0.000000 13 C 1.501281 2.238125 0.000000 14 H 2.181121 2.462698 1.102908 0.000000 15 C 3.256416 3.611830 3.453555 3.991970 0.000000 16 C 2.512163 3.266036 1.662039 2.277469 2.364447 17 C 2.897122 3.832714 2.609112 3.557070 2.364447 18 H 2.897981 3.013440 3.546439 4.062767 1.098766 19 H 3.465144 4.170750 2.276226 2.562383 3.150672 20 H 3.930349 4.903144 3.444386 4.347317 3.150575 21 H 4.336000 4.613230 4.435971 4.867318 1.098552 22 O 3.425663 4.113155 3.562897 4.394372 1.443083 23 O 2.937764 3.304580 2.581215 2.859761 1.443096 16 17 18 19 20 16 C 0.000000 17 C 1.551802 0.000000 18 H 2.944497 2.944523 0.000000 19 H 1.099727 2.277578 3.888330 0.000000 20 H 2.277559 1.099748 3.888307 2.563405 0.000000 21 H 3.171736 3.171731 1.862493 3.716136 3.715991 22 O 2.385433 1.448991 2.083836 3.167243 2.024730 23 O 1.448954 2.385394 2.083836 2.024749 3.167098 21 22 23 21 H 0.000000 22 O 2.060870 0.000000 23 O 2.060874 2.313876 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): 2.0137035 1.1307651 1.0320311 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 385.4642624990 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101551997244 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-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 -0.005225000 -0.000191625 0.000233896 2 6 -0.005239800 0.000196449 0.000228213 3 1 0.001529818 0.000151763 0.000197377 4 1 -0.001835808 0.000362882 0.002218460 5 1 0.001529393 -0.000150136 0.000197217 6 1 -0.001838985 -0.000365152 0.002218758 7 6 -0.000495169 -0.000635624 -0.000977935 8 1 0.003707254 0.000705484 0.000265932 9 6 -0.029929945 -0.007747512 -0.020310081 10 1 -0.001352996 -0.000425980 -0.000817528 11 6 -0.000495940 0.000641889 -0.000982698 12 1 0.003708981 -0.000705013 0.000265084 13 6 -0.029993203 0.007781102 -0.020354101 14 1 -0.001355799 0.000427837 -0.000819271 15 6 0.006507534 -0.000001839 -0.001590366 16 6 0.022646243 -0.005480060 0.021821497 17 6 0.022600131 0.005441200 0.021782126 18 1 0.000251540 0.000000349 -0.000083492 19 1 -0.000027155 0.002003738 0.000166898 20 1 -0.000027093 -0.002006151 0.000164195 21 1 0.000586607 -0.000000198 -0.000323577 22 8 0.007376397 -0.001985395 -0.001752299 23 8 0.007372995 0.001981991 -0.001748305 ------------------------------------------------------------------- Cartesian Forces: Max 0.029993203 RMS 0.008569198 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002175700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35195 # 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 2.112435 0.771404 -0.578007 2 6 0 2.112758 -0.770941 -0.578047 3 1 0 2.139131 1.153895 -1.615451 4 1 0 3.020817 1.162662 -0.089551 5 1 0 2.139835 -1.153386 -1.615497 6 1 0 3.021194 -1.161846 -0.089404 7 6 0 0.624606 0.670421 1.471384 8 1 0 0.394388 1.300530 2.317369 9 6 0 0.831689 1.299508 0.118605 10 1 0 0.827761 2.403101 0.161837 11 6 0 0.624760 -0.670911 1.471199 12 1 0 0.394663 -1.301308 2.317002 13 6 0 0.832044 -1.299490 0.118238 14 1 0 0.828162 -2.403087 0.160988 15 6 0 -2.341292 -0.000266 0.316103 16 6 0 -0.405997 -0.778205 -0.800353 17 6 0 -0.406166 0.778570 -0.799990 18 1 0 -2.191821 -0.000568 1.404713 19 1 0 -0.380484 -1.268760 -1.786609 20 1 0 -0.380905 1.269576 -1.786045 21 1 0 -3.385843 -0.000269 -0.024498 22 8 0 -1.697370 1.156108 -0.256608 23 8 0 -1.697161 -1.156210 -0.257268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542345 0.000000 3 H 1.106030 2.186755 0.000000 4 H 1.103100 2.191351 1.762333 0.000000 5 H 2.186767 1.106028 2.307281 2.910106 0.000000 6 H 2.191354 1.103102 2.910242 2.324508 1.762335 7 C 2.534528 2.914153 3.472187 2.901835 3.892431 8 H 3.408058 3.953128 4.304963 3.565165 4.953354 9 C 1.550636 2.532434 2.176593 2.203256 3.276437 10 H 2.204584 3.503311 2.537511 2.532071 4.186771 11 C 2.914223 2.534473 3.892383 3.396913 3.472164 12 H 3.953221 3.407998 4.953320 4.331204 4.304887 13 C 2.532343 1.550615 3.276165 3.300924 2.176580 14 H 3.503264 2.204599 4.186466 4.193455 2.537348 15 C 4.607667 4.607820 5.013700 5.501743 5.014106 16 C 2.965337 2.528556 3.297738 4.001907 2.699347 17 C 2.528374 2.965673 2.698959 3.520861 3.298427 18 H 4.801431 4.801480 5.404750 5.545947 5.404988 19 H 3.440586 2.815085 3.499574 4.512280 2.528754 20 H 2.815009 3.441122 2.528452 3.802793 3.500565 21 H 5.579687 5.579871 5.864177 6.511676 5.864645 22 O 3.842643 4.281812 4.070037 4.721148 4.680222 23 O 4.281541 3.842762 4.679572 5.259716 4.070299 6 7 8 9 10 6 H 0.000000 7 C 3.396600 0.000000 8 H 4.330815 1.079689 0.000000 9 C 3.300827 1.506202 2.241829 0.000000 10 H 4.193223 2.181368 2.459633 1.104446 0.000000 11 C 2.901619 1.341333 2.157697 2.398934 3.347416 12 H 3.564955 2.157698 2.601838 3.433393 4.307547 13 C 2.203279 2.398872 3.433340 2.598999 3.702851 14 H 2.532343 3.347391 4.307542 3.702839 4.806188 15 C 5.501814 3.252852 3.630575 3.434564 3.980310 16 C 3.521117 2.884692 3.831702 2.587130 3.545233 17 C 4.002117 2.496663 3.260560 1.627107 2.255391 18 H 5.545852 2.896020 3.035502 3.533537 4.054656 19 H 3.803071 3.922390 4.903500 3.419825 4.328840 20 H 4.512724 3.461341 4.176128 2.258090 2.557342 21 H 6.511804 4.332573 4.633202 4.415594 4.854416 22 O 5.259820 2.934863 3.319889 2.560760 2.847169 23 O 4.721343 3.422780 4.127821 3.544985 4.384014 11 12 13 14 15 11 C 0.000000 12 H 1.079689 0.000000 13 C 1.506181 2.241845 0.000000 14 H 2.181389 2.459723 1.104431 0.000000 15 C 3.252919 3.630670 3.434705 3.980333 0.000000 16 C 2.496782 3.260766 1.627357 2.255563 2.365805 17 C 2.884806 3.831822 2.587400 3.545417 2.365791 18 H 2.896016 3.035473 3.533550 4.054534 1.098823 19 H 3.461395 4.176307 2.258232 2.557471 3.142490 20 H 3.922562 4.903667 3.420181 4.329114 3.142395 21 H 4.332644 4.633309 4.415758 4.854460 1.098679 22 O 3.422807 4.127828 3.545195 4.384127 1.442163 23 O 2.935035 3.320188 2.560940 2.847262 1.442174 16 17 18 19 20 16 C 0.000000 17 C 1.556775 0.000000 18 H 2.942142 2.942165 0.000000 19 H 1.101815 2.272803 3.882497 0.000000 20 H 2.272801 1.101830 3.882476 2.538336 0.000000 21 H 3.175944 3.175918 1.862346 3.707598 3.707453 22 O 2.388487 1.450865 2.083835 3.155167 2.021171 23 O 1.450839 2.388429 2.083837 2.021185 3.155016 21 22 23 21 H 0.000000 22 O 2.059617 0.000000 23 O 2.059618 2.312318 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): 2.0202445 1.1368543 1.0364850 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 385.9552766804 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000378 0.000000 0.000283 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) = -0.106518822315 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-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 -0.005524030 -0.000095788 0.000657159 2 6 -0.005540980 0.000101058 0.000650819 3 1 0.001308589 0.000198090 0.000279015 4 1 -0.001700506 0.000218246 0.002024603 5 1 0.001308287 -0.000196468 0.000278814 6 1 -0.001704215 -0.000220569 0.002025243 7 6 0.000223985 -0.000321339 -0.001368597 8 1 0.003303004 0.000532803 0.000139413 9 6 -0.022789691 -0.004891460 -0.014405816 10 1 -0.001265619 -0.000255243 -0.000713220 11 6 0.000221212 0.000328353 -0.001375614 12 1 0.003304357 -0.000532532 0.000138128 13 6 -0.022847136 0.004921267 -0.014444866 14 1 -0.001268255 0.000256987 -0.000714848 15 6 0.006165397 -0.000002472 -0.001361517 16 6 0.015628646 -0.002965512 0.015543327 17 6 0.015592251 0.002932513 0.015509814 18 1 0.000279393 0.000000356 -0.000076271 19 1 0.000153344 0.001614833 0.000132171 20 1 0.000153186 -0.001617546 0.000129529 21 1 0.000559972 -0.000000314 -0.000291279 22 8 0.007220610 -0.001543152 -0.001380552 23 8 0.007218201 0.001537889 -0.001375454 ------------------------------------------------------------------- Cartesian Forces: Max 0.022847136 RMS 0.006326567 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003331229 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60962 # 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 2.107822 0.771376 -0.577197 2 6 0 2.108131 -0.770908 -0.577242 3 1 0 2.150504 1.156089 -1.612618 4 1 0 3.005799 1.164059 -0.070970 5 1 0 2.151204 -1.155564 -1.612666 6 1 0 3.006139 -1.163266 -0.070815 7 6 0 0.625185 0.670217 1.470144 8 1 0 0.423983 1.305266 2.319174 9 6 0 0.815995 1.296707 0.109188 10 1 0 0.816099 2.401532 0.155648 11 6 0 0.625336 -0.670700 1.469953 12 1 0 0.424269 -1.306042 2.318795 13 6 0 0.816307 -1.296668 0.108793 14 1 0 0.816477 -2.401502 0.154784 15 6 0 -2.336452 -0.000268 0.315121 16 6 0 -0.396051 -0.779739 -0.790356 17 6 0 -0.396244 0.780080 -0.790017 18 1 0 -2.188899 -0.000565 1.404039 19 1 0 -0.378540 -1.255416 -1.786262 20 1 0 -0.378962 1.256206 -1.785722 21 1 0 -3.380607 -0.000272 -0.027075 22 8 0 -1.693092 1.155349 -0.257321 23 8 0 -1.692885 -1.155455 -0.257977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542284 0.000000 3 H 1.105406 2.187948 0.000000 4 H 1.103099 2.192309 1.763029 0.000000 5 H 2.187961 1.105404 2.311653 2.913385 0.000000 6 H 2.192312 1.103101 2.913533 2.327324 1.763030 7 C 2.529832 2.909941 3.473628 2.878582 3.894346 8 H 3.392539 3.941584 4.296757 3.521150 4.949580 9 C 1.554321 2.532950 2.182957 2.201202 3.280427 10 H 2.205226 3.502977 2.541363 2.525368 4.190748 11 C 2.910012 2.529769 3.894296 3.377482 3.473601 12 H 3.941673 3.392461 4.949544 4.298450 4.296665 13 C 2.532864 1.554309 3.280146 3.298691 2.182953 14 H 3.502931 2.205237 4.190441 4.190146 2.541208 15 C 4.598178 4.598316 5.018577 5.481274 5.018977 16 C 2.953096 2.513250 3.302801 3.983522 2.702952 17 C 2.513109 2.953427 2.702588 3.498338 3.303477 18 H 4.794059 4.794097 5.410036 5.524209 5.410271 19 H 3.428078 2.807135 3.498797 4.499982 2.537659 20 H 2.807078 3.428592 2.537358 3.795454 3.499760 21 H 5.569644 5.569812 5.868928 6.491824 5.869390 22 O 3.833629 4.273419 4.075545 4.702593 4.685712 23 O 4.273167 3.833735 4.685075 5.243353 4.075807 6 7 8 9 10 6 H 0.000000 7 C 3.377152 0.000000 8 H 4.298049 1.079177 0.000000 9 C 3.298575 1.510331 2.244501 0.000000 10 H 4.189909 2.182155 2.456909 1.105801 0.000000 11 C 2.878334 1.340917 2.160130 2.399734 3.346999 12 H 3.520891 2.160133 2.611308 3.436585 4.310318 13 C 2.201231 2.399674 3.436533 2.593375 3.698496 14 H 2.525617 3.346972 4.310309 3.698490 4.803034 15 C 5.481312 3.248833 3.652485 3.415037 3.966441 16 C 3.498532 2.873178 3.832607 2.567073 3.533372 17 C 3.983723 2.482683 3.258169 1.595305 2.234539 18 H 5.524082 2.893681 3.061016 3.519793 4.044572 19 H 3.795694 3.914039 4.904665 3.396024 4.309460 20 H 4.500406 3.457218 4.182977 2.240591 2.551246 21 H 6.491917 4.328694 4.656632 4.394564 4.838842 22 O 5.243427 2.931535 3.338085 2.539652 2.831883 23 O 4.702756 3.419492 4.144633 3.527377 4.372441 11 12 13 14 15 11 C 0.000000 12 H 1.079176 0.000000 13 C 1.510318 2.244524 0.000000 14 H 2.182173 2.456990 1.105791 0.000000 15 C 3.248893 3.652579 3.415130 3.966433 0.000000 16 C 2.482764 3.258334 1.595461 2.234643 2.365334 17 C 2.873300 3.832735 2.567298 3.533526 2.365307 18 H 2.893674 3.060997 3.519774 4.044431 1.098869 19 H 3.457252 4.183127 2.240668 2.551321 3.134426 20 H 3.914205 4.904829 3.396324 4.309694 3.134331 21 H 4.328758 4.656739 4.394677 4.838852 1.098799 22 O 3.419509 4.144639 3.527536 4.372523 1.441197 23 O 2.931702 3.338379 2.539785 2.831943 1.441206 16 17 18 19 20 16 C 0.000000 17 C 1.559819 0.000000 18 H 2.938840 2.938860 0.000000 19 H 1.103814 2.266288 3.876863 0.000000 20 H 2.266300 1.103822 3.876843 2.511622 0.000000 21 H 3.177694 3.177649 1.862325 3.698991 3.698844 22 O 2.389771 1.451347 2.083765 3.142849 2.018197 23 O 1.451333 2.389694 2.083770 2.018205 3.142690 21 22 23 21 H 0.000000 22 O 2.058198 0.000000 23 O 2.058195 2.310803 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): 2.0265387 1.1437471 1.0415036 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 386.4957406722 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110048678680 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -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=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-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 -0.005362150 0.000056442 0.001243940 2 6 -0.005379967 -0.000051017 0.001237262 3 1 0.000983330 0.000214179 0.000354935 4 1 -0.001416906 0.000039317 0.001657914 5 1 0.000982922 -0.000212644 0.000354687 6 1 -0.001420751 -0.000041460 0.001658565 7 6 0.001076354 -0.000056776 -0.001392581 8 1 0.002706792 0.000295106 0.000030005 9 6 -0.014804624 -0.001818424 -0.008189537 10 1 -0.001075178 -0.000066009 -0.000530435 11 6 0.001071489 0.000064286 -0.001400831 12 1 0.002707513 -0.000294954 0.000028457 13 6 -0.014846711 0.001840051 -0.008216892 14 1 -0.001077334 0.000067336 -0.000531705 15 6 0.005417289 -0.000002952 -0.001003562 16 6 0.008246823 -0.000760168 0.008411968 17 6 0.008227955 0.000737678 0.008390960 18 1 0.000304177 0.000000295 -0.000061710 19 1 0.000209899 0.001134317 0.000017054 20 1 0.000209895 -0.001136870 0.000015076 21 1 0.000491955 -0.000000379 -0.000224095 22 8 0.006374612 -0.000911507 -0.000927778 23 8 0.006372617 0.000904153 -0.000921697 ------------------------------------------------------------------- Cartesian Forces: Max 0.014846711 RMS 0.003944212 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006059041 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86682 # 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 2.100821 0.771557 -0.574898 2 6 0 2.101105 -0.771082 -0.574953 3 1 0 2.163111 1.159633 -1.607198 4 1 0 2.987359 1.163528 -0.047606 5 1 0 2.163800 -1.159084 -1.607253 6 1 0 2.987643 -1.162766 -0.047443 7 6 0 0.627443 0.670158 1.468325 8 1 0 0.461364 1.309294 2.321467 9 6 0 0.800722 1.296026 0.101661 10 1 0 0.800787 2.401788 0.149021 11 6 0 0.627586 -0.670631 1.468123 12 1 0 0.461653 -1.310069 2.321064 13 6 0 0.800988 -1.295964 0.101238 14 1 0 0.801136 -2.401740 0.148142 15 6 0 -2.329801 -0.000272 0.314111 16 6 0 -0.389087 -0.779882 -0.783630 17 6 0 -0.389293 0.780201 -0.783309 18 1 0 -2.183658 -0.000561 1.403251 19 1 0 -0.375546 -1.241937 -1.787868 20 1 0 -0.375964 1.242692 -1.787351 21 1 0 -3.373513 -0.000278 -0.029759 22 8 0 -1.687356 1.154848 -0.258007 23 8 0 -1.687151 -1.154963 -0.258657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542640 0.000000 3 H 1.104593 2.190214 0.000000 4 H 1.103462 2.192318 1.764009 0.000000 5 H 2.190228 1.104590 2.318717 2.916380 0.000000 6 H 2.192321 1.103464 2.916544 2.326294 1.764011 7 C 2.521088 2.902385 3.472277 2.847922 3.894316 8 H 3.371337 3.925043 4.284011 3.466180 4.942269 9 C 1.556617 2.534115 2.189728 2.195727 3.287239 10 H 2.207215 3.504578 2.546209 2.520525 4.197870 11 C 2.902458 2.521013 3.894265 3.351134 3.472244 12 H 3.925129 3.371235 4.942230 4.255405 4.283898 13 C 2.534042 1.556611 3.286958 3.294157 2.189734 14 H 3.504537 2.207222 4.197568 4.186767 2.546067 15 C 4.584372 4.584486 5.022257 5.455040 5.022643 16 C 2.941118 2.498936 3.309638 3.964715 2.709130 17 C 2.498835 2.941424 2.708787 3.477065 3.310286 18 H 4.781840 4.781860 5.413248 5.495407 5.413474 19 H 3.414358 2.797618 3.499280 4.485967 2.547109 20 H 2.797583 3.414830 2.546812 3.787469 3.500195 21 H 5.555289 5.555431 5.872641 6.466487 5.873088 22 O 3.820683 4.261701 4.080005 4.679456 4.691072 23 O 4.261481 3.820771 4.690462 5.222163 4.080265 6 7 8 9 10 6 H 0.000000 7 C 3.350777 0.000000 8 H 4.254986 1.078855 0.000000 9 C 3.294012 1.513112 2.245635 0.000000 10 H 4.186524 2.183839 2.455254 1.106775 0.000000 11 C 2.847632 1.340789 2.162389 2.401028 3.348102 12 H 3.465855 2.162395 2.619363 3.439833 4.314008 13 C 2.195747 2.400975 3.439786 2.591990 3.698060 14 H 2.520738 3.348075 4.313996 3.698059 4.803528 15 C 5.455028 3.244531 3.679000 3.394952 3.949396 16 C 3.477194 2.864830 3.837909 2.551231 3.522593 17 C 3.964886 2.472998 3.262390 1.570154 2.216997 18 H 5.495233 2.890741 3.091113 3.504540 4.031288 19 H 3.787662 3.907030 4.908750 3.375675 4.290923 20 H 4.486352 3.454569 4.193797 2.226162 2.545148 21 H 6.466529 4.324510 4.685031 4.372861 4.819405 22 O 5.222192 2.928044 3.360735 2.517901 2.812719 23 O 4.679570 3.416266 4.164819 3.510938 4.359646 11 12 13 14 15 11 C 0.000000 12 H 1.078853 0.000000 13 C 1.513104 2.245658 0.000000 14 H 2.183852 2.455318 1.106770 0.000000 15 C 3.244574 3.679083 3.394993 3.949350 0.000000 16 C 2.473044 3.262512 1.570226 2.217037 2.362032 17 C 2.864944 3.838030 2.551402 3.522708 2.361999 18 H 2.890725 3.091094 3.504486 4.031123 1.098901 19 H 3.454582 4.193908 2.226178 2.545163 3.127165 20 H 3.907176 4.908897 3.375908 4.291105 3.127073 21 H 4.324559 4.685128 4.372919 4.819374 1.098899 22 O 3.416263 4.164813 3.511039 4.359687 1.440262 23 O 2.928200 3.361009 2.517984 2.812741 1.440268 16 17 18 19 20 16 C 0.000000 17 C 1.560083 0.000000 18 H 2.934326 2.934345 0.000000 19 H 1.105519 2.257956 3.872147 0.000000 20 H 2.257972 1.105520 3.872128 2.484629 0.000000 21 H 3.175358 3.175303 1.862598 3.690592 3.690448 22 O 2.388506 1.449576 2.083522 3.131436 2.016522 23 O 1.449570 2.388421 2.083530 2.016521 3.131273 21 22 23 21 H 0.000000 22 O 2.056584 0.000000 23 O 2.056576 2.309810 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): 2.0313972 1.1516307 1.0471782 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 387.0641138036 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000580 0.000000 0.000476 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) = -0.112171047969 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-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 -0.004386881 0.000230236 0.001890317 2 6 -0.004402477 -0.000225441 0.001883998 3 1 0.000550479 0.000162604 0.000394517 4 1 -0.000952511 -0.000122636 0.001074593 5 1 0.000549618 -0.000161289 0.000394157 6 1 -0.000955545 0.000121044 0.001074607 7 6 0.001933202 0.000136872 -0.000930489 8 1 0.001868420 0.000003520 -0.000069482 9 6 -0.007435119 0.000595396 -0.002930770 10 1 -0.000765137 0.000076978 -0.000276699 11 6 0.001926841 -0.000129625 -0.000937612 12 1 0.001868221 -0.000003281 -0.000070793 13 6 -0.007456212 -0.000584810 -0.002943041 14 1 -0.000766410 -0.000076305 -0.000277313 15 6 0.004067151 -0.000002824 -0.000470283 16 6 0.002228149 0.000409768 0.001722062 17 6 0.002228333 -0.000419413 0.001716637 18 1 0.000313349 0.000000141 -0.000035000 19 1 0.000134379 0.000564840 -0.000118680 20 1 0.000134901 -0.000566401 -0.000119412 21 1 0.000357954 -0.000000308 -0.000097212 22 8 0.004480938 -0.000133269 -0.000440280 23 8 0.004478357 0.000124204 -0.000433821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456212 RMS 0.001984741 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 = 0.000003538 at pt 33 Maximum DWI gradient std dev = 0.012536676 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12206 # 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 2.091411 0.772167 -0.569328 2 6 0 2.091660 -0.771681 -0.569398 3 1 0 2.173662 1.163614 -1.598048 4 1 0 2.968556 1.160033 -0.022467 5 1 0 2.174314 -1.163027 -1.598121 6 1 0 2.968777 -1.159312 -0.022320 7 6 0 0.633337 0.670267 1.466441 8 1 0 0.504091 1.310478 2.324986 9 6 0 0.787342 1.298523 0.097542 10 1 0 0.782400 2.404659 0.144074 11 6 0 0.633463 -0.670722 1.466225 12 1 0 0.504359 -1.311245 2.324557 13 6 0 0.787571 -1.298444 0.097099 14 1 0 0.782725 -2.404596 0.143187 15 6 0 -2.321341 -0.000278 0.313761 16 6 0 -0.387026 -0.779092 -0.784485 17 6 0 -0.387222 0.779396 -0.784168 18 1 0 -2.173896 -0.000559 1.402767 19 1 0 -0.373481 -1.232973 -1.793374 20 1 0 -0.373875 1.233705 -1.792865 21 1 0 -3.365183 -0.000284 -0.029864 22 8 0 -1.681078 1.155187 -0.258599 23 8 0 -1.680879 -1.155320 -0.259236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543848 0.000000 3 H 1.103749 2.193220 0.000000 4 H 1.104029 2.190799 1.764745 0.000000 5 H 2.193232 1.103745 2.326642 2.917210 0.000000 6 H 2.190799 1.104032 2.917382 2.319345 1.764748 7 C 2.506136 2.889734 3.465125 2.812466 3.889360 8 H 3.344610 3.902977 4.266057 3.406870 4.929366 9 C 1.556394 2.536100 2.194336 2.188898 3.295178 10 H 2.210765 3.508894 2.551625 2.521132 4.207262 11 C 2.889812 2.506052 3.889315 3.319718 3.465084 12 H 3.903063 3.344493 4.929334 4.205711 4.265925 13 C 2.536050 1.556389 3.294920 3.288631 2.194348 14 H 3.508868 2.210770 4.206986 4.184720 2.551503 15 C 4.566059 4.566138 5.021425 5.426083 5.021772 16 C 2.931782 2.488012 3.315587 3.949786 2.714751 17 C 2.487937 2.932034 2.714434 3.462126 3.316172 18 H 4.762258 4.762251 5.409385 5.461051 5.409583 19 H 3.405079 2.790668 3.502816 4.475690 2.556223 20 H 2.790644 3.405482 2.555936 3.783065 3.503644 21 H 5.537338 5.537444 5.873045 6.439149 5.873451 22 O 3.804593 4.247702 4.080835 4.655628 4.693877 23 O 4.247532 3.804659 4.693331 5.199438 4.081076 6 7 8 9 10 6 H 0.000000 7 C 3.319344 0.000000 8 H 4.205281 1.078738 0.000000 9 C 3.288462 1.514037 2.245413 0.000000 10 H 4.184473 2.186090 2.455823 1.107125 0.000000 11 C 2.812148 1.340989 2.163183 2.403102 3.350855 12 H 3.406504 2.163189 2.621723 3.442465 4.317378 13 C 2.188899 2.403062 3.442429 2.596967 3.703404 14 H 2.521299 3.350836 4.317368 3.703404 4.809255 15 C 5.426017 3.241670 3.707583 3.376025 3.930105 16 C 3.462207 2.865040 3.850871 2.544327 3.516540 17 C 3.949903 2.473599 3.277701 1.557725 2.207064 18 H 5.460830 2.886974 3.121045 3.487142 4.013610 19 H 3.783219 3.906712 4.919367 3.366237 4.280436 20 H 4.476012 3.457603 4.211107 2.219519 2.541622 21 H 6.439134 4.321658 4.715368 4.352768 4.797546 22 O 5.199412 2.927017 3.387328 2.498095 2.791424 23 O 4.655689 3.415600 4.187178 3.498678 4.347856 11 12 13 14 15 11 C 0.000000 12 H 1.078736 0.000000 13 C 1.514031 2.245427 0.000000 14 H 2.186099 2.455866 1.107123 0.000000 15 C 3.241687 3.707629 3.376020 3.930021 0.000000 16 C 2.473629 3.277789 1.557753 2.207070 2.356750 17 C 2.865119 3.850956 2.544442 3.516613 2.356725 18 H 2.886937 3.121001 3.487056 4.013420 1.098942 19 H 3.457607 4.211185 2.219507 2.541609 3.123093 20 H 3.906819 4.919474 3.366407 4.280567 3.123013 21 H 4.321682 4.715429 4.352781 4.797478 1.098947 22 O 3.415561 4.187137 3.498721 4.347851 1.439664 23 O 2.927153 3.387560 2.498140 2.791412 1.439666 16 17 18 19 20 16 C 0.000000 17 C 1.558488 0.000000 18 H 2.929691 2.929712 0.000000 19 H 1.106367 2.251292 3.869839 0.000000 20 H 2.251300 1.106366 3.869825 2.466678 0.000000 21 H 3.169449 3.169404 1.863221 3.685074 3.684945 22 O 2.385909 1.446203 2.082968 3.125484 2.017155 23 O 1.446198 2.385838 2.082977 2.017151 3.125334 21 22 23 21 H 0.000000 22 O 2.055150 0.000000 23 O 2.055140 2.310507 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): 2.0322389 1.1594005 1.0526356 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 387.5243584512 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000621 0.000000 0.000615 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) = -0.113280486413 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-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 -0.002515553 0.000250679 0.001960649 2 6 -0.002525516 -0.000247469 0.001954965 3 1 0.000177221 0.000044632 0.000315804 4 1 -0.000450436 -0.000117676 0.000480930 5 1 0.000175900 -0.000043679 0.000315098 6 1 -0.000451683 0.000116651 0.000480048 7 6 0.002086729 0.000171480 -0.000243969 8 1 0.000987106 -0.000159957 -0.000141041 9 6 -0.003192799 0.000959030 -0.000587389 10 1 -0.000420888 0.000071585 -0.000070915 11 6 0.002080529 -0.000165761 -0.000247760 12 1 0.000986156 0.000160260 -0.000141505 13 6 -0.003201005 -0.000955333 -0.000591194 14 1 -0.000421326 -0.000071357 -0.000070964 15 6 0.002369753 -0.000001905 0.000123614 16 6 -0.000048011 0.000200636 -0.001411651 17 6 -0.000042375 -0.000203162 -0.001409870 18 1 0.000284714 0.000000015 -0.000000526 19 1 0.000016359 0.000113220 -0.000151123 20 1 0.000017127 -0.000113532 -0.000151014 21 1 0.000180053 -0.000000111 0.000068779 22 8 0.001955495 0.000284464 -0.000243181 23 8 0.001952450 -0.000292710 -0.000237782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201005 RMS 0.001033528 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 = 0.000000569 at pt 24 Maximum DWI gradient std dev = 0.022147682 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37524 # 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 2.082913 0.772965 -0.560626 2 6 0 2.083123 -0.772468 -0.560728 3 1 0 2.179931 1.165318 -1.587097 4 1 0 2.954092 1.157019 -0.001079 5 1 0 2.180497 -1.164673 -1.587217 6 1 0 2.954269 -1.156353 -0.001008 7 6 0 0.642619 0.670389 1.465496 8 1 0 0.544149 1.309521 2.328729 9 6 0 0.776014 1.301543 0.095579 10 1 0 0.764435 2.407665 0.141775 11 6 0 0.642715 -0.670820 1.465267 12 1 0 0.544357 -1.310267 2.328277 13 6 0 0.776214 -1.301449 0.095123 14 1 0 0.764745 -2.407590 0.140891 15 6 0 -2.312321 -0.000286 0.315903 16 6 0 -0.388166 -0.778824 -0.791756 17 6 0 -0.388340 0.779118 -0.791430 18 1 0 -2.156749 -0.000559 1.403884 19 1 0 -0.373960 -1.231452 -1.801216 20 1 0 -0.374316 1.232177 -1.800699 21 1 0 -3.358408 -0.000289 -0.020788 22 8 0 -1.677257 1.155931 -0.260236 23 8 0 -1.677067 -1.156090 -0.260856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545433 0.000000 3 H 1.103175 2.194953 0.000000 4 H 1.104329 2.189683 1.764893 0.000000 5 H 2.194961 1.103171 2.329991 2.916254 0.000000 6 H 2.189681 1.104332 2.916408 2.313372 1.764895 7 C 2.487999 2.874452 3.453492 2.780389 3.879637 8 H 3.317237 3.879701 4.246207 3.355457 4.912627 9 C 1.554987 2.537872 2.195664 2.185007 3.299484 10 H 2.214497 3.513645 2.556571 2.525693 4.213817 11 C 2.874531 2.487924 3.879609 3.291448 3.453451 12 H 3.879791 3.317134 4.912615 4.161758 4.246086 13 C 2.537847 1.554983 3.299277 3.285799 2.195674 14 H 3.513634 2.214501 4.213593 4.185670 2.556473 15 C 4.548000 4.548041 5.016011 5.401383 5.016281 16 C 2.927064 2.482073 3.317737 3.942505 2.716554 17 C 2.482015 2.927246 2.716294 3.455332 3.318211 18 H 4.736283 4.736249 5.395557 5.425367 5.395697 19 H 3.404846 2.790472 3.508948 4.474507 2.564275 20 H 2.790453 3.405163 2.564035 3.784519 3.509634 21 H 5.522438 5.522505 5.872407 6.417742 5.872730 22 O 3.791540 4.236682 4.079037 4.638594 4.693436 23 O 4.236575 3.791586 4.693004 5.183203 4.079229 6 7 8 9 10 6 H 0.000000 7 C 3.291101 0.000000 8 H 4.161356 1.078591 0.000000 9 C 3.285631 1.514206 2.245169 0.000000 10 H 4.185449 2.187511 2.457074 1.107148 0.000000 11 C 2.780105 1.341208 2.162644 2.405000 3.353135 12 H 3.355135 2.162648 2.619788 3.443858 4.318825 13 C 2.184998 2.404977 3.443838 2.602992 3.709427 14 H 2.525815 3.353125 4.318821 3.709427 4.815256 15 C 5.401286 3.240839 3.731820 3.358737 3.910879 16 C 3.455384 2.873660 3.868827 2.543738 3.514780 17 C 3.942568 2.483629 3.299433 1.554166 2.202710 18 H 5.425134 2.879310 3.141098 3.465289 3.990711 19 H 3.784639 3.914312 4.935171 3.366947 4.279525 20 H 4.474756 3.466668 4.231044 2.218995 2.540026 21 H 6.417691 4.320540 4.739808 4.336099 4.777290 22 O 5.183134 2.931846 3.414817 2.483212 2.773141 23 O 4.638620 3.420125 4.209393 3.490646 4.338593 11 12 13 14 15 11 C 0.000000 12 H 1.078589 0.000000 13 C 1.514203 2.245175 0.000000 14 H 2.187518 2.457101 1.107147 0.000000 15 C 3.240816 3.731796 3.358693 3.910765 0.000000 16 C 2.483654 3.299490 1.554179 2.202707 2.352743 17 C 2.873687 3.868853 2.543801 3.514817 2.352735 18 H 2.879239 3.140989 3.465176 3.990499 1.099047 19 H 3.466677 4.231102 2.218986 2.540026 3.123332 20 H 3.914369 4.935222 3.367064 4.279619 3.123272 21 H 4.320528 4.739802 4.336076 4.777200 1.098936 22 O 3.420036 4.209287 3.490632 4.338543 1.439472 23 O 2.931958 3.414982 2.483232 2.773104 1.439472 16 17 18 19 20 16 C 0.000000 17 C 1.557941 0.000000 18 H 2.924793 2.924820 0.000000 19 H 1.106383 2.249948 3.868604 0.000000 20 H 2.249951 1.106382 3.868598 2.463629 0.000000 21 H 3.165888 3.165860 1.863780 3.686816 3.686714 22 O 2.384857 1.444113 2.082469 3.126147 2.019033 23 O 1.444109 2.384818 2.082475 2.019029 3.126035 21 22 23 21 H 0.000000 22 O 2.054373 0.000000 23 O 2.054365 2.312020 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): 2.0299684 1.1649246 1.0565776 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 387.7803852685 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000579 0.000000 0.000714 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) = -0.113821257706 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-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 -0.000753531 0.000108964 0.001072500 2 6 -0.000758717 -0.000107387 0.001067388 3 1 0.000053828 -0.000008151 0.000153872 4 1 -0.000149103 -0.000027902 0.000168934 5 1 0.000052652 0.000008732 0.000152836 6 1 -0.000149149 0.000027091 0.000167914 7 6 0.001126792 0.000108475 0.000070089 8 1 0.000395560 -0.000115821 -0.000148473 9 6 -0.001179576 0.000245755 -0.000120300 10 1 -0.000162860 0.000002448 -0.000011301 11 6 0.001123016 -0.000104993 0.000068591 12 1 0.000394732 0.000115834 -0.000148254 13 6 -0.001182604 -0.000244107 -0.000121235 14 1 -0.000162948 -0.000002390 -0.000011182 15 6 0.001094581 -0.000000984 0.000535382 16 6 -0.000226350 0.000017770 -0.000964765 17 6 -0.000223617 -0.000018988 -0.000963787 18 1 0.000228192 0.000000017 0.000009901 19 1 -0.000011526 -0.000005789 -0.000072558 20 1 -0.000011116 0.000005713 -0.000072477 21 1 0.000065513 -0.000000056 0.000173733 22 8 0.000218871 0.000042361 -0.000504986 23 8 0.000217358 -0.000046593 -0.000501823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182604 RMS 0.000445600 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032224183 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63029 # 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 2.079041 0.773453 -0.552113 2 6 0 2.079201 -0.772945 -0.552285 3 1 0 2.186176 1.165715 -1.577251 4 1 0 2.945438 1.156176 0.015976 5 1 0 2.186565 -1.164964 -1.577489 6 1 0 2.945594 -1.155612 0.015849 7 6 0 0.650779 0.670452 1.465673 8 1 0 0.573927 1.309174 2.331136 9 6 0 0.768184 1.302444 0.094537 10 1 0 0.751992 2.408516 0.140456 11 6 0 0.650851 -0.670852 1.465436 12 1 0 0.574070 -1.309890 2.330671 13 6 0 0.768366 -1.302338 0.094077 14 1 0 0.752306 -2.408429 0.139593 15 6 0 -2.300850 -0.000293 0.326095 16 6 0 -0.390267 -0.778845 -0.798238 17 6 0 -0.390421 0.779123 -0.797911 18 1 0 -2.118082 -0.000553 1.410184 19 1 0 -0.374077 -1.232368 -1.807144 20 1 0 -0.374394 1.233073 -1.806628 21 1 0 -3.354844 -0.000300 0.014894 22 8 0 -1.679550 1.154849 -0.267620 23 8 0 -1.679369 -1.155031 -0.268213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546398 0.000000 3 H 1.102840 2.195542 0.000000 4 H 1.104466 2.189702 1.764920 0.000000 5 H 2.195545 1.102837 2.330679 2.915941 0.000000 6 H 2.189700 1.104467 2.916032 2.311788 1.764919 7 C 2.474268 2.862855 3.444142 2.757356 3.871462 8 H 3.296284 3.862018 4.230297 3.317746 4.898908 9 C 1.554456 2.538579 2.196422 2.183575 3.300844 10 H 2.216786 3.516116 2.559678 2.528845 4.216526 11 C 2.862910 2.474228 3.871453 3.271712 3.444119 12 H 3.862085 3.296235 4.898914 4.130700 4.230231 13 C 2.538570 1.554454 3.300728 3.284819 2.196427 14 H 3.516114 2.216789 4.216402 4.187066 2.559624 15 C 4.533584 4.533585 5.011557 5.381184 5.011684 16 C 2.927062 2.481693 3.320578 3.941343 2.719629 17 C 2.481671 2.927163 2.719499 3.454350 3.320854 18 H 4.697397 4.697346 5.367642 5.377832 5.367683 19 H 3.408256 2.793620 3.515473 4.477509 2.571803 20 H 2.793636 3.408462 2.571706 3.788019 3.515906 21 H 5.517907 5.517926 5.881957 6.405544 5.882120 22 O 3.788589 4.233868 4.081555 4.633676 4.695118 23 O 4.233828 3.788606 4.694879 5.177962 4.081635 6 7 8 9 10 6 H 0.000000 7 C 3.271494 0.000000 8 H 4.130439 1.078378 0.000000 9 C 3.284713 1.514335 2.245029 0.000000 10 H 4.186935 2.187993 2.457507 1.107144 0.000000 11 C 2.757198 1.341304 2.162373 2.405625 3.353851 12 H 3.317579 2.162374 2.619064 3.444164 4.319172 13 C 2.183569 2.405619 3.444160 2.604782 3.711180 14 H 2.528908 3.353849 4.319172 3.711180 4.816945 15 C 5.381096 3.234293 3.741556 3.342112 3.893157 16 C 3.454369 2.882625 3.883616 2.543781 3.513570 17 C 3.941371 2.493936 3.316904 1.553284 2.200127 18 H 5.377653 2.849547 3.132164 3.429178 3.956406 19 H 3.788062 3.922038 4.948081 3.368445 4.279861 20 H 4.477673 3.474978 4.245726 2.219172 2.538021 21 H 6.405487 4.312734 4.744991 4.324678 4.762800 22 O 5.177890 2.944381 3.443183 2.478779 2.765973 23 O 4.633679 3.430501 4.231580 3.487304 4.333290 11 12 13 14 15 11 C 0.000000 12 H 1.078377 0.000000 13 C 1.514335 2.245031 0.000000 14 H 2.187996 2.457515 1.107144 0.000000 15 C 3.234237 3.741462 3.342041 3.893027 0.000000 16 C 2.493954 3.316930 1.553287 2.200123 2.349594 17 C 2.882606 3.883587 2.543798 3.513577 2.349600 18 H 2.849446 3.131988 3.429047 3.956185 1.099388 19 H 3.474990 4.245764 2.219169 2.538039 3.127486 20 H 3.922048 4.948079 3.368514 4.279925 3.127448 21 H 4.312691 4.744915 4.324631 4.762700 1.098976 22 O 3.430370 4.231414 3.487246 4.333209 1.439745 23 O 2.944468 3.443279 2.478782 2.765927 1.439743 16 17 18 19 20 16 C 0.000000 17 C 1.557969 0.000000 18 H 2.910019 2.910049 0.000000 19 H 1.106272 2.250537 3.861362 0.000000 20 H 2.250537 1.106272 3.861367 2.465441 0.000000 21 H 3.171124 3.171112 1.864514 3.704428 3.704353 22 O 2.383900 1.443687 2.083816 3.126212 2.019429 23 O 1.443685 2.383888 2.083820 2.019425 3.126135 21 22 23 21 H 0.000000 22 O 2.054456 0.000000 23 O 2.054451 2.309881 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): 2.0281876 1.1669002 1.0586627 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 387.8801901689 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 -0.000001 -0.000157 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) = -0.114008484817 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-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 -0.000028642 0.000021121 0.000181026 2 6 -0.000030428 -0.000020403 0.000178257 3 1 0.000010143 -0.000005552 0.000042239 4 1 -0.000027041 -0.000005316 0.000016197 5 1 0.000009634 0.000005677 0.000041234 6 1 -0.000026544 0.000004813 0.000015841 7 6 0.000104591 0.000052208 0.000077140 8 1 0.000051689 -0.000052759 -0.000091371 9 6 -0.000132394 -0.000001915 0.000036620 10 1 -0.000016010 -0.000010175 0.000003686 11 6 0.000104575 -0.000051296 0.000076811 12 1 0.000051611 0.000052614 -0.000091040 13 6 -0.000132699 0.000002235 0.000036784 14 1 -0.000015989 0.000010116 0.000003756 15 6 0.000458064 0.000000010 0.000507571 16 6 -0.000049439 -0.000007124 -0.000128039 17 6 -0.000048879 0.000006505 -0.000128238 18 1 0.000121479 0.000000088 -0.000160106 19 1 0.000007264 -0.000000521 -0.000007686 20 1 0.000007362 0.000000417 -0.000007709 21 1 0.000188927 -0.000000006 0.000187677 22 8 -0.000303517 -0.000197505 -0.000396079 23 8 -0.000303758 0.000196767 -0.000394571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507571 RMS 0.000140883 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.088134872 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24029 NET REACTION COORDINATE UP TO THIS POINT = 4.87058 # 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 2.078360 0.773538 -0.548108 2 6 0 2.078488 -0.773013 -0.548361 3 1 0 2.189011 1.165830 -1.572766 4 1 0 2.942829 1.156131 0.022971 5 1 0 2.189242 -1.164954 -1.573140 6 1 0 2.942999 -1.155648 0.022626 7 6 0 0.649230 0.670475 1.465726 8 1 0 0.575731 1.309204 2.331238 9 6 0 0.765387 1.302427 0.094456 10 1 0 0.748563 2.408482 0.140404 11 6 0 0.649320 -0.670881 1.465483 12 1 0 0.575908 -1.309932 2.330765 13 6 0 0.765581 -1.302324 0.093987 14 1 0 0.748914 -2.408397 0.139538 15 6 0 -2.285084 -0.000282 0.342907 16 6 0 -0.390574 -0.779190 -0.801750 17 6 0 -0.390714 0.779445 -0.801439 18 1 0 -2.063929 -0.000508 1.420153 19 1 0 -0.372068 -1.233228 -1.810220 20 1 0 -0.372335 1.233889 -1.809728 21 1 0 -3.349285 -0.000305 0.068927 22 8 0 -1.683387 1.152239 -0.276803 23 8 0 -1.683206 -1.152421 -0.277330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546551 0.000000 3 H 1.102751 2.195617 0.000000 4 H 1.104452 2.189771 1.764854 0.000000 5 H 2.195618 1.102750 2.330784 2.915973 0.000000 6 H 2.189771 1.104452 2.915996 2.311779 1.764853 7 C 2.471551 2.860591 3.442199 2.752817 3.869773 8 H 3.291727 3.858237 4.226638 3.309785 4.895819 9 C 1.554513 2.538680 2.196586 2.183521 3.300941 10 H 2.217081 3.516391 2.560083 2.529224 4.216780 11 C 2.860603 2.471542 3.869769 3.267873 3.442195 12 H 3.858253 3.291716 4.895820 4.124281 4.226623 13 C 2.538676 1.554512 3.300910 3.284730 2.196587 14 H 3.516390 2.217083 4.216748 4.187208 2.560071 15 C 4.520215 4.520203 5.004713 5.363834 5.004727 16 C 2.927615 2.482038 3.321420 3.941726 2.720167 17 C 2.482043 2.927650 2.720150 3.454569 3.321504 18 H 4.650996 4.650961 5.329673 5.325181 5.329654 19 H 3.409491 2.794515 3.517241 4.478633 2.573165 20 H 2.794550 3.409580 2.573184 3.788818 3.517399 21 H 5.517146 5.517142 5.893026 6.397668 5.893054 22 O 3.790483 4.234625 4.083524 4.635920 4.695437 23 O 4.234621 3.790482 4.695371 5.178783 4.083520 6 7 8 9 10 6 H 0.000000 7 C 3.267819 0.000000 8 H 4.124214 1.078187 0.000000 9 C 3.284705 1.514344 2.244818 0.000000 10 H 4.187176 2.187925 2.457241 1.107136 0.000000 11 C 2.752781 1.341355 2.162332 2.405646 3.353827 12 H 3.309747 2.162332 2.619136 3.444038 4.319038 13 C 2.183520 2.405648 3.444040 2.604751 3.711135 14 H 2.529241 3.353828 4.319039 3.711135 4.816879 15 C 5.363796 3.212606 3.721891 3.326282 3.878939 16 C 3.454566 2.885163 3.887254 2.544123 3.513764 17 C 3.941740 2.496677 3.320892 1.553289 2.199723 18 H 5.325107 2.795269 3.084352 3.385284 3.918048 19 H 3.788801 3.924150 4.951156 3.369145 4.280513 20 H 4.478711 3.477014 4.248776 2.219240 2.537538 21 H 6.397641 4.288253 4.715783 4.316051 4.753917 22 O 5.178750 2.951205 3.454002 2.481307 2.768861 23 O 4.635921 3.435324 4.238752 3.487136 4.332209 11 12 13 14 15 11 C 0.000000 12 H 1.078187 0.000000 13 C 1.514345 2.244818 0.000000 14 H 2.187924 2.457240 1.107136 0.000000 15 C 3.212570 3.721832 3.326234 3.878856 0.000000 16 C 2.496690 3.320907 1.553289 2.199721 2.346509 17 C 2.885144 3.887230 2.544124 3.513763 2.346517 18 H 2.795206 3.084241 3.385198 3.917907 1.099713 19 H 3.477024 4.248799 2.219239 2.537554 3.133008 20 H 3.924148 4.951148 3.369177 4.280547 3.132989 21 H 4.288227 4.715737 4.316017 4.753854 1.098904 22 O 3.435237 4.238645 3.487092 4.332154 1.440272 23 O 2.951264 3.454065 2.481311 2.768838 1.440270 16 17 18 19 20 16 C 0.000000 17 C 1.558635 0.000000 18 H 2.888480 2.888503 0.000000 19 H 1.106121 2.251408 3.849325 0.000000 20 H 2.251408 1.106121 3.849332 2.467116 0.000000 21 H 3.180993 3.180990 1.864927 3.730297 3.730257 22 O 2.382719 1.444030 2.086456 3.124320 2.018758 23 O 1.444028 2.382716 2.086457 2.018753 3.124276 21 22 23 21 H 0.000000 22 O 2.055019 0.000000 23 O 2.055015 2.304660 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): 2.0267722 1.1685031 1.0611402 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 387.9877216158 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000698 0.000000 0.000952 Rot= 1.000000 -0.000001 -0.000210 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) = -0.114056283405 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-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 0.000000843 0.000001807 0.000022100 2 6 0.000000751 -0.000001428 0.000021669 3 1 0.000000957 -0.000000843 0.000005199 4 1 -0.000003688 -0.000000779 0.000001612 5 1 0.000000940 0.000000845 0.000004918 6 1 -0.000003477 0.000000688 0.000001641 7 6 -0.000016106 0.000007877 -0.000003169 8 1 -0.000001803 -0.000000776 -0.000002483 9 6 -0.000014306 0.000001345 -0.000009700 10 1 -0.000000631 -0.000000627 -0.000000556 11 6 -0.000015911 -0.000008214 -0.000003246 12 1 -0.000001768 0.000000758 -0.000002516 13 6 -0.000014195 -0.000001435 -0.000009789 14 1 -0.000000599 0.000000600 -0.000000578 15 6 0.000050083 0.000000603 0.000035670 16 6 -0.000032600 -0.000007702 -0.000035797 17 6 -0.000032594 0.000007649 -0.000035978 18 1 -0.000056276 0.000000175 -0.000373326 19 1 0.000004062 0.000003648 -0.000000869 20 1 0.000004123 -0.000003702 -0.000000859 21 1 0.000384913 0.000000107 0.000095192 22 8 -0.000126471 -0.000216153 0.000144999 23 8 -0.000126247 0.000215555 0.000145866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384913 RMS 0.000083247 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 = 0.000000809 at pt 23 Maximum DWI gradient std dev = 0.427917606 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25108 NET REACTION COORDINATE UP TO THIS POINT = 5.12166 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000331 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 2.117981 0.771394 -0.578324 2 6 0 2.118337 -0.770948 -0.578341 3 1 0 2.052208 1.157655 -1.611954 4 1 0 3.093767 1.136453 -0.189748 5 1 0 2.053033 -1.157226 -1.611989 6 1 0 3.094191 -1.135556 -0.189491 7 6 0 0.639453 0.709352 1.445384 8 1 0 0.165567 1.246417 2.261956 9 6 0 1.040539 1.360561 0.299693 10 1 0 0.875211 2.431104 0.185123 11 6 0 0.639612 -0.709853 1.445185 12 1 0 0.165748 -1.247237 2.261567 13 6 0 1.041013 -1.360647 0.299412 14 1 0 0.875742 -2.431130 0.184356 15 6 0 -2.366977 -0.000266 0.324487 16 6 0 -0.597372 -0.692391 -0.971681 17 6 0 -0.597447 0.692886 -0.971249 18 1 0 -2.199956 -0.000573 1.409541 19 1 0 -0.242617 -1.420708 -1.675297 20 1 0 -0.242929 1.421602 -1.674608 21 1 0 -3.412520 -0.000278 -0.007856 22 8 0 -1.711542 1.164615 -0.246972 23 8 0 -1.711310 -1.164714 -0.247637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542342 0.000000 3 H 1.105402 2.189118 0.000000 4 H 1.111943 2.177303 1.762942 0.000000 5 H 2.189122 1.105397 2.314881 2.892552 0.000000 6 H 2.177300 1.111951 2.892740 2.272009 1.762946 7 C 2.507049 2.910988 3.397671 2.979887 3.850955 8 H 3.479190 3.993790 4.309811 3.820641 4.934316 9 C 1.509607 2.544783 2.172334 2.122621 3.319475 10 H 2.209518 3.518718 2.497294 2.595889 4.182462 11 C 2.911058 2.506994 3.850859 3.479185 3.397678 12 H 3.993879 3.479156 4.934207 4.501579 4.309800 13 C 2.544775 1.509577 3.319289 3.269340 2.172330 14 H 3.518665 2.209514 4.182127 4.217492 2.497139 15 C 4.639545 4.639729 4.961832 5.601454 4.962356 16 C 3.109749 2.745171 3.294373 4.192922 2.765992 17 C 2.744832 3.110091 2.765354 3.799020 3.295224 18 H 4.815820 4.815891 5.343390 5.645711 5.343725 19 H 3.403099 2.683208 3.452273 4.458406 2.311588 20 H 2.683004 3.403624 2.311114 3.663285 3.453363 21 H 5.613142 5.613356 5.811815 6.607345 5.812404 22 O 3.863893 4.303973 4.003628 4.805732 4.628848 23 O 4.303643 3.864015 4.628048 5.327990 4.003971 6 7 8 9 10 6 H 0.000000 7 C 3.478828 0.000000 8 H 4.501136 1.086184 0.000000 9 C 3.269157 1.377517 2.151531 0.000000 10 H 4.217259 2.146689 2.494057 1.089277 0.000000 11 C 2.979656 1.419206 2.172286 2.399898 3.392474 12 H 3.820463 2.172278 2.493654 3.378582 4.283124 13 C 2.122553 2.399875 3.378575 2.721208 3.797095 14 H 2.596111 3.392441 4.283121 3.797022 4.862235 15 C 5.601554 3.286120 3.423709 3.669281 4.054968 16 C 3.799454 3.055622 3.846747 2.917833 3.641829 17 C 4.193153 2.714831 3.367819 2.178091 2.554862 18 H 5.645625 2.927033 2.806652 3.685818 4.107178 19 H 3.663771 3.879930 4.773063 3.644520 4.421217 20 H 4.458811 3.319676 3.961578 2.355606 2.393310 21 H 6.607506 4.362794 4.416900 4.666498 4.932900 22 O 5.328148 2.932322 3.134478 2.812683 2.912387 23 O 4.805941 3.450294 3.954021 3.774818 4.450537 11 12 13 14 15 11 C 0.000000 12 H 1.086189 0.000000 13 C 1.377480 2.151511 0.000000 14 H 2.146682 2.494093 1.089260 0.000000 15 C 3.286191 3.423727 3.669558 4.055116 0.000000 16 C 2.715083 3.368100 2.178657 2.555328 2.300128 17 C 3.055674 3.846770 2.918240 3.642140 2.300136 18 H 2.927028 2.806541 3.685928 4.107141 1.097834 19 H 3.319797 3.961786 2.356011 2.393739 3.244949 20 H 3.880089 4.773174 3.645020 4.421619 3.244945 21 H 4.362866 4.416921 4.666795 4.933070 1.097093 22 O 3.450355 3.953987 3.775187 4.450782 1.453653 23 O 2.932470 3.134687 2.812993 2.912604 1.453673 16 17 18 19 20 16 C 0.000000 17 C 1.385277 0.000000 18 H 2.952474 2.952470 0.000000 19 H 1.073020 2.255852 3.919717 0.000000 20 H 2.255815 1.073044 3.919759 2.842310 0.000000 21 H 3.055003 3.055035 1.865296 3.853086 3.853065 22 O 2.283648 1.410076 2.083326 3.298749 2.064222 23 O 1.410030 2.283634 2.083324 2.064171 3.298699 21 22 23 21 H 0.000000 22 O 2.075446 0.000000 23 O 2.075458 2.329329 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): 1.9491278 1.0784027 0.9917597 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 381.9778636531 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= -0.005473 -0.000001 -0.004295 Rot= 1.000000 0.000001 0.000504 -0.000001 Ang= 0.06 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) = -0.710600110176E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-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 -0.000330829 -0.000036883 0.000161194 2 6 -0.000324541 0.000038294 0.000158117 3 1 -0.000265892 0.000023918 0.000064944 4 1 0.000120553 -0.000065558 -0.000233791 5 1 -0.000269100 -0.000023862 0.000064123 6 1 0.000122637 0.000065948 -0.000236866 7 6 0.000540629 0.002533616 -0.000935787 8 1 -0.000525780 -0.000159115 -0.000254850 9 6 0.008168232 0.003134713 0.007026253 10 1 0.000201755 0.000069421 0.000085668 11 6 0.000532985 -0.002525332 -0.000924777 12 1 -0.000525588 0.000159131 -0.000255084 13 6 0.008149905 -0.003138165 0.007001545 14 1 0.000204306 -0.000073474 0.000086776 15 6 -0.000644364 -0.000002989 0.000358827 16 6 -0.007918524 0.002521417 -0.007684901 17 6 -0.007922580 -0.002516546 -0.007694106 18 1 -0.000015637 -0.000000017 0.000019755 19 1 0.000610096 -0.000105319 0.000969063 20 1 0.000598274 0.000103701 0.000967257 21 1 -0.000045094 -0.000000020 0.000032252 22 8 -0.000224994 0.000321450 0.000607655 23 8 -0.000236447 -0.000324330 0.000616735 ------------------------------------------------------------------- Cartesian Forces: Max 0.008168232 RMS 0.002767244 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 = 0.000020509 at pt 18 Maximum DWI gradient std dev = 0.031524415 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # 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 2.117613 0.771347 -0.578027 2 6 0 2.117971 -0.770900 -0.578052 3 1 0 2.046955 1.157918 -1.611018 4 1 0 3.096599 1.135208 -0.194737 5 1 0 2.047739 -1.157475 -1.611070 6 1 0 3.097036 -1.134313 -0.194530 7 6 0 0.640505 0.713861 1.443433 8 1 0 0.155148 1.243967 2.257845 9 6 0 1.053821 1.365395 0.311755 10 1 0 0.879910 2.433312 0.187358 11 6 0 0.640657 -0.714355 1.443235 12 1 0 0.155327 -1.244785 2.257456 13 6 0 1.054267 -1.365481 0.311449 14 1 0 0.880476 -2.433355 0.186610 15 6 0 -2.368008 -0.000269 0.325056 16 6 0 -0.610568 -0.687311 -0.984109 17 6 0 -0.610656 0.687809 -0.983696 18 1 0 -2.200278 -0.000570 1.409966 19 1 0 -0.230070 -1.426563 -1.660915 20 1 0 -0.230509 1.427452 -1.660289 21 1 0 -3.413535 -0.000278 -0.007181 22 8 0 -1.711943 1.165044 -0.246218 23 8 0 -1.711719 -1.165149 -0.246876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542247 0.000000 3 H 1.105215 2.189155 0.000000 4 H 1.112528 2.176669 1.762986 0.000000 5 H 2.189158 1.105214 2.315393 2.891798 0.000000 6 H 2.176667 1.112533 2.891960 2.269521 1.762994 7 C 2.504287 2.910983 3.391896 2.982202 3.848661 8 H 3.480921 3.994330 4.307487 3.831334 4.931260 9 C 1.508727 2.547141 2.174033 2.117183 3.324154 10 H 2.209039 3.519321 2.494551 2.597072 4.182334 11 C 2.911050 2.504247 3.848577 3.483603 3.391904 12 H 3.994410 3.480897 4.931159 4.508735 4.307474 13 C 2.547137 1.508710 3.323982 3.268147 2.174013 14 H 3.519275 2.209041 4.182031 4.217970 2.494399 15 C 4.640231 4.640418 4.957992 5.605481 4.958481 16 C 3.120185 2.759853 3.295499 4.205683 2.771412 17 C 2.759528 3.120542 2.770818 3.816590 3.296321 18 H 4.815823 4.815900 5.339235 5.649953 5.339544 19 H 3.393386 2.667542 3.444833 4.447366 2.294189 20 H 2.667478 3.394016 2.293887 3.647313 3.445966 21 H 5.613810 5.614027 5.807810 6.611077 5.808362 22 O 3.864013 4.304211 3.999006 4.808910 4.625162 23 O 4.303889 3.864147 4.624409 5.330504 3.999326 6 7 8 9 10 6 H 0.000000 7 C 3.483276 0.000000 8 H 4.508333 1.086210 0.000000 9 C 3.267965 1.369680 2.147004 0.000000 10 H 4.217753 2.142791 2.495343 1.089113 0.000000 11 C 2.982019 1.428216 2.175853 2.403396 3.397393 12 H 3.831199 2.175850 2.488751 3.377289 4.282373 13 C 2.117159 2.403382 3.377290 2.730876 3.804816 14 H 2.597291 3.397375 4.282384 3.804762 4.866668 15 C 5.605599 3.288145 3.413225 3.684308 4.060819 16 C 3.817011 3.069434 3.850509 2.943307 3.651322 17 C 4.205936 2.730757 3.376885 2.215355 2.576807 18 H 5.649895 2.929433 2.795675 3.696091 4.111704 19 H 3.647647 3.869921 4.757815 3.651688 4.421177 20 H 4.447881 3.301661 3.941341 2.354211 2.378778 21 H 6.611253 4.364574 4.406129 4.682312 4.939015 22 O 5.330666 2.931297 3.124514 2.828591 2.917909 23 O 4.809139 3.452648 3.944953 3.789978 4.455785 11 12 13 14 15 11 C 0.000000 12 H 1.086212 0.000000 13 C 1.369663 2.146998 0.000000 14 H 2.142797 2.495384 1.089102 0.000000 15 C 3.288207 3.413240 3.684556 4.061001 0.000000 16 C 2.730988 3.377146 2.215866 2.577298 2.296636 17 C 3.069502 3.850547 2.943700 3.651679 2.296643 18 H 2.929421 2.795565 3.696185 4.111701 1.097799 19 H 3.301689 3.941472 2.354458 2.379137 3.247950 20 H 3.870159 4.757987 3.652243 4.421669 3.247905 21 H 4.364640 4.406149 4.682580 4.939225 1.097045 22 O 3.452698 3.944915 3.790313 4.456059 1.454211 23 O 2.931444 3.124721 2.828876 2.918173 1.454224 16 17 18 19 20 16 C 0.000000 17 C 1.375121 0.000000 18 H 2.954723 2.954722 0.000000 19 H 1.072071 2.252563 3.917331 0.000000 20 H 2.252529 1.072083 3.917359 2.854015 0.000000 21 H 3.046806 3.046831 1.865555 3.860515 3.860419 22 O 2.277879 1.408709 2.083284 3.303596 2.064728 23 O 1.408679 2.277871 2.083281 2.064734 3.303528 21 22 23 21 H 0.000000 22 O 2.076181 0.000000 23 O 2.076188 2.330193 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): 1.9432123 1.0746824 0.9887040 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 381.7328373220 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000084 0.000000 0.000200 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.942866589554E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 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 -0.000215515 -0.000013009 0.000398647 2 6 -0.000217526 0.000012975 0.000393552 3 1 -0.000462874 0.000024253 0.000099363 4 1 0.000251415 -0.000118652 -0.000451500 5 1 -0.000463553 -0.000023641 0.000098590 6 1 0.000251137 0.000118268 -0.000452532 7 6 0.000811660 0.003502549 -0.001258299 8 1 -0.000811250 -0.000217536 -0.000354945 9 6 0.012849093 0.004901173 0.010921277 10 1 0.000468172 0.000197865 0.000241132 11 6 0.000809426 -0.003501188 -0.001261681 12 1 -0.000811479 0.000217524 -0.000355124 13 6 0.012834516 -0.004898686 0.010910065 14 1 0.000468983 -0.000198303 0.000241643 15 6 -0.001064212 -0.000001469 0.000590364 16 6 -0.012464626 0.003635696 -0.012119989 17 6 -0.012477065 -0.003635278 -0.012132174 18 1 -0.000031720 0.000000202 0.000033530 19 1 0.000831119 -0.000271977 0.001219470 20 1 0.000830291 0.000272881 0.001217127 21 1 -0.000083930 -0.000000081 0.000057932 22 8 -0.000649884 0.000533506 0.000980191 23 8 -0.000652179 -0.000537071 0.000983359 ------------------------------------------------------------------- Cartesian Forces: Max 0.012849093 RMS 0.004323479 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 = 0.000015854 at pt 45 Maximum DWI gradient std dev = 0.019035035 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51555 # 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 2.117560 0.771350 -0.577526 2 6 0 2.117916 -0.770903 -0.577556 3 1 0 2.040796 1.158107 -1.609891 4 1 0 3.100300 1.133701 -0.200977 5 1 0 2.041575 -1.157658 -1.609952 6 1 0 3.100735 -1.132811 -0.200778 7 6 0 0.641389 0.717523 1.442097 8 1 0 0.144915 1.241551 2.253828 9 6 0 1.067487 1.370538 0.323433 10 1 0 0.886871 2.436256 0.191208 11 6 0 0.641539 -0.718017 1.441896 12 1 0 0.145092 -1.242370 2.253435 13 6 0 1.067919 -1.370622 0.323117 14 1 0 0.887444 -2.436302 0.190465 15 6 0 -2.369163 -0.000270 0.325692 16 6 0 -0.623923 -0.683348 -0.996981 17 6 0 -0.624023 0.683848 -0.996580 18 1 0 -2.200719 -0.000568 1.410440 19 1 0 -0.219737 -1.431732 -1.648275 20 1 0 -0.220184 1.432623 -1.647659 21 1 0 -3.414701 -0.000279 -0.006402 22 8 0 -1.712594 1.165482 -0.245427 23 8 0 -1.712371 -1.165588 -0.246083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542253 0.000000 3 H 1.105102 2.189233 0.000000 4 H 1.113043 2.175869 1.763004 0.000000 5 H 2.189234 1.105101 2.315765 2.890749 0.000000 6 H 2.175867 1.113047 2.890912 2.266511 1.763011 7 C 2.502171 2.911107 3.386309 2.986494 3.846015 8 H 3.482669 3.994927 4.304608 3.843437 4.927709 9 C 1.507783 2.549697 2.174903 2.112683 3.328453 10 H 2.208498 3.520275 2.491820 2.598024 4.182551 11 C 2.911172 2.502134 3.845929 3.489040 3.386320 12 H 3.995002 3.482647 4.927603 4.516980 4.304600 13 C 2.549696 1.507769 3.328285 3.267550 2.174882 14 H 3.520231 2.208499 4.182257 4.218397 2.491676 15 C 4.641324 4.641509 4.953389 5.610553 4.953874 16 C 3.131744 2.775115 3.296566 4.219612 2.775893 17 C 2.774805 3.132110 2.775308 3.834832 3.297390 18 H 4.816161 4.816238 5.334359 5.655444 5.334668 19 H 3.385710 2.654761 3.437841 4.438329 2.278183 20 H 2.654716 3.386348 2.277898 3.634262 3.438972 21 H 5.614936 5.615151 5.803058 6.615815 5.803606 22 O 3.864675 4.304962 3.993715 4.813205 4.620897 23 O 4.304644 3.864809 4.620151 5.333908 3.994034 6 7 8 9 10 6 H 0.000000 7 C 3.488718 0.000000 8 H 4.516587 1.086277 0.000000 9 C 3.267361 1.363597 2.143408 0.000000 10 H 4.218185 2.139866 2.496441 1.088972 0.000000 11 C 2.986315 1.435540 2.178480 2.407167 3.402035 12 H 3.843304 2.178477 2.483922 3.376834 4.281974 13 C 2.112667 2.407156 3.376838 2.741161 3.813463 14 H 2.598233 3.402020 4.281988 3.813414 4.872558 15 C 5.610668 3.290138 3.403001 3.699957 4.068968 16 C 3.835235 3.084244 3.855400 2.970322 3.664181 17 C 4.219878 2.747645 3.386363 2.252817 2.600880 18 H 5.655388 2.931593 2.784989 3.707113 4.117991 19 H 3.634575 3.861507 4.744030 3.660232 4.423755 20 H 4.438853 3.286377 3.923188 2.355240 2.369448 21 H 6.615989 4.366378 4.395639 4.698716 4.947653 22 O 5.334067 2.930809 3.114868 2.845083 2.926215 23 O 4.813430 3.454888 3.936164 3.805772 4.463246 11 12 13 14 15 11 C 0.000000 12 H 1.086279 0.000000 13 C 1.363584 2.143406 0.000000 14 H 2.139872 2.496479 1.088963 0.000000 15 C 3.290197 3.403011 3.700190 4.069156 0.000000 16 C 2.747857 3.386605 2.253293 2.601366 2.293888 17 C 3.084322 3.855445 2.970710 3.664553 2.293891 18 H 2.931579 2.784878 3.707198 4.117996 1.097749 19 H 3.286388 3.923302 2.355457 2.369805 3.250487 20 H 3.861758 4.744213 3.660786 4.424265 3.250448 21 H 4.366440 4.395655 4.698968 4.947870 1.097012 22 O 3.454934 3.936122 3.806089 4.463524 1.454729 23 O 2.930953 3.115069 2.845354 2.926487 1.454740 16 17 18 19 20 16 C 0.000000 17 C 1.367197 0.000000 18 H 2.957727 2.957726 0.000000 19 H 1.071274 2.250296 3.915132 0.000000 20 H 2.250272 1.071286 3.915167 2.864355 0.000000 21 H 3.039123 3.039138 1.865796 3.866859 3.866765 22 O 2.273370 1.407547 2.083227 3.307888 2.065165 23 O 1.407523 2.273359 2.083225 2.065171 3.307831 21 22 23 21 H 0.000000 22 O 2.076848 0.000000 23 O 2.076853 2.331070 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): 1.9365204 1.0705345 0.9853566 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 381.4402372379 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000086 0.000000 0.000180 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) = -0.124529681746E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 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 0.000159039 0.000042791 0.000699157 2 6 0.000156143 -0.000042956 0.000693933 3 1 -0.000623794 0.000012344 0.000129627 4 1 0.000375806 -0.000156353 -0.000650514 5 1 -0.000624176 -0.000011881 0.000128731 6 1 0.000375449 0.000155924 -0.000651094 7 6 0.000800129 0.003334082 -0.000937305 8 1 -0.000915775 -0.000235046 -0.000388544 9 6 0.015283572 0.005902776 0.012428774 10 1 0.000777019 0.000311940 0.000449988 11 6 0.000797852 -0.003332720 -0.000940479 12 1 -0.000915991 0.000234944 -0.000388837 13 6 0.015268764 -0.005900124 0.012416542 14 1 0.000777588 -0.000312180 0.000450341 15 6 -0.001360790 -0.000001722 0.000752833 16 6 -0.014677505 0.003236443 -0.014489023 17 6 -0.014690773 -0.003234569 -0.014502827 18 1 -0.000048203 0.000000198 0.000044226 19 1 0.000759917 -0.000307533 0.001162892 20 1 0.000759507 0.000307472 0.001162368 21 1 -0.000114044 -0.000000149 0.000078322 22 8 -0.001159156 0.000628177 0.001173665 23 8 -0.001160580 -0.000631859 0.001177224 ------------------------------------------------------------------- Cartesian Forces: Max 0.015283572 RMS 0.005053888 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 = 0.000010555 at pt 45 Maximum DWI gradient std dev = 0.010372157 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77332 # 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 2.117897 0.771403 -0.576801 2 6 0 2.118250 -0.770956 -0.576835 3 1 0 2.033662 1.158134 -1.608559 4 1 0 3.104897 1.132041 -0.208579 5 1 0 2.034438 -1.157680 -1.608629 6 1 0 3.105327 -1.131156 -0.208384 7 6 0 0.642115 0.720416 1.441302 8 1 0 0.135111 1.239259 2.249983 9 6 0 1.081433 1.375852 0.334756 10 1 0 0.896470 2.439974 0.196978 11 6 0 0.642263 -0.720909 1.441098 12 1 0 0.135286 -1.240080 2.249587 13 6 0 1.081852 -1.375934 0.334429 14 1 0 0.897049 -2.440022 0.196237 15 6 0 -2.370440 -0.000272 0.326393 16 6 0 -0.637372 -0.680431 -1.010193 17 6 0 -0.637484 0.680933 -1.009805 18 1 0 -2.201280 -0.000566 1.410966 19 1 0 -0.212057 -1.436136 -1.638006 20 1 0 -0.212506 1.437028 -1.637393 21 1 0 -3.416037 -0.000281 -0.005486 22 8 0 -1.713525 1.165912 -0.244628 23 8 0 -1.713303 -1.166022 -0.245281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542359 0.000000 3 H 1.105071 2.189291 0.000000 4 H 1.113470 2.174968 1.763000 0.000000 5 H 2.189291 1.105070 2.315814 2.889437 0.000000 6 H 2.174966 1.113473 2.889602 2.263197 1.763007 7 C 2.500655 2.911365 3.380777 2.992798 3.842902 8 H 3.484399 3.995586 4.301095 3.856897 4.923581 9 C 1.506836 2.552405 2.174998 2.109281 3.332229 10 H 2.207883 3.521591 2.489234 2.598522 4.183097 11 C 2.911427 2.500620 3.842812 3.495630 3.380793 12 H 3.995657 3.484377 4.923469 4.526381 4.301093 13 C 2.552407 1.506825 3.332063 3.267646 2.174978 14 H 3.521549 2.207885 4.182811 4.218781 2.489096 15 C 4.642888 4.643071 4.947935 5.616729 4.948419 16 C 3.144386 2.790958 3.297391 4.234645 2.779291 17 C 2.790664 3.144760 2.778714 3.853684 3.298220 18 H 4.816892 4.816969 5.328682 5.662265 5.328994 19 H 3.380544 2.645540 3.431379 4.431815 2.263877 20 H 2.645504 3.381183 2.263600 3.624871 3.432506 21 H 5.616611 5.616823 5.797498 6.621630 5.798044 22 O 3.865977 4.306312 3.987704 4.818677 4.615930 23 O 4.305998 3.866109 4.615190 5.338304 3.988026 6 7 8 9 10 6 H 0.000000 7 C 3.495311 0.000000 8 H 4.525994 1.086377 0.000000 9 C 3.267451 1.359058 2.140625 0.000000 10 H 4.218570 2.137737 2.497241 1.088830 0.000000 11 C 2.992621 1.441325 2.180311 2.411072 3.406411 12 H 3.856764 2.180308 2.479339 3.377109 4.281985 13 C 2.109269 2.411062 3.377114 2.751786 3.822880 14 H 2.598720 3.406398 4.282001 3.822837 4.879996 15 C 5.616842 3.292097 3.393291 3.716075 4.079736 16 C 3.854069 3.099886 3.861436 2.998580 3.680606 17 C 4.234924 2.765296 3.396299 2.290291 2.627464 18 H 5.662209 2.933535 2.774858 3.718730 4.126264 19 H 3.625172 3.855187 4.732307 3.670448 4.429473 20 H 4.432342 3.274488 3.907895 2.359532 2.366568 21 H 6.621800 4.368203 4.385687 4.715584 4.959188 22 O 5.338462 2.930848 3.105788 2.862089 2.937741 23 O 4.818898 3.457051 3.927894 3.822056 4.473222 11 12 13 14 15 11 C 0.000000 12 H 1.086378 0.000000 13 C 1.359049 2.140624 0.000000 14 H 2.137743 2.497276 1.088822 0.000000 15 C 3.292152 3.393297 3.716292 4.079927 0.000000 16 C 2.765490 3.396523 2.290734 2.627942 2.291856 17 C 3.099974 3.861489 2.998963 3.680990 2.291855 18 H 2.933519 2.774746 3.718806 4.126276 1.097686 19 H 3.274492 3.908000 2.359730 2.366929 3.252566 20 H 3.855442 4.732491 3.670994 4.429992 3.252532 21 H 4.368261 4.385698 4.715820 4.959409 1.097003 22 O 3.457095 3.927850 3.822358 4.473502 1.455193 23 O 2.930988 3.105983 2.862344 2.938018 1.455202 16 17 18 19 20 16 C 0.000000 17 C 1.361364 0.000000 18 H 2.961425 2.961424 0.000000 19 H 1.070575 2.248912 3.913324 0.000000 20 H 2.248894 1.070585 3.913361 2.873165 0.000000 21 H 3.031999 3.032006 1.866004 3.871987 3.871897 22 O 2.270062 1.406615 2.083163 3.311581 2.065516 23 O 1.406597 2.270049 2.083162 2.065523 3.311531 21 22 23 21 H 0.000000 22 O 2.077436 0.000000 23 O 2.077439 2.331934 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): 1.9291812 1.0659638 0.9817293 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 381.1010707037 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157666920975E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637145 0.000098356 0.000976988 2 6 0.000633784 -0.000098641 0.000971741 3 1 -0.000740125 -0.000006824 0.000156054 4 1 0.000469315 -0.000171356 -0.000807425 5 1 -0.000740313 0.000007189 0.000155114 6 1 0.000468885 0.000170927 -0.000807724 7 6 0.000711170 0.002771354 -0.000527671 8 1 -0.000907770 -0.000227035 -0.000383430 9 6 0.016178199 0.006191648 0.012707127 10 1 0.001065695 0.000401099 0.000656921 11 6 0.000708937 -0.002770302 -0.000530967 12 1 -0.000907963 0.000226896 -0.000383745 13 6 0.016163809 -0.006188731 0.012695174 14 1 0.001066004 -0.000401267 0.000657104 15 6 -0.001548429 -0.000001813 0.000850000 16 6 -0.015429684 0.002475741 -0.015405695 17 6 -0.015442630 -0.002473412 -0.015419099 18 1 -0.000060372 0.000000192 0.000051238 19 1 0.000543865 -0.000282148 0.000937316 20 1 0.000543916 0.000282139 0.000937277 21 1 -0.000136468 -0.000000199 0.000096853 22 8 -0.001638196 0.000631772 0.001206500 23 8 -0.001638774 -0.000635584 0.001210350 ------------------------------------------------------------------- Cartesian Forces: Max 0.016178199 RMS 0.005287413 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 = 0.000006428 at pt 34 Maximum DWI gradient std dev = 0.007221751 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03111 # 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 2.118647 0.771496 -0.575862 2 6 0 2.118997 -0.771049 -0.575901 3 1 0 2.025623 1.157965 -1.607006 4 1 0 3.110255 1.130373 -0.217437 5 1 0 2.026397 -1.157508 -1.607086 6 1 0 3.110680 -1.129492 -0.217244 7 6 0 0.642730 0.722679 1.440899 8 1 0 0.125914 1.237131 2.246337 9 6 0 1.095519 1.381139 0.345795 10 1 0 0.908704 2.444366 0.204680 11 6 0 0.642876 -0.723171 1.440693 12 1 0 0.126087 -1.237953 2.245938 13 6 0 1.095926 -1.381218 0.345457 14 1 0 0.909285 -2.444416 0.203941 15 6 0 -2.371829 -0.000273 0.327149 16 6 0 -0.650856 -0.678319 -1.023594 17 6 0 -0.650979 0.678822 -1.023217 18 1 0 -2.201927 -0.000564 1.411536 19 1 0 -0.207168 -1.439766 -1.630377 20 1 0 -0.207615 1.440659 -1.629763 21 1 0 -3.417547 -0.000283 -0.004395 22 8 0 -1.714732 1.166315 -0.243860 23 8 0 -1.714510 -1.166427 -0.244511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542545 0.000000 3 H 1.105111 2.189290 0.000000 4 H 1.113798 2.174050 1.762978 0.000000 5 H 2.189290 1.105110 2.315474 2.887953 0.000000 6 H 2.174049 1.113801 2.888122 2.259864 1.762985 7 C 2.499608 2.911713 3.375143 3.000829 3.839252 8 H 3.486060 3.996273 4.296907 3.871417 4.918842 9 C 1.505957 2.555180 2.174472 2.106958 3.335417 10 H 2.207194 3.523210 2.486873 2.598382 4.183926 11 C 2.911773 2.499575 3.839157 3.503281 3.375164 12 H 3.996340 3.486038 4.918723 4.536787 4.296910 13 C 2.555184 1.505948 3.335251 3.268403 2.174453 14 H 3.523171 2.207196 4.183645 4.219116 2.486742 15 C 4.644936 4.645116 4.941665 5.623893 4.942150 16 C 3.157938 2.807332 3.297855 4.250554 2.781684 17 C 2.807052 3.158319 2.781112 3.872991 3.298689 18 H 4.818007 4.818084 5.322214 5.670260 5.322529 19 H 3.378032 2.640103 3.425509 4.428014 2.251449 20 H 2.640073 3.378669 2.251174 3.619282 3.426631 21 H 5.618866 5.619076 5.791200 6.628421 5.791745 22 O 3.867933 4.308261 3.981016 4.825193 4.610270 23 O 4.307950 3.868064 4.609532 5.343630 3.981341 6 7 8 9 10 6 H 0.000000 7 C 3.502964 0.000000 8 H 4.536405 1.086503 0.000000 9 C 3.268203 1.355670 2.138442 0.000000 10 H 4.218907 2.136161 2.497707 1.088699 0.000000 11 C 3.000652 1.445850 2.181536 2.414914 3.410525 12 H 3.871282 2.181533 2.475085 3.377867 4.282371 13 C 2.106949 2.414905 3.377872 2.762357 3.832749 14 H 2.598570 3.410515 4.282387 3.832711 4.888782 15 C 5.624002 3.294034 3.384253 3.732446 4.093062 16 C 3.873359 3.116069 3.868432 3.027609 3.700276 17 C 4.250843 2.783428 3.406649 2.327595 2.656593 18 H 5.670203 2.935305 2.765434 3.730692 4.136449 19 H 3.619576 3.851134 4.722884 3.682358 4.438366 20 H 4.428540 3.266121 3.895743 2.367389 2.370396 21 H 6.628587 4.370056 4.376425 4.732729 4.973577 22 O 5.343785 2.931357 3.097431 2.879472 2.952460 23 O 4.825408 3.459178 3.920278 3.838596 4.485627 11 12 13 14 15 11 C 0.000000 12 H 1.086504 0.000000 13 C 1.355663 2.138443 0.000000 14 H 2.136168 2.497739 1.088693 0.000000 15 C 3.294086 3.384255 3.732649 4.093253 0.000000 16 C 2.783606 3.406856 2.328007 2.657062 2.290415 17 C 3.116167 3.868492 3.027988 3.700669 2.290411 18 H 2.935288 2.765323 3.730759 4.136464 1.097616 19 H 3.266122 3.895844 2.367573 2.370761 3.254198 20 H 3.851388 4.723068 3.682894 4.438890 3.254168 21 H 4.370111 4.376433 4.732950 4.973797 1.097017 22 O 3.459218 3.920232 3.838883 4.485908 1.455595 23 O 2.931493 3.097620 2.879713 2.952738 1.455602 16 17 18 19 20 16 C 0.000000 17 C 1.357141 0.000000 18 H 2.965642 2.965641 0.000000 19 H 1.069975 2.248117 3.911981 0.000000 20 H 2.248104 1.069983 3.912020 2.880426 0.000000 21 H 3.025405 3.025406 1.866170 3.875882 3.875796 22 O 2.267706 1.405923 2.083099 3.314640 2.065767 23 O 1.405909 2.267692 2.083099 2.065773 3.314597 21 22 23 21 H 0.000000 22 O 2.077949 0.000000 23 O 2.077951 2.332743 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): 1.9214535 1.0610270 0.9778756 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 380.7243907601 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191327908364E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-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 0.001112222 0.000136929 0.001198393 2 6 0.001108635 -0.000137287 0.001193237 3 1 -0.000814089 -0.000028357 0.000179055 4 1 0.000525705 -0.000164426 -0.000914434 5 1 -0.000814171 0.000028637 0.000178095 6 1 0.000525270 0.000164007 -0.000914561 7 6 0.000619191 0.002159276 -0.000195361 8 1 -0.000835645 -0.000205231 -0.000356783 9 6 0.016126234 0.005982415 0.012359624 10 1 0.001303782 0.000457325 0.000833736 11 6 0.000616947 -0.002158464 -0.000198613 12 1 -0.000835813 0.000205080 -0.000357094 13 6 0.016112788 -0.005979507 0.012348453 14 1 0.001303859 -0.000457427 0.000833769 15 6 -0.001653197 -0.000001788 0.000899310 16 6 -0.015335165 0.001759288 -0.015384777 17 6 -0.015346836 -0.001756562 -0.015397043 18 1 -0.000065901 0.000000178 0.000054873 19 1 0.000283383 -0.000231946 0.000648047 20 1 0.000283605 0.000231967 0.000648246 21 1 -0.000152423 -0.000000233 0.000114584 22 8 -0.002034285 0.000568903 0.001112568 23 8 -0.002034096 -0.000572776 0.001116677 ------------------------------------------------------------------- Cartesian Forces: Max 0.016126234 RMS 0.005232766 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 = 0.000003883 at pt 34 Maximum DWI gradient std dev = 0.005230947 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28892 # 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 2.119813 0.771614 -0.574727 2 6 0 2.120159 -0.771168 -0.574771 3 1 0 2.016782 1.157587 -1.605213 4 1 0 3.116207 1.128835 -0.227384 5 1 0 2.017556 -1.157127 -1.605303 6 1 0 3.116627 -1.127958 -0.227193 7 6 0 0.643273 0.724444 1.440771 8 1 0 0.117459 1.235197 2.242924 9 6 0 1.109652 1.386243 0.356606 10 1 0 0.923457 2.449294 0.214233 11 6 0 0.643417 -0.724935 1.440561 12 1 0 0.117630 -1.236021 2.242521 13 6 0 1.110047 -1.386319 0.356258 14 1 0 0.924038 -2.449345 0.213494 15 6 0 -2.373320 -0.000275 0.327956 16 6 0 -0.664343 -0.676798 -1.037047 17 6 0 -0.664476 0.677304 -1.036681 18 1 0 -2.202611 -0.000562 1.412139 19 1 0 -0.205025 -1.442664 -1.625465 20 1 0 -0.205469 1.443558 -1.624848 21 1 0 -3.419232 -0.000286 -0.003089 22 8 0 -1.716204 1.166671 -0.243168 23 8 0 -1.715981 -1.166786 -0.243816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542781 0.000000 3 H 1.105211 2.189199 0.000000 4 H 1.114026 2.173200 1.762944 0.000000 5 H 2.189197 1.105210 2.314714 2.886402 0.000000 6 H 2.173199 1.114028 2.886575 2.256793 1.762952 7 C 2.498925 2.912122 3.369296 3.010262 3.835040 8 H 3.487619 3.996963 4.292040 3.886673 4.913495 9 C 1.505183 2.557930 2.173454 2.105604 3.337979 10 H 2.206431 3.525053 2.484804 2.597458 4.184978 11 C 2.912180 2.498893 3.834939 3.511865 3.369323 12 H 3.997026 3.487598 4.913369 4.548014 4.292050 13 C 2.557936 1.505176 3.337813 3.269758 2.173436 14 H 3.525017 2.206433 4.184703 4.219401 2.484679 15 C 4.647461 4.647639 4.934652 5.631891 4.935138 16 C 3.172249 2.824192 3.297910 4.267133 2.783202 17 C 2.823926 3.172637 2.782633 3.892609 3.298751 18 H 4.819465 4.819542 5.314979 5.679208 5.315300 19 H 3.378158 2.638437 3.420255 4.426942 2.240938 20 H 2.638409 3.378790 2.240662 3.617387 3.421372 21 H 5.621710 5.621916 5.784265 6.636052 5.784811 22 O 3.870533 4.310784 3.973718 4.832584 4.603956 23 O 4.310477 3.870661 4.603220 5.349783 3.974046 6 7 8 9 10 6 H 0.000000 7 C 3.511549 0.000000 8 H 4.547636 1.086646 0.000000 9 C 3.269553 1.353108 2.136693 0.000000 10 H 4.219192 2.134949 2.497849 1.088585 0.000000 11 C 3.010083 1.449379 2.182323 2.418554 3.414386 12 H 3.886534 2.182321 2.471219 3.378912 4.283089 13 C 2.105595 2.418546 3.378918 2.772562 3.842774 14 H 2.597637 3.414377 4.283107 3.842742 4.898639 15 C 5.631996 3.295969 3.376015 3.748912 4.108779 16 C 3.892962 3.132558 3.876229 3.057035 3.722803 17 C 4.267433 2.801820 3.417378 2.364608 2.688172 18 H 5.679149 2.936922 2.756815 3.742788 4.148383 19 H 3.617676 3.849385 4.715863 3.695902 4.450314 20 H 4.427467 3.261213 3.886818 2.378863 2.380799 21 H 6.636213 4.371946 4.367972 4.750014 4.990654 22 O 5.349938 2.932294 3.089930 2.897136 2.970210 23 O 4.832793 3.461309 3.913426 3.855212 4.500275 11 12 13 14 15 11 C 0.000000 12 H 1.086646 0.000000 13 C 1.353102 2.136695 0.000000 14 H 2.134955 2.497879 1.088579 0.000000 15 C 3.296017 3.376013 3.749102 4.108968 0.000000 16 C 2.801981 3.417569 2.364991 2.688630 2.289436 17 C 3.132664 3.876295 3.057409 3.723203 2.289431 18 H 2.936903 2.756704 3.742848 4.148400 1.097541 19 H 3.261212 3.886917 2.379037 2.381168 3.255432 20 H 3.849637 4.716045 3.696427 4.450840 3.255407 21 H 4.371997 4.367975 4.750220 4.990871 1.097052 22 O 3.461348 3.913378 3.855485 4.500554 1.455936 23 O 2.932425 3.090113 2.897364 2.970486 1.455941 16 17 18 19 20 16 C 0.000000 17 C 1.354101 0.000000 18 H 2.970198 2.970199 0.000000 19 H 1.069467 2.247671 3.911144 0.000000 20 H 2.247662 1.069474 3.911183 2.886222 0.000000 21 H 3.019296 3.019291 1.866290 3.878619 3.878538 22 O 2.266061 1.405445 2.083043 3.317082 2.065920 23 O 1.405434 2.266046 2.083044 2.065926 3.317045 21 22 23 21 H 0.000000 22 O 2.078397 0.000000 23 O 2.078398 2.333457 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): 1.9135550 1.0557784 0.9738433 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 380.3188972959 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000100 0.000000 0.000092 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) = -0.224187436894E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001525864 0.000153564 0.001352273 2 6 0.001522222 -0.000153968 0.001347292 3 1 -0.000849990 -0.000048580 0.000198736 4 1 0.000547637 -0.000141589 -0.000972736 5 1 -0.000850026 0.000048789 0.000197781 6 1 0.000547236 0.000141186 -0.000972773 7 6 0.000549507 0.001629341 0.000030912 8 1 -0.000731862 -0.000176868 -0.000318718 9 6 0.015526486 0.005469241 0.011700677 10 1 0.001478345 0.000481055 0.000966919 11 6 0.000547254 -0.001628688 0.000027810 12 1 -0.000732015 0.000176722 -0.000319016 13 6 0.015514291 -0.005466528 0.011690574 14 1 0.001478222 -0.000481098 0.000966826 15 6 -0.001696431 -0.000001688 0.000915727 16 6 -0.014771153 0.001207289 -0.014784043 17 6 -0.014781111 -0.001204314 -0.014794760 18 1 -0.000063837 0.000000162 0.000055712 19 1 0.000035833 -0.000177812 0.000359785 20 1 0.000036107 0.000177865 0.000360073 21 1 -0.000163091 -0.000000255 0.000131838 22 8 -0.002335191 0.000465722 0.000927399 23 8 -0.002334296 -0.000469547 0.000931711 ------------------------------------------------------------------- Cartesian Forces: Max 0.015526486 RMS 0.005015444 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 = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003921946 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54673 # 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 2.121382 0.771742 -0.573420 2 6 0 2.121725 -0.771296 -0.573468 3 1 0 2.007277 1.157000 -1.603166 4 1 0 3.122584 1.127536 -0.238222 5 1 0 2.008050 -1.156539 -1.603266 6 1 0 3.123000 -1.126664 -0.238030 7 6 0 0.643780 0.725821 1.440832 8 1 0 0.109834 1.233479 2.239773 9 6 0 1.123770 1.391047 0.367225 10 1 0 0.940526 2.454599 0.225479 11 6 0 0.643922 -0.726312 1.440619 12 1 0 0.110004 -1.234304 2.239366 13 6 0 1.124155 -1.391122 0.366869 14 1 0 0.941104 -2.454650 0.224738 15 6 0 -2.374906 -0.000276 0.328808 16 6 0 -0.677822 -0.675699 -1.050441 17 6 0 -0.677963 0.676208 -1.050084 18 1 0 -2.203267 -0.000561 1.412766 19 1 0 -0.205450 -1.444909 -1.623181 20 1 0 -0.205891 1.445805 -1.622562 21 1 0 -3.421094 -0.000289 -0.001529 22 8 0 -1.717929 1.166966 -0.242594 23 8 0 -1.717706 -1.167083 -0.243239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543039 0.000000 3 H 1.105360 2.188996 0.000000 4 H 1.114160 2.172481 1.762910 0.000000 5 H 2.188994 1.105359 2.313539 2.884880 0.000000 6 H 2.172480 1.114162 2.885057 2.254200 1.762917 7 C 2.498525 2.912574 3.363177 3.020772 3.830280 8 H 3.489066 3.997643 4.286527 3.902351 4.907582 9 C 1.504520 2.560576 2.172050 2.105056 3.339908 10 H 2.205599 3.527031 2.483074 2.595667 4.186195 11 C 2.912629 2.498494 3.830173 3.521225 3.363210 12 H 3.997703 3.489045 4.907447 4.559865 4.286543 13 C 2.560583 1.504514 3.339741 3.271619 2.172035 14 H 3.526998 2.205601 4.185926 4.219626 2.482955 15 C 4.650445 4.650620 4.927001 5.640557 4.927490 16 C 3.187190 2.841497 3.297582 4.284209 2.784014 17 C 2.841244 3.187583 2.783447 3.912413 3.298429 18 H 4.821200 4.821277 5.307020 5.688853 5.307346 19 H 3.380783 2.640340 3.415625 4.428476 2.232294 20 H 2.640314 3.381410 2.232016 3.618900 3.416738 21 H 5.625134 5.625336 5.776830 6.644376 5.777377 22 O 3.873752 4.313847 3.965907 4.840676 4.597067 23 O 4.313543 3.873877 4.596331 5.356651 3.966238 6 7 8 9 10 6 H 0.000000 7 C 3.520911 0.000000 8 H 4.559490 1.086794 0.000000 9 C 3.271410 1.351128 2.135258 0.000000 10 H 4.219417 2.133966 2.497711 1.088491 0.000000 11 C 3.020592 1.452133 2.182814 2.421908 3.418001 12 H 3.902208 2.182812 2.467783 3.380104 4.284100 13 C 2.105048 2.421901 3.380110 2.782169 3.852697 14 H 2.595837 3.417994 4.284119 3.852669 4.909249 15 C 5.640659 3.297921 3.368660 3.765368 4.126643 16 C 3.912753 3.149180 3.884697 3.086577 3.747771 17 C 4.284519 2.820306 3.428459 2.401251 2.721993 18 H 5.688792 2.938383 2.749041 3.754850 4.161837 19 H 3.619186 3.849862 4.711219 3.710956 4.465083 20 H 4.429000 3.259555 3.881030 2.393794 2.397330 21 H 6.644533 4.373881 4.360397 4.767346 5.010163 22 O 5.356805 2.933633 3.083389 2.915021 2.990732 23 O 4.840878 3.463494 3.907421 3.871780 4.516909 11 12 13 14 15 11 C 0.000000 12 H 1.086794 0.000000 13 C 1.351124 2.135261 0.000000 14 H 2.133973 2.497739 1.088486 0.000000 15 C 3.297965 3.368655 3.765545 4.126828 0.000000 16 C 2.820453 3.428636 2.401608 2.722439 2.288803 17 C 3.149293 3.884769 3.086946 3.748176 2.288797 18 H 2.938362 2.748929 3.754902 4.161855 1.097462 19 H 3.259554 3.881126 2.393960 2.397701 3.256342 20 H 3.850111 4.711397 3.711470 4.465609 3.256320 21 H 4.373929 4.360396 4.767538 5.010375 1.097101 22 O 3.463531 3.907373 3.872040 4.517185 1.456219 23 O 2.933759 3.083564 2.915235 2.991004 1.456224 16 17 18 19 20 16 C 0.000000 17 C 1.351906 0.000000 18 H 2.974925 2.974927 0.000000 19 H 1.069042 2.247408 3.910804 0.000000 20 H 2.247402 1.069048 3.910843 2.890714 0.000000 21 H 3.013625 3.013616 1.866368 3.880341 3.880266 22 O 2.264917 1.405138 2.082999 3.318961 2.065992 23 O 1.405130 2.264902 2.083001 2.065998 3.318930 21 22 23 21 H 0.000000 22 O 2.078789 0.000000 23 O 2.078789 2.334048 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): 1.9056543 1.0502658 0.9696713 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 379.8921898002 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.255519001996E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001853412 0.000150631 0.001440500 2 6 0.001849853 -0.000151064 0.001435756 3 1 -0.000853301 -0.000065086 0.000214918 4 1 0.000542376 -0.000110637 -0.000988763 5 1 -0.000853330 0.000065236 0.000213985 6 1 0.000542033 0.000110252 -0.000988769 7 6 0.000506461 0.001210059 0.000172675 8 1 -0.000617450 -0.000146536 -0.000275742 9 6 0.014634791 0.004804078 0.010893518 10 1 0.001587960 0.000476360 0.001053288 11 6 0.000504221 -0.001209500 0.000169787 12 1 -0.000617600 0.000146408 -0.000276024 13 6 0.014623953 -0.004801665 0.010884596 14 1 0.001587678 -0.000476354 0.001053101 15 6 -0.001694212 -0.000001554 0.000910495 16 6 -0.013959826 0.000816349 -0.013848134 17 6 -0.013967961 -0.000813280 -0.013857103 18 1 -0.000054505 0.000000146 0.000054395 19 1 -0.000171992 -0.000129843 0.000107350 20 1 -0.000171721 0.000129924 0.000107651 21 1 -0.000169533 -0.000000266 0.000148674 22 8 -0.002551410 0.000346832 0.000684692 23 8 -0.002549898 -0.000350489 0.000689155 ------------------------------------------------------------------- Cartesian Forces: Max 0.014634791 RMS 0.004711714 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066078 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80456 # 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 2.123333 0.771867 -0.571965 2 6 0 2.123672 -0.771421 -0.572018 3 1 0 1.997261 1.156226 -1.600852 4 1 0 3.129239 1.126542 -0.249742 5 1 0 1.998034 -1.155763 -1.600963 6 1 0 3.129651 -1.125673 -0.249550 7 6 0 0.644282 0.726901 1.441028 8 1 0 0.103081 1.231988 2.236908 9 6 0 1.137847 1.395478 0.377678 10 1 0 0.959647 2.460114 0.238212 11 6 0 0.644422 -0.727390 1.440812 12 1 0 0.103250 -1.232814 2.236498 13 6 0 1.138221 -1.395550 0.377314 14 1 0 0.960222 -2.460166 0.237468 15 6 0 -2.376577 -0.000278 0.329706 16 6 0 -0.691291 -0.674898 -1.063689 17 6 0 -0.691439 0.675410 -1.063340 18 1 0 -2.203817 -0.000559 1.413405 19 1 0 -0.208193 -1.446603 -1.623321 20 1 0 -0.208630 1.447501 -1.622699 21 1 0 -3.423132 -0.000292 0.000332 22 8 0 -1.719903 1.167190 -0.242175 23 8 0 -1.719679 -1.167310 -0.242817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543288 0.000000 3 H 1.105547 2.188676 0.000000 4 H 1.114213 2.171933 1.762883 0.000000 5 H 2.188674 1.105546 2.311989 2.883460 0.000000 6 H 2.171932 1.114215 2.883642 2.252215 1.762890 7 C 2.498350 2.913060 3.356770 3.032066 3.825019 8 H 3.490400 3.998312 4.280427 3.918185 4.901168 9 C 1.503960 2.563051 2.170349 2.105143 3.341224 10 H 2.204706 3.529057 2.481717 2.592998 4.187526 11 C 2.913112 2.498321 3.824906 3.531197 3.356809 12 H 3.998368 3.490380 4.901025 4.572150 4.280450 13 C 2.563059 1.503955 3.341055 3.273881 2.170335 14 H 3.529028 2.204709 4.187261 4.219772 2.481602 15 C 4.653859 4.654032 4.918843 5.649734 4.919334 16 C 3.202659 2.859208 3.296948 4.301644 2.784306 17 C 2.858967 3.203056 2.783740 3.932307 3.297801 18 H 4.823127 4.823204 5.298391 5.698938 5.298722 19 H 3.385701 2.645506 3.411635 4.432409 2.225426 20 H 2.645482 3.386322 2.225146 3.623451 3.412744 21 H 5.629122 5.629321 5.769053 6.653259 5.769601 22 O 3.877564 4.317416 3.957705 4.849319 4.589714 23 O 4.317115 3.877686 4.588978 5.364122 3.958040 6 7 8 9 10 6 H 0.000000 7 C 3.530884 0.000000 8 H 4.571779 1.086939 0.000000 9 C 3.273669 1.349561 2.134058 0.000000 10 H 4.219562 2.133132 2.497356 1.088419 0.000000 11 C 3.031884 1.454291 2.183112 2.424932 3.421374 12 H 3.918038 2.183110 2.464802 3.381349 4.285357 13 C 2.105133 2.424925 3.381355 2.791029 3.862303 14 H 2.593160 3.421369 4.285375 3.862279 4.920280 15 C 5.649832 3.299912 3.362232 3.781747 4.146359 16 C 3.932635 3.165818 3.893736 3.116046 3.774764 17 C 4.301963 2.838778 3.439866 2.437482 2.757769 18 H 5.698876 2.939664 2.742099 3.766744 4.176541 19 H 3.623734 3.852411 4.708833 3.727365 4.482365 20 H 4.432932 3.260850 3.878166 2.411890 2.419348 21 H 6.653412 4.375874 4.353730 4.784672 5.031793 22 O 5.364276 2.935371 3.077877 2.933099 3.013705 23 O 4.849513 3.465787 3.902322 3.888232 4.535238 11 12 13 14 15 11 C 0.000000 12 H 1.086939 0.000000 13 C 1.349557 2.134061 0.000000 14 H 2.133138 2.497381 1.088415 0.000000 15 C 3.299952 3.362223 3.781912 4.146539 0.000000 16 C 2.838911 3.440029 2.437815 2.758203 2.288417 17 C 3.165936 3.893813 3.116410 3.775171 2.288411 18 H 2.939642 2.741987 3.766789 4.176557 1.097383 19 H 3.260849 3.878261 2.412048 2.419719 3.257002 20 H 3.852655 4.709008 3.727867 4.482889 3.256983 21 H 4.375917 4.353725 4.784851 5.031998 1.097162 22 O 3.465821 3.902273 3.888480 4.535509 1.456451 23 O 2.935491 3.078045 2.933299 3.013970 1.456455 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 H 2.979675 2.979679 0.000000 19 H 1.068691 2.247231 3.910917 0.000000 20 H 2.247227 1.068695 3.910955 2.894104 0.000000 21 H 3.008353 3.008341 1.866415 3.881224 3.881153 22 O 2.264116 1.404955 2.082968 3.320354 2.066002 23 O 1.404950 2.264101 2.082971 2.066008 3.320328 21 22 23 21 H 0.000000 22 O 2.079137 0.000000 23 O 2.079136 2.334500 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): 1.8978722 1.0445278 0.9653872 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 379.4503315110 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284943522560E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-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 0.002091193 0.000133929 0.001471659 2 6 0.002087824 -0.000134388 0.001467200 3 1 -0.000830036 -0.000076641 0.000227407 4 1 0.000518252 -0.000078485 -0.000971091 5 1 -0.000830088 0.000076747 0.000226513 6 1 0.000517976 0.000078124 -0.000971109 7 6 0.000488775 0.000892151 0.000258294 8 1 -0.000505354 -0.000117168 -0.000232292 9 6 0.013608094 0.004092298 0.010028414 10 1 0.001637759 0.000449213 0.001095898 11 6 0.000486582 -0.000891637 0.000255641 12 1 -0.000505512 0.000117062 -0.000232555 13 6 0.013598593 -0.004090232 0.010020664 14 1 0.001637361 -0.000449169 0.001095647 15 6 -0.001658266 -0.000001402 0.000891366 16 6 -0.013029956 0.000549878 -0.012741482 17 6 -0.013036363 -0.000546863 -0.012748719 18 1 -0.000039033 0.000000132 0.000051467 19 1 -0.000331996 -0.000091612 -0.000094585 20 1 -0.000331748 0.000091713 -0.000094297 21 1 -0.000172611 -0.000000271 0.000165069 22 8 -0.002701744 0.000231692 0.000413181 23 8 -0.002699699 -0.000235074 0.000417709 ------------------------------------------------------------------- Cartesian Forces: Max 0.013608094 RMS 0.004368356 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548585 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06240 # 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 2.125641 0.771976 -0.570388 2 6 0 2.125977 -0.771532 -0.570446 3 1 0 1.986898 1.155295 -1.598264 4 1 0 3.136054 1.125870 -0.261744 5 1 0 1.987670 -1.154830 -1.598386 6 1 0 3.136463 -1.125006 -0.261553 7 6 0 0.644810 0.727749 1.441326 8 1 0 0.097204 1.230726 2.234341 9 6 0 1.151871 1.399493 0.387980 10 1 0 0.980526 2.465679 0.252206 11 6 0 0.644947 -0.728239 1.441108 12 1 0 0.097370 -1.231554 2.233928 13 6 0 1.152236 -1.399563 0.387608 14 1 0 0.981094 -2.465730 0.251459 15 6 0 -2.378325 -0.000279 0.330648 16 6 0 -0.704751 -0.674308 -1.076730 17 6 0 -0.704905 0.674823 -1.076388 18 1 0 -2.204181 -0.000557 1.414047 19 1 0 -0.212976 -1.447852 -1.625612 20 1 0 -0.213410 1.448752 -1.624986 21 1 0 -3.425348 -0.000295 0.002541 22 8 0 -1.722130 1.167345 -0.241947 23 8 0 -1.721904 -1.167467 -0.242585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543508 0.000000 3 H 1.105763 2.188244 0.000000 4 H 1.114198 2.171563 1.762870 0.000000 5 H 2.188241 1.105762 2.310125 2.882185 0.000000 6 H 2.171562 1.114200 2.882372 2.250876 1.762878 7 C 2.498362 2.913576 3.350090 3.043887 3.819324 8 H 3.491635 3.998973 4.273816 3.933961 4.894338 9 C 1.503488 2.565309 2.168425 2.105705 3.341972 10 H 2.203765 3.531055 2.480752 2.589505 4.188928 11 C 2.913626 2.498334 3.819204 3.541615 3.350136 12 H 3.999026 3.491616 4.894186 4.584695 4.273846 13 C 2.565318 1.503483 3.341803 3.276431 2.168414 14 H 3.531029 2.203768 4.188668 4.219813 2.480641 15 C 4.657677 4.657847 4.910318 5.659286 4.910812 16 C 3.218578 2.877290 3.296122 4.319332 2.784270 17 C 2.877059 3.218977 2.783705 3.952222 3.296980 18 H 4.825158 4.825234 5.289155 5.709223 5.289491 19 H 3.392679 2.653580 3.408309 4.438489 2.220236 20 H 2.653557 3.393294 2.219952 3.630646 3.409414 21 H 5.633660 5.633855 5.761108 6.662588 5.761656 22 O 3.881950 4.321468 3.949257 4.858402 4.582035 23 O 4.321169 3.882067 4.581299 5.372105 3.949594 6 7 8 9 10 6 H 0.000000 7 C 3.541304 0.000000 8 H 4.584327 1.087074 0.000000 9 C 3.276216 1.348291 2.133039 0.000000 10 H 4.219601 2.132396 2.496844 1.088369 0.000000 11 C 3.043703 1.455988 2.183296 2.427611 3.424502 12 H 3.933810 2.183295 2.462279 3.382588 4.286807 13 C 2.105694 2.427604 3.382593 2.799056 3.871422 14 H 2.589660 3.424497 4.286825 3.871402 4.931409 15 C 5.659382 3.301966 3.356735 3.798017 4.167611 16 C 3.952540 3.182403 3.903265 3.145326 3.803386 17 C 4.319659 2.857169 3.451570 2.473285 2.795175 18 H 5.709159 2.940735 2.735930 3.778365 4.192201 19 H 3.630927 3.856832 4.708528 3.744962 4.501819 20 H 4.439012 3.264760 3.877941 2.432787 2.446114 21 H 6.662738 4.377937 4.347955 4.801968 5.055203 22 O 5.372261 2.937526 3.073434 2.951370 3.038784 23 O 4.858589 3.468247 3.898159 3.904546 4.554964 11 12 13 14 15 11 C 0.000000 12 H 1.087074 0.000000 13 C 1.348288 2.133042 0.000000 14 H 2.132402 2.496867 1.088365 0.000000 15 C 3.302003 3.356722 3.798170 4.167783 0.000000 16 C 2.857289 3.451721 2.473597 2.795595 2.288204 17 C 3.182526 3.903346 3.145685 3.803794 2.288197 18 H 2.940711 2.735817 3.778403 4.192215 1.097306 19 H 3.264759 3.878035 2.432939 2.446482 3.257477 20 H 3.857071 4.708699 3.745453 4.502339 3.257461 21 H 4.377976 4.347945 4.802135 5.055399 1.097229 22 O 3.468280 3.898109 3.904784 4.555228 1.456641 23 O 2.937640 3.073594 2.951557 3.039040 1.456645 16 17 18 19 20 16 C 0.000000 17 C 1.349132 0.000000 18 H 2.984325 2.984331 0.000000 19 H 1.068403 2.247086 3.911405 0.000000 20 H 2.247084 1.068407 3.911443 2.896604 0.000000 21 H 3.003458 3.003444 1.866440 3.881448 3.881381 22 O 2.263539 1.404854 2.082951 3.321345 2.065967 23 O 1.404849 2.263525 2.082955 2.065973 3.321323 21 22 23 21 H 0.000000 22 O 2.079449 0.000000 23 O 2.079447 2.334813 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): 1.8902890 1.0385932 0.9610083 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 378.9978504865 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 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) = -0.312286121684E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002246888 0.000110000 0.001457814 2 6 0.002243773 -0.000110475 0.001453662 3 1 -0.000786375 -0.000082945 0.000236091 4 1 0.000482709 -0.000049868 -0.000928468 5 1 -0.000786461 0.000083019 0.000235249 6 1 0.000482498 0.000049531 -0.000928523 7 6 0.000494562 0.000656203 0.000310069 8 1 -0.000402816 -0.000090585 -0.000191329 9 6 0.012538852 0.003400551 0.009157465 10 1 0.001636251 0.000406178 0.001101058 11 6 0.000492437 -0.000655708 0.000307670 12 1 -0.000402984 0.000090506 -0.000191579 13 6 0.012530602 -0.003398819 0.009150821 14 1 0.001635772 -0.000406115 0.001100767 15 6 -0.001597464 -0.000001263 0.000863638 16 6 -0.012056111 0.000371061 -0.011571996 17 6 -0.012061002 -0.000368208 -0.011577583 18 1 -0.000018972 0.000000121 0.000047379 19 1 -0.000446045 -0.000063187 -0.000244090 20 1 -0.000445822 0.000063310 -0.000243825 21 1 -0.000173021 -0.000000268 0.000180956 22 8 -0.002804863 0.000132798 0.000135106 23 8 -0.002802408 -0.000135836 0.000139649 ------------------------------------------------------------------- Cartesian Forces: Max 0.012538852 RMS 0.004013813 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32025 # 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 2.128284 0.772064 -0.568710 2 6 0 2.128617 -0.771620 -0.568772 3 1 0 1.976353 1.154246 -1.595398 4 1 0 3.142945 1.125504 -0.274046 5 1 0 1.977124 -1.153781 -1.595531 6 1 0 3.143351 -1.124644 -0.273856 7 6 0 0.645396 0.728420 1.441711 8 1 0 0.092175 1.229686 2.232075 9 6 0 1.165846 1.403074 0.398144 10 1 0 1.002852 2.471146 0.267233 11 6 0 0.645531 -0.728909 1.441491 12 1 0 0.092339 -1.230515 2.231658 13 6 0 1.166202 -1.403142 0.397765 14 1 0 1.003414 -2.471197 0.266482 15 6 0 -2.380141 -0.000281 0.331636 16 6 0 -0.718210 -0.673868 -1.089520 17 6 0 -0.718369 0.674387 -1.089184 18 1 0 -2.204276 -0.000556 1.414682 19 1 0 -0.219531 -1.448755 -1.629757 20 1 0 -0.219962 1.449657 -1.629127 21 1 0 -3.427744 -0.000299 0.005153 22 8 0 -1.724621 1.167436 -0.241939 23 8 0 -1.724392 -1.167561 -0.242573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543685 0.000000 3 H 1.105999 2.187717 0.000000 4 H 1.114129 2.171360 1.762876 0.000000 5 H 2.187714 1.105998 2.308027 2.881076 0.000000 6 H 2.171360 1.114131 2.881266 2.250148 1.762884 7 C 2.498531 2.914122 3.343173 3.056019 3.813269 8 H 3.492786 3.999633 4.266774 3.949518 4.887178 9 C 1.503086 2.567323 2.166344 2.106609 3.342218 10 H 2.202788 3.532957 2.480186 2.585292 4.190369 11 C 2.914169 2.498504 3.813142 3.552322 3.343225 12 H 3.999682 3.492767 4.887019 4.597345 4.266811 13 C 2.567333 1.503082 3.342046 3.279160 2.166334 14 H 3.532934 2.202792 4.190112 4.219718 2.480078 15 C 4.661870 4.662037 4.901574 5.669102 4.902070 16 C 3.234887 2.895713 3.295236 4.337194 2.784095 17 C 2.895491 3.235288 2.783531 3.972115 3.296098 18 H 4.827200 4.827276 5.279375 5.719492 5.279717 19 H 3.401485 2.664207 3.405687 4.446460 2.216636 20 H 2.664184 3.402095 2.216350 3.640119 3.406788 21 H 5.638733 5.638924 5.753173 6.672281 5.753721 22 O 3.886898 4.325991 3.940715 4.867853 4.574186 23 O 4.325694 3.887011 4.573449 5.380531 3.941054 6 7 8 9 10 6 H 0.000000 7 C 3.552013 0.000000 8 H 4.596981 1.087196 0.000000 9 C 3.278943 1.347241 2.132167 0.000000 10 H 4.219505 2.131729 2.496229 1.088340 0.000000 11 C 3.055835 1.457329 2.183419 2.429949 3.427377 12 H 3.949365 2.183418 2.460201 3.383782 4.288391 13 C 2.106598 2.429942 3.383787 2.806216 3.879927 14 H 2.585440 3.427374 4.288408 3.879909 4.942343 15 C 5.669195 3.304110 3.352138 3.814165 4.190076 16 C 3.972425 3.198901 3.913213 3.174351 3.833269 17 C 4.337528 2.875448 3.463538 2.508664 2.833869 18 H 5.719428 2.941559 2.730442 3.789624 4.208518 19 H 3.640397 3.862915 4.710091 3.763587 4.523099 20 H 4.446983 3.270944 3.880038 2.456108 2.476873 21 H 6.672427 4.380091 4.343026 4.819229 5.080050 22 O 5.380688 2.940135 3.070076 2.969854 3.065620 23 O 4.868033 3.470944 3.894944 3.920735 4.575801 11 12 13 14 15 11 C 0.000000 12 H 1.087196 0.000000 13 C 1.347239 2.132170 0.000000 14 H 2.131735 2.496251 1.088337 0.000000 15 C 3.304144 3.352121 3.814307 4.190240 0.000000 16 C 2.875558 3.463679 2.508957 2.834276 2.288104 17 C 3.199027 3.913296 3.174705 3.833674 2.288097 18 H 2.941533 2.730328 3.789656 4.208528 1.097232 19 H 3.270944 3.880132 2.456254 2.477237 3.257817 20 H 3.863149 4.710257 3.764068 4.523613 3.257803 21 H 4.380126 4.343010 4.819383 5.080235 1.097298 22 O 3.470977 3.894894 3.920963 4.576059 1.456797 23 O 2.940242 3.070227 2.970028 3.065865 1.456799 16 17 18 19 20 16 C 0.000000 17 C 1.348255 0.000000 18 H 2.988774 2.988781 0.000000 19 H 1.068169 2.246951 3.912174 0.000000 20 H 2.246950 1.068172 3.912210 2.898412 0.000000 21 H 2.998930 2.998914 1.866452 3.881184 3.881122 22 O 2.263109 1.404801 2.082947 3.322016 2.065899 23 O 1.404797 2.263096 2.082950 2.065904 3.321998 21 22 23 21 H 0.000000 22 O 2.079732 0.000000 23 O 2.079729 2.334997 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): 1.8829540 1.0324819 0.9565425 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 378.5379077950 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 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) = -0.337494041364E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-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 0.002333173 0.000084446 0.001412043 2 6 0.002330346 -0.000084937 0.001408216 3 1 -0.000728225 -0.000084427 0.000241046 4 1 0.000441543 -0.000027131 -0.000868698 5 1 -0.000728350 0.000084477 0.000240267 6 1 0.000441391 0.000026821 -0.000868802 7 6 0.000522079 0.000482975 0.000342719 8 1 -0.000313109 -0.000067792 -0.000154591 9 6 0.011479000 0.002766751 0.008310626 10 1 0.001593307 0.000353603 0.001076280 11 6 0.000520056 -0.000482480 0.000340563 12 1 -0.000313289 0.000067737 -0.000154827 13 6 0.011471868 -0.002765327 0.008304974 14 1 0.001592782 -0.000353532 0.001075974 15 6 -0.001518878 -0.000001129 0.000831052 16 6 -0.011081750 0.000251452 -0.010407981 17 6 -0.011085372 -0.000248837 -0.010412144 18 1 0.000004010 0.000000112 0.000042521 19 1 -0.000520512 -0.000043045 -0.000346322 20 1 -0.000520310 0.000043178 -0.000346072 21 1 -0.000171327 -0.000000264 0.000196195 22 8 -0.002875600 0.000055984 -0.000133750 23 8 -0.002872831 -0.000058634 -0.000129289 ------------------------------------------------------------------- Cartesian Forces: Max 0.011479000 RMS 0.003664908 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271630 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57811 # 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 2.131242 0.772128 -0.566947 2 6 0 2.131571 -0.771684 -0.567014 3 1 0 1.965781 1.153122 -1.592252 4 1 0 3.149856 1.125403 -0.286487 5 1 0 1.966550 -1.152657 -1.592396 6 1 0 3.150261 -1.124548 -0.286299 7 6 0 0.646078 0.728951 1.442176 8 1 0 0.087952 1.228853 2.230099 9 6 0 1.179780 1.406224 0.408180 10 1 0 1.026321 2.476392 0.283072 11 6 0 0.646211 -0.729439 1.441953 12 1 0 0.088113 -1.229682 2.229678 13 6 0 1.180128 -1.406290 0.407794 14 1 0 1.026875 -2.476442 0.282316 15 6 0 -2.382015 -0.000282 0.332672 16 6 0 -0.731672 -0.673536 -1.102036 17 6 0 -0.731835 0.674058 -1.101704 18 1 0 -2.204020 -0.000554 1.415299 19 1 0 -0.227614 -1.449397 -1.635467 20 1 0 -0.228042 1.450301 -1.634834 21 1 0 -3.430325 -0.000303 0.008229 22 8 0 -1.727397 1.167473 -0.242178 23 8 0 -1.727166 -1.167600 -0.242808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543812 0.000000 3 H 1.106248 2.187117 0.000000 4 H 1.114018 2.171299 1.762902 0.000000 5 H 2.187113 1.106246 2.305779 2.880134 0.000000 6 H 2.171299 1.114021 2.880327 2.249951 1.762910 7 C 2.498830 2.914693 3.336059 3.068282 3.806931 8 H 3.493865 4.000295 4.259382 3.964740 4.879773 9 C 1.502741 2.569084 2.164159 2.107753 3.342032 10 H 2.201795 3.534717 2.480014 2.580498 4.191826 11 C 2.914738 2.498805 3.806797 3.563171 3.336118 12 H 4.000341 3.493847 4.879605 4.609966 4.259426 13 C 2.569094 1.502737 3.341860 3.281970 2.164151 14 H 3.534696 2.201798 4.191573 4.219464 2.479908 15 C 4.666414 4.666579 4.892751 5.679096 4.893248 16 C 3.251544 2.914454 3.294427 4.355177 2.783956 17 C 2.914239 3.251947 2.783392 3.991969 3.295291 18 H 4.829165 4.829240 5.269116 5.729560 5.269462 19 H 3.411907 2.677059 3.403815 4.456081 2.214558 20 H 2.677036 3.412511 2.214270 3.651547 3.404912 21 H 5.644334 5.644521 5.745423 6.682279 5.745971 22 O 3.892412 4.330991 3.932235 4.877636 4.566326 23 O 4.330695 3.892520 4.565590 5.389352 3.932575 6 7 8 9 10 6 H 0.000000 7 C 3.562865 0.000000 8 H 4.609607 1.087303 0.000000 9 C 3.281752 1.346360 2.131417 0.000000 10 H 4.219250 2.131116 2.495556 1.088329 0.000000 11 C 3.068099 1.458390 2.183514 2.431963 3.429991 12 H 3.964586 2.183513 2.458535 3.384907 4.290046 13 C 2.107740 2.431956 3.384911 2.812515 3.887729 14 H 2.580641 3.429989 4.290063 3.887714 4.952834 15 C 5.679188 3.306378 3.348394 3.830189 4.213447 16 C 3.992272 3.215305 3.923517 3.203093 3.864080 17 C 4.355517 2.893611 3.475738 2.543637 2.873522 18 H 5.729496 2.942102 2.725523 3.800450 4.225199 19 H 3.651825 3.870456 4.713300 3.783097 4.545874 20 H 4.456604 3.279089 3.884146 2.481494 2.510907 21 H 6.682423 4.382360 4.338871 4.836460 5.106001 22 O 5.389513 2.943253 3.067803 2.988586 3.093885 23 O 4.877810 3.473955 3.892673 3.936838 4.597490 11 12 13 14 15 11 C 0.000000 12 H 1.087303 0.000000 13 C 1.346358 2.131420 0.000000 14 H 2.131122 2.495576 1.088327 0.000000 15 C 3.306407 3.348372 3.830322 4.213601 0.000000 16 C 2.893712 3.475869 2.543913 2.873915 2.288076 17 C 3.215432 3.923602 3.203441 3.864482 2.288070 18 H 2.942075 2.725408 3.800477 4.225205 1.097162 19 H 3.279089 3.884239 2.481635 2.511266 3.258059 20 H 3.870685 4.713461 3.783567 4.546382 3.258047 21 H 4.382391 4.338850 4.836603 5.106174 1.097367 22 O 3.473987 3.892622 3.937058 4.597741 1.456924 23 O 2.943352 3.067944 2.988747 3.094117 1.456927 16 17 18 19 20 16 C 0.000000 17 C 1.347594 0.000000 18 H 2.992941 2.992948 0.000000 19 H 1.067980 2.246820 3.913119 0.000000 20 H 2.246820 1.067983 3.913155 2.899698 0.000000 21 H 2.994772 2.994756 1.866459 3.880588 3.880531 22 O 2.262773 1.404773 2.082952 3.322440 2.065804 23 O 1.404771 2.262762 2.082956 2.065808 3.322425 21 22 23 21 H 0.000000 22 O 2.079992 0.000000 23 O 2.079989 2.335073 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): 1.8758930 1.0262066 0.9519906 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 378.0725339187 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 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) = -0.360588872202E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-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 0.002363981 0.000061196 0.001346751 2 6 0.002361448 -0.000061696 0.001343249 3 1 -0.000660880 -0.000081999 0.000242488 4 1 0.000398815 -0.000010739 -0.000798201 5 1 -0.000661042 0.000082034 0.000241776 6 1 0.000398708 0.000010454 -0.000798352 7 6 0.000569337 0.000356366 0.000365240 8 1 -0.000236894 -0.000049146 -0.000122787 9 6 0.010455867 0.002209255 0.007503930 10 1 0.001518872 0.000297023 0.001029007 11 6 0.000567428 -0.000355865 0.000363305 12 1 -0.000237082 0.000049113 -0.000123011 13 6 0.010449724 -0.002208097 0.007499154 14 1 0.001518326 -0.000296957 0.001028701 15 6 -0.001428421 -0.000001018 0.000796284 16 6 -0.010132550 0.000171119 -0.009290738 17 6 -0.010135159 -0.000168781 -0.009293700 18 1 0.000028348 0.000000105 0.000037182 19 1 -0.000563085 -0.000029200 -0.000409512 20 1 -0.000562896 0.000029340 -0.000409273 21 1 -0.000167962 -0.000000257 0.000210590 22 8 -0.002923927 0.000001927 -0.000383198 23 8 -0.002920957 -0.000004178 -0.000378886 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455867 RMS 0.003331146 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387590 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83598 # 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 2.134500 0.772166 -0.565108 2 6 0 2.134826 -0.771723 -0.565180 3 1 0 1.955329 1.151964 -1.588827 4 1 0 3.156757 1.125518 -0.298920 5 1 0 1.956095 -1.151498 -1.588983 6 1 0 3.157160 -1.124667 -0.298734 7 6 0 0.646901 0.729372 1.442723 8 1 0 0.084489 1.228204 2.228399 9 6 0 1.193680 1.408958 0.418093 10 1 0 1.050640 2.481317 0.299519 11 6 0 0.647031 -0.729859 1.442497 12 1 0 0.084647 -1.229034 2.227975 13 6 0 1.194020 -1.409023 0.417701 14 1 0 1.051184 -2.481365 0.298758 15 6 0 -2.383942 -0.000283 0.333761 16 6 0 -0.745143 -0.673283 -1.114263 17 6 0 -0.745309 0.673808 -1.113934 18 1 0 -2.203333 -0.000552 1.415892 19 1 0 -0.237015 -1.449844 -1.642481 20 1 0 -0.237440 1.450751 -1.641844 21 1 0 -3.433096 -0.000307 0.011833 22 8 0 -1.730485 1.167467 -0.242688 23 8 0 -1.730250 -1.167597 -0.243313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543889 0.000000 3 H 1.106503 2.186469 0.000000 4 H 1.113878 2.171350 1.762949 0.000000 5 H 2.186465 1.106502 2.303463 2.879350 0.000000 6 H 2.171350 1.113880 2.879546 2.250185 1.762957 7 C 2.499233 2.915284 3.328793 3.080524 3.800381 8 H 3.494882 4.000959 4.251713 3.979537 4.872196 9 C 1.502442 2.570594 2.161916 2.109056 3.341491 10 H 2.200802 3.536302 2.480220 2.575277 4.193284 11 C 2.915326 2.499210 3.800241 3.574029 3.328858 12 H 4.001001 3.494865 4.872020 4.622442 4.251764 13 C 2.570604 1.502439 3.341318 3.284780 2.161910 14 H 3.536284 2.200805 4.193035 4.219036 2.480116 15 C 4.671291 4.671453 4.883983 5.689205 4.884481 16 C 3.268523 2.933497 3.293826 4.373248 2.784014 17 C 2.933289 3.268925 2.783451 4.011784 3.294692 18 H 4.830968 4.831043 5.258431 5.739267 5.258782 19 H 3.423762 2.691850 3.402743 4.467140 2.213957 20 H 2.691827 3.424360 2.213666 3.664668 3.403834 21 H 5.650460 5.650644 5.738028 6.692549 5.738574 22 O 3.898503 4.336483 3.923972 4.887745 4.558616 23 O 4.336188 3.898606 4.557879 5.398547 3.924312 6 7 8 9 10 6 H 0.000000 7 C 3.573728 0.000000 8 H 4.622089 1.087395 0.000000 9 C 3.284562 1.345612 2.130771 0.000000 10 H 4.218821 2.130547 2.494858 1.088335 0.000000 11 C 3.080342 1.459231 2.183599 2.433674 3.432339 12 H 3.979383 2.183599 2.457237 3.385946 4.291711 13 C 2.109042 2.433668 3.385949 2.817982 3.894774 14 H 2.575415 3.432337 4.291726 3.894761 4.962682 15 C 5.689296 3.308807 3.345442 3.846096 4.237435 16 C 4.012082 3.231626 3.934124 3.231545 3.895525 17 C 4.373594 2.911672 3.488139 2.578223 2.913824 18 H 5.739204 2.942337 2.721055 3.810777 4.241969 19 H 3.664944 3.879275 4.717946 3.803368 4.569841 20 H 4.467664 3.288920 3.889980 2.508623 2.547568 21 H 6.692690 4.384775 4.335412 4.853672 5.132748 22 O 5.398712 2.946948 3.066609 3.007605 3.123274 23 O 4.887912 3.477363 3.891336 3.952906 4.619803 11 12 13 14 15 11 C 0.000000 12 H 1.087394 0.000000 13 C 1.345610 2.130774 0.000000 14 H 2.130552 2.494876 1.088332 0.000000 15 C 3.308833 3.345415 3.846219 4.237580 0.000000 16 C 2.911765 3.488261 2.578484 2.914204 2.288091 17 C 3.231754 3.934208 3.231886 3.895922 2.288086 18 H 2.942308 2.720937 3.810798 4.241970 1.097099 19 H 3.288922 3.890071 2.508760 2.547922 3.258229 20 H 3.879498 4.718101 3.803828 4.570342 3.258218 21 H 4.384801 4.335385 4.853803 5.132908 1.097434 22 O 3.477396 3.891284 3.953118 4.620046 1.457031 23 O 2.947039 3.066739 3.007753 3.123493 1.457034 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 H 2.996760 2.996768 0.000000 19 H 1.067828 2.246692 3.914141 0.000000 20 H 2.246692 1.067829 3.914175 2.900595 0.000000 21 H 2.991000 2.990983 1.866466 3.879800 3.879746 22 O 2.262500 1.404757 2.082965 3.322679 2.065689 23 O 1.404754 2.262490 2.082969 2.065693 3.322666 21 22 23 21 H 0.000000 22 O 2.080231 0.000000 23 O 2.080228 2.335064 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): 1.8691162 1.0197742 0.9473475 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 377.6028744928 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000158 0.000000 0.000032 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) = -0.381638315763E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 0.002352373 0.000042335 0.001272397 2 6 0.002350114 -0.000042838 0.001269213 3 1 -0.000588757 -0.000076808 0.000240739 4 1 0.000357151 0.000000030 -0.000721938 5 1 -0.000588948 0.000076833 0.000240098 6 1 0.000357076 -0.000000291 -0.000722132 7 6 0.000633599 0.000263961 0.000382867 8 1 -0.000173228 -0.000034550 -0.000095840 9 6 0.009482547 0.001733799 0.006744815 10 1 0.001422166 0.000240851 0.000965891 11 6 0.000631820 -0.000263450 0.000381141 12 1 -0.000173420 0.000034537 -0.000096055 13 6 0.009477258 -0.001732865 0.006740790 14 1 0.001421622 -0.000240798 0.000965598 15 6 -0.001331044 -0.000000917 0.000761169 16 6 -0.009223877 0.000116776 -0.008243697 17 6 -0.009225695 -0.000114725 -0.008245694 18 1 0.000052689 0.000000098 0.000031567 19 1 -0.000581113 -0.000019821 -0.000442387 20 1 -0.000580933 0.000019963 -0.000442155 21 1 -0.000163245 -0.000000247 0.000223877 22 8 -0.002955614 -0.000031924 -0.000607181 23 8 -0.002952539 0.000030053 -0.000603082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482547 RMS 0.003017532 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09384 # 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 2.138049 0.772182 -0.563196 2 6 0 2.138371 -0.771740 -0.563272 3 1 0 1.945130 1.150806 -1.585126 4 1 0 3.163632 1.125798 -0.311213 5 1 0 1.945893 -1.150339 -1.585293 6 1 0 3.164034 -1.124951 -0.311032 7 6 0 0.647914 0.729705 1.443358 8 1 0 0.081744 1.227713 2.226962 9 6 0 1.207549 1.411301 0.427886 10 1 0 1.075532 2.485848 0.316384 11 6 0 0.648041 -0.730192 1.443130 12 1 0 0.081899 -1.228543 2.226535 13 6 0 1.207880 -1.411364 0.427488 14 1 0 1.076068 -2.485896 0.315618 15 6 0 -2.385913 -0.000285 0.334908 16 6 0 -0.758629 -0.673089 -1.126195 17 6 0 -0.758797 0.673616 -1.125869 18 1 0 -2.202139 -0.000551 1.416450 19 1 0 -0.247556 -1.450150 -1.650573 20 1 0 -0.247977 1.451058 -1.649932 21 1 0 -3.436063 -0.000311 0.016034 22 8 0 -1.733916 1.167431 -0.243492 23 8 0 -1.733678 -1.167563 -0.244112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543923 0.000000 3 H 1.106759 2.185798 0.000000 4 H 1.113715 2.171484 1.763016 0.000000 5 H 2.185794 1.106758 2.301146 2.878710 0.000000 6 H 2.171485 1.113717 2.878908 2.250749 1.763024 7 C 2.499713 2.915882 3.321418 3.092613 3.793685 8 H 3.495837 4.001616 4.243836 3.993840 4.864512 9 C 1.502180 2.571866 2.159653 2.110461 3.340665 10 H 2.199830 3.537697 2.480782 2.569781 4.194730 11 C 2.915921 2.499692 3.793538 3.584776 3.321489 12 H 4.001656 3.495822 4.864329 4.634670 4.243892 13 C 2.571875 1.502178 3.340490 3.287528 2.159649 14 H 3.537681 2.199833 4.194485 4.218433 2.480679 15 C 4.676486 4.676646 4.875395 5.699385 4.875894 16 C 3.285805 2.952833 3.293558 4.391392 2.784417 17 C 2.952632 3.286207 2.783856 4.031574 3.294425 18 H 4.832529 4.832604 5.247373 5.748476 5.247727 19 H 3.436897 2.708341 3.402518 4.479464 2.214806 20 H 2.708318 3.437488 2.214514 3.679272 3.403603 21 H 5.657117 5.657298 5.731146 6.703073 5.731689 22 O 3.905194 4.342494 3.916075 4.898193 4.551207 23 O 4.342199 3.905291 4.550470 5.408110 3.916414 6 7 8 9 10 6 H 0.000000 7 C 3.584480 0.000000 8 H 4.634323 1.087472 0.000000 9 C 3.287310 1.344972 2.130215 0.000000 10 H 4.218217 2.130015 2.494159 1.088353 0.000000 11 C 3.092432 1.459898 2.183685 2.435110 3.434417 12 H 3.993686 2.183684 2.456256 3.386887 4.293330 13 C 2.110445 2.435105 3.386889 2.822665 3.901041 14 H 2.569915 3.434415 4.293345 3.901030 4.971744 15 C 5.699475 3.311443 3.343229 3.861889 4.261784 16 C 4.031867 3.247891 3.944989 3.259709 3.927348 17 C 4.391743 2.929660 3.500715 2.612441 2.954495 18 H 5.748415 2.942243 2.716925 3.820543 4.258574 19 H 3.679547 3.889222 4.723841 3.824293 4.594732 20 H 4.479988 3.300214 3.897295 2.537215 2.586284 21 H 6.703213 4.387373 4.332576 4.870873 5.160009 22 O 5.408280 2.951301 3.066496 3.026951 3.153519 23 O 4.898354 3.481259 3.890927 3.968996 4.642545 11 12 13 14 15 11 C 0.000000 12 H 1.087471 0.000000 13 C 1.344970 2.130218 0.000000 14 H 2.130020 2.494176 1.088351 0.000000 15 C 3.311465 3.343197 3.862003 4.261918 0.000000 16 C 2.929746 3.500830 2.612688 2.954861 2.288130 17 C 3.248019 3.945071 3.260043 3.927738 2.288125 18 H 2.942212 2.716805 3.820559 4.258569 1.097044 19 H 3.300217 3.897386 2.537349 2.586630 3.258346 20 H 3.889439 4.723989 3.824743 4.595224 3.258336 21 H 4.387395 4.332542 4.870993 5.160155 1.097495 22 O 3.481291 3.890875 3.969202 4.642781 1.457123 23 O 2.951383 3.066616 3.027086 3.153723 1.457125 16 17 18 19 20 16 C 0.000000 17 C 1.346705 0.000000 18 H 3.000178 3.000186 0.000000 19 H 1.067704 2.246567 3.915146 0.000000 20 H 2.246568 1.067706 3.915177 2.901208 0.000000 21 H 2.987636 2.987620 1.866476 3.878942 3.878893 22 O 2.262269 1.404742 2.082984 3.322781 2.065558 23 O 1.404740 2.262261 2.082988 2.065562 3.322771 21 22 23 21 H 0.000000 22 O 2.080452 0.000000 23 O 2.080449 2.334994 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): 1.8626231 1.0131878 0.9426046 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 377.1294174411 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 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) = -0.400739000264E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 0.002309638 0.000028466 0.001196867 2 6 0.002307631 -0.000028965 0.001193992 3 1 -0.000515301 -0.000069988 0.000236145 4 1 0.000318070 0.000006398 -0.000643593 5 1 -0.000515514 0.000070008 0.000235574 6 1 0.000318016 -0.000006636 -0.000643817 7 6 0.000711263 0.000196524 0.000398637 8 1 -0.000120405 -0.000023556 -0.000073165 9 6 0.008564428 0.001338470 0.006035708 10 1 0.001311191 0.000188278 0.000892495 11 6 0.000709624 -0.000196004 0.000397095 12 1 -0.000120597 0.000023557 -0.000073366 13 6 0.008559868 -0.001337728 0.006032319 14 1 0.001310667 -0.000188238 0.000892224 15 6 -0.001230806 -0.000000829 0.000726779 16 6 -0.008364948 0.000079732 -0.007278894 17 6 -0.008366166 -0.000077961 -0.007280164 18 1 0.000075927 0.000000091 0.000025792 19 1 -0.000580910 -0.000013467 -0.000452778 20 1 -0.000580738 0.000013604 -0.000452551 21 1 -0.000157390 -0.000000236 0.000235750 22 8 -0.002973322 -0.000049668 -0.000802437 23 8 -0.002970224 0.000048147 -0.000798611 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564428 RMS 0.002726394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846444 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35171 # 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 2.141884 0.772180 -0.561204 2 6 0 2.142203 -0.771739 -0.561284 3 1 0 1.935312 1.149674 -1.581156 4 1 0 3.170481 1.126198 -0.323244 5 1 0 1.936071 -1.149207 -1.581333 6 1 0 3.170881 -1.125355 -0.323067 7 6 0 0.649171 0.729969 1.444094 8 1 0 0.079693 1.227354 2.225781 9 6 0 1.221381 1.413282 0.437553 10 1 0 1.100744 2.489939 0.333488 11 6 0 0.649295 -0.730455 1.443863 12 1 0 0.079843 -1.228184 2.225350 13 6 0 1.221705 -1.413345 0.437150 14 1 0 1.101269 -2.489986 0.332717 15 6 0 -2.387923 -0.000286 0.336120 16 6 0 -0.772133 -0.672938 -1.137830 17 6 0 -0.772303 0.673468 -1.137506 18 1 0 -2.200363 -0.000549 1.416966 19 1 0 -0.259088 -1.450350 -1.659553 20 1 0 -0.259506 1.451261 -1.658907 21 1 0 -3.439233 -0.000316 0.020901 22 8 0 -1.737725 1.167377 -0.244611 23 8 0 -1.737483 -1.167510 -0.245227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543919 0.000000 3 H 1.107012 2.185125 0.000000 4 H 1.113537 2.171677 1.763104 0.000000 5 H 2.185120 1.107010 2.298881 2.878198 0.000000 6 H 2.171678 1.113539 2.878398 2.251553 1.763111 7 C 2.500239 2.916473 3.313977 3.104430 3.786901 8 H 3.496728 4.002257 4.235815 4.007585 4.856779 9 C 1.501950 2.572918 2.157399 2.111923 3.339616 10 H 2.198896 3.538898 2.481668 2.564156 4.196152 11 C 2.916509 2.500219 3.786748 3.595303 3.314054 12 H 4.002293 3.496713 4.856589 4.646556 4.235877 13 C 2.572928 1.501947 3.339440 3.290167 2.157397 14 H 3.538884 2.198899 4.195910 4.217666 2.481566 15 C 4.681992 4.682149 4.867106 5.709604 4.867604 16 C 3.303386 2.972461 3.293739 4.409608 2.785300 17 C 2.972265 3.303786 2.784741 4.051362 3.294604 18 H 4.833775 4.833849 5.235987 5.757070 5.236344 19 H 3.451185 2.726336 3.403185 4.492913 2.217099 20 H 2.726313 3.451770 2.216806 3.695196 3.404264 21 H 5.664315 5.664492 5.724928 6.713851 5.725469 22 O 3.912516 4.349057 3.908692 4.909009 4.544245 23 O 4.348762 3.912607 4.543509 5.418052 3.909030 6 7 8 9 10 6 H 0.000000 7 C 3.595011 0.000000 8 H 4.646215 1.087535 0.000000 9 C 3.289950 1.344421 2.129738 0.000000 10 H 4.217450 2.129521 2.493480 1.088380 0.000000 11 C 3.104252 1.460423 2.183771 2.436298 3.436229 12 H 4.007433 2.183771 2.455538 3.387724 4.294859 13 C 2.111908 2.436293 3.387726 2.826627 3.906533 14 H 2.564286 3.436228 4.294872 3.906523 4.979925 15 C 5.709695 3.314335 3.341713 3.877569 4.286260 16 C 4.051652 3.264136 3.956084 3.287589 3.959323 17 C 4.409964 2.947616 3.513458 2.646301 2.995279 18 H 5.757010 2.941808 2.713039 3.829687 4.274782 19 H 3.695471 3.900173 4.730824 3.845781 4.620307 20 H 4.493437 3.312789 3.905892 2.567024 2.626551 21 H 6.713988 4.390198 4.330302 4.888065 5.187531 22 O 5.418228 2.956403 3.067482 3.046658 3.184380 23 O 4.909162 3.485734 3.891450 3.985166 4.665552 11 12 13 14 15 11 C 0.000000 12 H 1.087535 0.000000 13 C 1.344419 2.129740 0.000000 14 H 2.129525 2.493495 1.088379 0.000000 15 C 3.314353 3.341675 3.877675 4.286384 0.000000 16 C 2.947695 3.513566 2.646537 2.995632 2.288180 17 C 3.264262 3.956164 3.287917 3.959706 2.288175 18 H 2.941775 2.712916 3.829698 4.274772 1.096999 19 H 3.312794 3.905983 2.567155 2.626891 3.258425 20 H 3.900383 4.730966 3.846220 4.620791 3.258417 21 H 4.390215 4.330260 4.888176 5.187663 1.097550 22 O 3.485768 3.891397 3.985367 4.665780 1.457204 23 O 2.956476 3.067590 3.046780 3.184569 1.457206 16 17 18 19 20 16 C 0.000000 17 C 1.346406 0.000000 18 H 3.003154 3.003162 0.000000 19 H 1.067605 2.246447 3.916049 0.000000 20 H 2.246448 1.067606 3.916079 2.901611 0.000000 21 H 2.984711 2.984696 1.866493 3.878124 3.878079 22 O 2.262071 1.404723 2.083008 3.322788 2.065419 23 O 1.404721 2.262064 2.083013 2.065422 3.322780 21 22 23 21 H 0.000000 22 O 2.080657 0.000000 23 O 2.080653 2.334886 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): 1.8564062 1.0064478 0.9377512 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 376.6521866609 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 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) = -0.418005572435E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002244979 0.000019164 0.001125240 2 6 0.002243191 -0.000019651 0.001122662 3 1 -0.000443046 -0.000062487 0.000229054 4 1 0.000282413 0.000009643 -0.000565792 5 1 -0.000443272 0.000062505 0.000228552 6 1 0.000282370 -0.000009860 -0.000566035 7 6 0.000797939 0.000147270 0.000414407 8 1 -0.000076501 -0.000015607 -0.000053949 9 6 0.007703106 0.001017017 0.005376456 10 1 0.001192546 0.000141367 0.000813272 11 6 0.000796443 -0.000146746 0.000413034 12 1 -0.000076688 0.000015619 -0.000054137 13 6 0.007699169 -0.001016433 0.005373601 14 1 0.001192052 -0.000141343 0.000813026 15 6 -0.001130928 -0.000000750 0.000693494 16 6 -0.007561157 0.000054351 -0.006401277 17 6 -0.007561946 -0.000052836 -0.006402023 18 1 0.000097191 0.000000086 0.000019898 19 1 -0.000567562 -0.000009114 -0.000447084 20 1 -0.000567398 0.000009244 -0.000446867 21 1 -0.000150533 -0.000000226 0.000245879 22 8 -0.002977704 -0.000055742 -0.000967460 23 8 -0.002974664 0.000054527 -0.000963952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703106 RMS 0.002458510 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114725 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60957 # 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 2.146006 0.772164 -0.559121 2 6 0 2.146322 -0.771724 -0.559207 3 1 0 1.925996 1.148585 -1.576924 4 1 0 3.177309 1.126681 -0.334890 5 1 0 1.926750 -1.148118 -1.577112 6 1 0 3.177708 -1.125843 -0.334719 7 6 0 0.650731 0.730175 1.444945 8 1 0 0.078327 1.227099 2.224859 9 6 0 1.235163 1.414937 0.447081 10 1 0 1.126037 2.493565 0.350664 11 6 0 0.650853 -0.730660 1.444711 12 1 0 0.078473 -1.227929 2.224423 13 6 0 1.235481 -1.414998 0.446674 14 1 0 1.126551 -2.493612 0.349887 15 6 0 -2.389968 -0.000287 0.337404 16 6 0 -0.785660 -0.672820 -1.149173 17 6 0 -0.785831 0.673353 -1.148850 18 1 0 -2.197941 -0.000547 1.417429 19 1 0 -0.271488 -1.450473 -1.669259 20 1 0 -0.271902 1.451388 -1.668607 21 1 0 -3.442612 -0.000321 0.026501 22 8 0 -1.741949 1.167313 -0.246066 23 8 0 -1.741703 -1.167447 -0.246677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543888 0.000000 3 H 1.107258 2.184463 0.000000 4 H 1.113349 2.171910 1.763210 0.000000 5 H 2.184459 1.107256 2.296703 2.877798 0.000000 6 H 2.171911 1.113352 2.878000 2.252524 1.763217 7 C 2.500778 2.917039 3.306517 3.115867 3.780084 8 H 3.497543 4.002864 4.227717 4.020707 4.849052 9 C 1.501745 2.573774 2.155178 2.113410 3.338398 10 H 2.198015 3.539910 2.482841 2.558530 4.197537 11 C 2.917072 2.500760 3.779925 3.605507 3.306600 12 H 4.002897 3.497530 4.848855 4.658010 4.227785 13 C 2.573783 1.501742 3.338221 3.292670 2.155177 14 H 3.539898 2.198018 4.197299 4.216758 2.482740 15 C 4.687804 4.687959 4.859229 5.719844 4.859726 16 C 3.321266 2.992384 3.294475 4.427910 2.786791 17 C 2.992192 3.321664 2.786234 4.071181 3.295339 18 H 4.834637 4.834710 5.224319 5.764944 5.224679 19 H 3.466526 2.745673 3.404786 4.507379 2.220846 20 H 2.745649 3.467103 2.220552 3.712316 3.405858 21 H 5.672067 5.672240 5.719520 6.724886 5.720058 22 O 3.920503 4.356211 3.901968 4.920228 4.537869 23 O 4.355915 3.920588 4.537133 5.428396 3.902304 6 7 8 9 10 6 H 0.000000 7 C 3.605221 0.000000 8 H 4.657675 1.087587 0.000000 9 C 3.292454 1.343946 2.129329 0.000000 10 H 4.216542 2.129063 2.492837 1.088414 0.000000 11 C 3.115692 1.460836 2.183859 2.437267 3.437786 12 H 4.020558 2.183858 2.455028 3.388453 4.296264 13 C 2.113394 2.437262 3.388455 2.829935 3.911274 14 H 2.558656 3.437784 4.296276 3.911265 4.987177 15 C 5.719934 3.317540 3.340875 3.893130 4.310658 16 C 4.071468 3.280406 3.967399 3.315190 3.991252 17 C 4.428268 2.965588 3.526374 2.679806 3.035943 18 H 5.764886 2.941027 2.709327 3.838147 4.290386 19 H 3.712591 3.912030 4.738767 3.867747 4.646354 20 H 4.507903 3.326500 3.915615 2.597828 2.667925 21 H 6.725022 4.393298 4.328550 4.905244 5.215084 22 O 5.428577 2.962351 3.069600 3.066752 3.215645 23 O 4.920375 3.490887 3.892923 4.001467 4.688684 11 12 13 14 15 11 C 0.000000 12 H 1.087586 0.000000 13 C 1.343945 2.129331 0.000000 14 H 2.129067 2.492851 1.088412 0.000000 15 C 3.317555 3.340831 3.893228 4.310770 0.000000 16 C 2.965662 3.526474 2.680030 3.036283 2.288235 17 C 3.280530 3.967476 3.315510 3.991627 2.288230 18 H 2.940992 2.709200 3.838153 4.290369 1.096964 19 H 3.326508 3.915706 2.597957 2.668258 3.258481 20 H 3.912233 4.738901 3.868176 4.646828 3.258473 21 H 4.393310 4.328501 4.905345 5.215202 1.097597 22 O 3.490921 3.892870 4.001663 4.688904 1.457277 23 O 2.962415 3.069696 3.066861 3.215818 1.457279 16 17 18 19 20 16 C 0.000000 17 C 1.346174 0.000000 18 H 3.005651 3.005659 0.000000 19 H 1.067523 2.246333 3.916778 0.000000 20 H 2.246334 1.067524 3.916805 2.901861 0.000000 21 H 2.982258 2.982243 1.866518 3.877444 3.877403 22 O 2.261898 1.404698 2.083037 3.322731 2.065275 23 O 1.404697 2.261891 2.083041 2.065278 3.322724 21 22 23 21 H 0.000000 22 O 2.080845 0.000000 23 O 2.080842 2.334760 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): 1.8504540 0.9995535 0.9327755 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 376.1709002739 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000196 0.000000 0.000064 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) = -0.433563421302E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 0.002165612 0.000013497 0.001060087 2 6 0.002164014 -0.000013965 0.001057786 3 1 -0.000373761 -0.000054976 0.000219777 4 1 0.000250550 0.000010843 -0.000490384 5 1 -0.000373992 0.000054994 0.000219340 6 1 0.000250511 -0.000011040 -0.000490634 7 6 0.000888786 0.000111270 0.000431360 8 1 -0.000039772 -0.000010092 -0.000037374 9 6 0.006898617 0.000760941 0.004765855 10 1 0.001071426 0.000101232 0.000731671 11 6 0.000887428 -0.000110748 0.000430142 12 1 -0.000039948 0.000010112 -0.000037547 13 6 0.006895212 -0.000760486 0.004763448 14 1 0.001070967 -0.000101224 0.000731452 15 6 -0.001033892 -0.000000682 0.000661110 16 6 -0.006815394 0.000036918 -0.005611335 17 6 -0.006815885 -0.000035631 -0.005611722 18 1 0.000115816 0.000000080 0.000013867 19 1 -0.000545010 -0.000006081 -0.000430262 20 1 -0.000544857 0.000006203 -0.000430059 21 1 -0.000142752 -0.000000213 0.000253929 22 8 -0.002968296 -0.000054206 -0.001101836 23 8 -0.002965380 0.000053254 -0.001098671 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898617 RMS 0.002213767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374957 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86744 # 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 2.150420 0.772138 -0.556933 2 6 0 2.150733 -0.771699 -0.557023 3 1 0 1.917301 1.147550 -1.572444 4 1 0 3.184129 1.127219 -0.346032 5 1 0 1.918049 -1.147082 -1.572643 6 1 0 3.184528 -1.126385 -0.345867 7 6 0 0.652656 0.730336 1.445932 8 1 0 0.077659 1.226924 2.224208 9 6 0 1.248872 1.416300 0.456452 10 1 0 1.151184 2.496722 0.367747 11 6 0 0.652776 -0.730820 1.445696 12 1 0 0.077801 -1.227753 2.223768 13 6 0 1.249183 -1.416360 0.456040 14 1 0 1.151688 -2.496768 0.366965 15 6 0 -2.392045 -0.000289 0.338765 16 6 0 -0.799211 -0.672729 -1.160228 17 6 0 -0.799383 0.673264 -1.159905 18 1 0 -2.194812 -0.000545 1.417829 19 1 0 -0.284644 -1.450540 -1.679549 20 1 0 -0.285054 1.451457 -1.678892 21 1 0 -3.446203 -0.000326 0.032898 22 8 0 -1.746622 1.167247 -0.247873 23 8 0 -1.746371 -1.167383 -0.248480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543837 0.000000 3 H 1.107494 2.183824 0.000000 4 H 1.113156 2.172168 1.763336 0.000000 5 H 2.183820 1.107493 2.294632 2.877495 0.000000 6 H 2.172169 1.113158 2.877697 2.253605 1.763343 7 C 2.501301 2.917562 3.299089 3.126821 3.773289 8 H 3.498273 4.003420 4.219615 4.033142 4.841386 9 C 1.501560 2.574456 2.153008 2.114893 3.337058 10 H 2.197202 3.540745 2.484259 2.553015 4.198870 11 C 2.917592 2.501285 3.773125 3.615294 3.299176 12 H 4.003450 3.498261 4.841183 4.668945 4.219687 13 C 2.574465 1.501558 3.336880 3.295017 2.153009 14 H 3.540735 2.197205 4.198634 4.215741 2.484158 15 C 4.693922 4.694075 4.851878 5.730091 4.852374 16 C 3.339450 3.012610 3.295872 4.446316 2.789014 17 C 3.012422 3.339846 2.788460 4.091067 3.296733 18 H 4.835056 4.835130 5.212421 5.772008 5.212783 19 H 3.482829 2.766216 3.407360 4.522775 2.226066 20 H 2.766189 3.483400 2.225772 3.730534 3.408425 21 H 5.680386 5.680556 5.715061 6.736190 5.715594 22 O 3.929194 4.363996 3.896051 4.931891 4.532213 23 O 4.363699 3.929273 4.531478 5.439168 3.896383 6 7 8 9 10 6 H 0.000000 7 C 3.615015 0.000000 8 H 4.668617 1.087628 0.000000 9 C 3.294804 1.343536 2.128982 0.000000 10 H 4.215524 2.128645 2.492246 1.088450 0.000000 11 C 3.126650 1.461157 2.183942 2.438044 3.439101 12 H 4.032995 2.183942 2.454678 3.389075 4.297520 13 C 2.114876 2.438039 3.389077 2.832661 3.915305 14 H 2.553138 3.439100 4.297531 3.915298 4.993491 15 C 5.730182 3.321120 3.340716 3.908561 4.334787 16 C 4.091352 3.296753 3.978943 3.342505 4.022955 17 C 4.446678 2.983632 3.539487 2.712943 3.076269 18 H 5.771953 2.939907 2.705745 3.845862 4.305196 19 H 3.730809 3.924714 4.747567 3.890108 4.672676 20 H 4.523299 3.341233 3.926343 2.629422 2.709999 21 H 6.736324 4.396724 4.327307 4.922393 5.242456 22 O 5.439356 2.969243 3.072906 3.087245 3.247118 23 O 4.932031 3.496813 3.895379 4.017938 4.711818 11 12 13 14 15 11 C 0.000000 12 H 1.087628 0.000000 13 C 1.343535 2.128983 0.000000 14 H 2.128649 2.492258 1.088449 0.000000 15 C 3.321130 3.340666 3.908651 4.334888 0.000000 16 C 2.983702 3.539581 2.713158 3.076597 2.288292 17 C 3.296874 3.979016 3.342818 4.023322 2.288288 18 H 2.939870 2.705615 3.845864 4.305173 1.096941 19 H 3.341243 3.926434 2.629549 2.710325 3.258521 20 H 3.924909 4.747693 3.890526 4.673141 3.258515 21 H 4.396731 4.327250 4.922484 5.242559 1.097635 22 O 3.496848 3.895326 4.018130 4.712031 1.457346 23 O 2.969297 3.072989 3.087342 3.247274 1.457347 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 3.007643 3.007650 0.000000 19 H 1.067456 2.246226 3.917267 0.000000 20 H 2.246227 1.067457 3.917291 2.901997 0.000000 21 H 2.980309 2.980295 1.866551 3.876990 3.876952 22 O 2.261745 1.404665 2.083069 3.322632 2.065132 23 O 1.404664 2.261740 2.083074 2.065135 3.322627 21 22 23 21 H 0.000000 22 O 2.081018 0.000000 23 O 2.081015 2.334631 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): 1.8447519 0.9925040 0.9276664 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 375.6851031986 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 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) = -0.447543578010E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002076930 0.000010424 0.001001932 2 6 0.002075499 -0.000010868 0.000999896 3 1 -0.000308622 -0.000047856 0.000208620 4 1 0.000222593 0.000010803 -0.000418666 5 1 -0.000308851 0.000047876 0.000208243 6 1 0.000222554 -0.000010982 -0.000418914 7 6 0.000978855 0.000084829 0.000450226 8 1 -0.000008839 -0.000006429 -0.000022767 9 6 0.006150578 0.000560861 0.004202487 10 1 0.000951759 0.000068248 0.000650323 11 6 0.000977637 -0.000084320 0.000449150 12 1 -0.000009002 0.000006455 -0.000022924 13 6 0.006147623 -0.000560510 0.004200452 14 1 0.000951340 -0.000068253 0.000650128 15 6 -0.000941573 -0.000000620 0.000628990 16 6 -0.006128741 0.000024959 -0.004906685 17 6 -0.006129034 -0.000023866 -0.004906839 18 1 0.000131307 0.000000076 0.000007642 19 1 -0.000516255 -0.000003931 -0.000406054 20 1 -0.000516118 0.000004043 -0.000405874 21 1 -0.000134090 -0.000000201 0.000259581 22 8 -0.002944143 -0.000048386 -0.001205877 23 8 -0.002941406 0.000047646 -0.001203070 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150578 RMS 0.001991530 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607179 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12530 # 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 2.155132 0.772106 -0.554621 2 6 0 2.155442 -0.771668 -0.554715 3 1 0 1.909348 1.146573 -1.567738 4 1 0 3.190960 1.127789 -0.356548 5 1 0 1.910090 -1.146105 -1.567946 6 1 0 3.191358 -1.126960 -0.356389 7 6 0 0.655008 0.730460 1.447079 8 1 0 0.077717 1.226807 2.223856 9 6 0 1.262474 1.417409 0.465638 10 1 0 1.175970 2.499420 0.384575 11 6 0 0.655125 -0.730943 1.446840 12 1 0 0.077855 -1.227635 2.223412 13 6 0 1.262779 -1.417468 0.465221 14 1 0 1.176464 -2.499466 0.383787 15 6 0 -2.394151 -0.000290 0.340207 16 6 0 -0.812786 -0.672657 -1.171003 17 6 0 -0.812959 0.673195 -1.170681 18 1 0 -2.190933 -0.000543 1.418149 19 1 0 -0.298455 -1.450565 -1.690297 20 1 0 -0.298862 1.451485 -1.689636 21 1 0 -3.450004 -0.000332 0.040140 22 8 0 -1.751775 1.167186 -0.250047 23 8 0 -1.751520 -1.167323 -0.250649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543774 0.000000 3 H 1.107719 2.183215 0.000000 4 H 1.112961 2.172442 1.763480 0.000000 5 H 2.183210 1.107717 2.292678 2.877274 0.000000 6 H 2.172443 1.112963 2.877476 2.254748 1.763487 7 C 2.501781 2.918025 3.291753 3.137195 3.766577 8 H 3.498905 4.003910 4.211590 4.044820 4.833845 9 C 1.501393 2.574989 2.150909 2.116347 3.335636 10 H 2.196465 3.541419 2.485872 2.547708 4.200133 11 C 2.918052 2.501766 3.766407 3.624576 3.291844 12 H 4.003937 3.498894 4.833637 4.679277 4.211666 13 C 2.574997 1.501391 3.335458 3.297199 2.150911 14 H 3.541410 2.196468 4.199901 4.214649 2.485771 15 C 4.700350 4.700501 4.845168 5.740339 4.845661 16 C 3.357947 3.033149 3.298032 4.464855 2.792091 17 C 3.032965 3.358340 2.791540 4.111062 3.298889 18 H 4.834986 4.835059 5.200356 5.778188 5.200718 19 H 3.500017 2.787841 3.410945 4.539032 2.232787 20 H 2.787813 3.500581 2.232492 3.749768 3.412001 21 H 5.689284 5.689450 5.711683 6.747772 5.712211 22 O 3.938627 4.372451 3.891087 4.944040 4.527409 23 O 4.372153 3.938699 4.526676 5.450400 3.891415 6 7 8 9 10 6 H 0.000000 7 C 3.624303 0.000000 8 H 4.678956 1.087661 0.000000 9 C 3.296988 1.343183 2.128687 0.000000 10 H 4.214432 2.128270 2.491718 1.088486 0.000000 11 C 3.137028 1.461404 2.184018 2.438657 3.440194 12 H 4.044676 2.184019 2.454442 3.389594 4.298618 13 C 2.116330 2.438653 3.389595 2.834877 3.918680 14 H 2.547829 3.440193 4.298627 3.918673 4.998885 15 C 5.740430 3.325137 3.341262 3.923839 4.358473 16 C 4.111345 3.313233 3.990742 3.369521 4.054263 17 C 4.465219 3.001811 3.552839 2.745690 3.116048 18 H 5.778136 2.938466 2.702281 3.852776 4.319042 19 H 3.750044 3.938159 4.757144 3.912778 4.699086 20 H 4.539555 3.356892 3.937983 2.661604 2.752390 21 H 6.747905 4.400530 4.326581 4.939483 5.269444 22 O 5.450594 2.977175 3.077466 3.108137 3.278611 23 O 4.944174 3.503604 3.898864 4.034609 4.734840 11 12 13 14 15 11 C 0.000000 12 H 1.087661 0.000000 13 C 1.343182 2.128689 0.000000 14 H 2.128273 2.491728 1.088485 0.000000 15 C 3.325143 3.341205 3.923921 4.358563 0.000000 16 C 3.001877 3.552928 2.745896 3.116363 2.288351 17 C 3.313350 3.990810 3.369827 4.054621 2.288347 18 H 2.938427 2.702148 3.852775 4.319013 1.096930 19 H 3.356904 3.938074 2.661730 2.752708 3.258556 20 H 3.938346 4.757262 3.913186 4.699541 3.258551 21 H 4.400532 4.326516 4.939564 5.269532 1.097664 22 O 3.503640 3.898810 4.034797 4.735047 1.457411 23 O 2.977220 3.077536 3.108221 3.278750 1.457413 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 3.009108 3.009115 0.000000 19 H 1.067401 2.246124 3.917458 0.000000 20 H 2.246125 1.067402 3.917480 2.902051 0.000000 21 H 2.978894 2.978881 1.866593 3.876836 3.876802 22 O 2.261611 1.404624 2.083106 3.322512 2.064994 23 O 1.404623 2.261606 2.083110 2.064996 3.322507 21 22 23 21 H 0.000000 22 O 2.081175 0.000000 23 O 2.081172 2.334510 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): 1.8392840 0.9852993 0.9224142 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 375.1942818542 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000228 0.000000 0.000099 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) = -0.460078965364E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=1.18D-02 Max=1.04D-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=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982874 0.000008953 0.000949973 2 6 0.001981589 -0.000009365 0.000948184 3 1 -0.000248425 -0.000041303 0.000195853 4 1 0.000198452 0.000010079 -0.000351571 5 1 -0.000248643 0.000041324 0.000195532 6 1 0.000198409 -0.000010242 -0.000351808 7 6 0.001063462 0.000065200 0.000471272 8 1 0.000017278 -0.000004114 -0.000009663 9 6 0.005458551 0.000407355 0.003685070 10 1 0.000836459 0.000042279 0.000571224 11 6 0.001062367 -0.000064710 0.000470330 12 1 0.000017130 0.000004143 -0.000009801 13 6 0.005455981 -0.000407092 0.003683342 14 1 0.000836081 -0.000042293 0.000571055 15 6 -0.000855343 -0.000000558 0.000596239 16 6 -0.005500878 0.000016787 -0.004283043 17 6 -0.005501059 -0.000015864 -0.004283075 18 1 0.000143296 0.000000070 0.000001165 19 1 -0.000483573 -0.000002378 -0.000377291 20 1 -0.000483452 0.000002480 -0.000377132 21 1 -0.000124585 -0.000000188 0.000262535 22 8 -0.002904251 -0.000040757 -0.001280419 23 8 -0.002901720 0.000040193 -0.001277970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501059 RMS 0.001790817 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38316 # 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 2.160150 0.772072 -0.552170 2 6 0 2.160457 -0.771635 -0.552268 3 1 0 1.902256 1.145657 -1.562830 4 1 0 3.197821 1.128372 -0.366315 5 1 0 1.902992 -1.145187 -1.563048 6 1 0 3.198218 -1.127547 -0.366163 7 6 0 0.657845 0.730555 1.448414 8 1 0 0.078540 1.226727 2.223837 9 6 0 1.275930 1.418297 0.474605 10 1 0 1.200186 2.501681 0.400985 11 6 0 0.657959 -0.731037 1.448174 12 1 0 0.078673 -1.227555 2.223389 13 6 0 1.276228 -1.418356 0.474184 14 1 0 1.200669 -2.501726 0.400193 15 6 0 -2.396286 -0.000292 0.341730 16 6 0 -0.826386 -0.672601 -1.181506 17 6 0 -0.826559 0.673141 -1.181183 18 1 0 -2.186273 -0.000541 1.418372 19 1 0 -0.312825 -1.450561 -1.701388 20 1 0 -0.313229 1.451484 -1.700722 21 1 0 -3.454012 -0.000337 0.048262 22 8 0 -1.757435 1.167133 -0.252596 23 8 0 -1.757175 -1.167271 -0.253193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543706 0.000000 3 H 1.107930 2.182638 0.000000 4 H 1.112768 2.172723 1.763642 0.000000 5 H 2.182633 1.107929 2.290844 2.877121 0.000000 6 H 2.172725 1.112770 2.877322 2.255919 1.763649 7 C 2.502195 2.918415 3.284579 3.146900 3.760014 8 H 3.499433 4.004321 4.203732 4.055672 4.826500 9 C 1.501239 2.575395 2.148897 2.117751 3.334170 10 H 2.195810 3.541949 2.487624 2.542690 4.201311 11 C 2.918439 2.502182 3.759840 3.633272 3.284674 12 H 4.004345 3.499423 4.826286 4.688928 4.203811 13 C 2.575402 1.501238 3.333992 3.299209 2.148900 14 H 3.541942 2.195812 4.201081 4.213521 2.487523 15 C 4.707092 4.707240 4.839216 5.750587 4.839706 16 C 3.376765 3.054010 3.301054 4.483557 2.796143 17 C 3.053830 3.377155 2.795596 4.131208 3.301906 18 H 4.834394 4.834467 5.188198 5.783427 5.188561 19 H 3.518012 2.810434 3.415572 4.556089 2.241034 20 H 2.810405 3.518568 2.240740 3.769949 3.416620 21 H 5.698767 5.698929 5.709511 6.759640 5.710034 22 O 3.948834 4.381609 3.887224 4.956712 4.523586 23 O 4.381309 3.948900 4.522854 5.462120 3.887547 6 7 8 9 10 6 H 0.000000 7 C 3.633005 0.000000 8 H 4.688614 1.087687 0.000000 9 C 3.299001 1.342878 2.128440 0.000000 10 H 4.213305 2.127940 2.491262 1.088520 0.000000 11 C 3.146737 1.461592 2.184084 2.439131 3.441087 12 H 4.055532 2.184084 2.454283 3.390015 4.299552 13 C 2.117734 2.439127 3.390016 2.836654 3.921458 14 H 2.542808 3.441086 4.299560 3.921452 5.003407 15 C 5.750678 3.329656 3.342554 3.938937 4.381551 16 C 4.131489 3.329906 4.002837 3.396217 4.085014 17 C 4.483923 3.020188 3.566487 2.778012 3.155077 18 H 5.783377 2.936736 2.698952 3.858840 4.331778 19 H 3.770224 3.952307 4.767435 3.935662 4.725399 20 H 4.556611 3.373394 3.950464 2.694174 2.794729 21 H 6.759771 4.404770 4.326400 4.956474 5.295854 22 O 5.462321 2.986238 3.083355 3.129410 3.309941 23 O 4.956839 3.511344 3.903429 4.051491 4.757640 11 12 13 14 15 11 C 0.000000 12 H 1.087686 0.000000 13 C 1.342878 2.128441 0.000000 14 H 2.127943 2.491271 1.088519 0.000000 15 C 3.329658 3.342491 3.939012 4.381630 0.000000 16 C 3.020251 3.566570 2.778209 3.155380 2.288413 17 C 3.330020 4.002900 3.396515 4.085362 2.288410 18 H 2.936694 2.698815 3.858835 4.331742 1.096934 19 H 3.373408 3.950554 2.694298 2.795041 3.258592 20 H 3.952487 4.767545 3.936061 4.725844 3.258587 21 H 4.404768 4.326327 4.956547 5.295928 1.097682 22 O 3.511381 3.903374 4.051675 4.757840 1.457475 23 O 2.986272 3.083413 3.129481 3.310064 1.457477 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 3.010037 3.010043 0.000000 19 H 1.067354 2.246029 3.917304 0.000000 20 H 2.246030 1.067355 3.917323 2.902045 0.000000 21 H 2.978034 2.978022 1.866644 3.877045 3.877015 22 O 2.261492 1.404575 2.083146 3.322382 2.064862 23 O 1.404575 2.261488 2.083150 2.064865 3.322378 21 22 23 21 H 0.000000 22 O 2.081316 0.000000 23 O 2.081313 2.334404 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): 1.8340334 0.9779417 0.9170121 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 374.6979706095 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000247 0.000000 0.000120 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) = -0.471301489026E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.18D-02 Max=1.04D-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=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001886128 0.000008293 0.000902664 2 6 0.001884977 -0.000008672 0.000901106 3 1 -0.000193703 -0.000035357 0.000181770 4 1 0.000177905 0.000009036 -0.000289801 5 1 -0.000193906 0.000035378 0.000181499 6 1 0.000177860 -0.000009180 -0.000290020 7 6 0.001138403 0.000050353 0.000494200 8 1 0.000039226 -0.000002723 0.000002193 9 6 0.004822217 0.000291582 0.003212599 10 1 0.000727625 0.000022817 0.000495890 11 6 0.001137435 -0.000049891 0.000493387 12 1 0.000039093 0.000002754 0.000002071 13 6 0.004819967 -0.000291387 0.003211126 14 1 0.000727285 -0.000022839 0.000495742 15 6 -0.000776218 -0.000000503 0.000561877 16 6 -0.004930326 0.000011253 -0.003734873 17 6 -0.004930453 -0.000010472 -0.003734845 18 1 0.000151560 0.000000063 -0.000005597 19 1 -0.000448713 -0.000001240 -0.000346116 20 1 -0.000448613 0.000001333 -0.000345982 21 1 -0.000114307 -0.000000173 0.000262558 22 8 -0.002847869 -0.000033014 -0.001326774 23 8 -0.002845576 0.000032591 -0.001324672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930453 RMS 0.001610399 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915767 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64101 # 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 2.165482 0.772037 -0.549565 2 6 0 2.165785 -0.771601 -0.549668 3 1 0 1.896139 1.144801 -1.557755 4 1 0 3.204734 1.128953 -0.375218 5 1 0 1.896869 -1.144331 -1.557983 6 1 0 3.205130 -1.128133 -0.375073 7 6 0 0.661220 0.730627 1.449970 8 1 0 0.080169 1.226672 2.224195 9 6 0 1.289190 1.418999 0.483317 10 1 0 1.223632 2.503537 0.416820 11 6 0 0.661332 -0.731107 1.449728 12 1 0 0.080298 -1.227498 2.223743 13 6 0 1.289482 -1.419058 0.482893 14 1 0 1.224103 -2.503583 0.416022 15 6 0 -2.398452 -0.000293 0.343326 16 6 0 -0.840006 -0.672557 -1.191746 17 6 0 -0.840179 0.673099 -1.191423 18 1 0 -2.180829 -0.000539 1.418473 19 1 0 -0.327658 -1.450536 -1.712713 20 1 0 -0.328058 1.451462 -1.712043 21 1 0 -3.458213 -0.000343 0.057270 22 8 0 -1.763616 1.167090 -0.255521 23 8 0 -1.763351 -1.167229 -0.256114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543638 0.000000 3 H 1.108127 2.182096 0.000000 4 H 1.112579 2.173005 1.763821 0.000000 5 H 2.182092 1.108126 2.289131 2.877023 0.000000 6 H 2.173007 1.112581 2.877224 2.257085 1.763827 7 C 2.502531 2.918725 3.277648 3.155858 3.753675 8 H 3.499852 4.004647 4.196141 4.065637 4.819431 9 C 1.501098 2.575695 2.146986 2.119085 3.332693 10 H 2.195239 3.542355 2.489454 2.538026 4.202384 11 C 2.918746 2.502519 3.753496 3.641311 3.277747 12 H 4.004668 3.499844 4.819213 4.697825 4.196224 13 C 2.575702 1.501096 3.332514 3.301046 2.146990 14 H 3.542349 2.195241 4.202158 4.212396 2.489352 15 C 4.714153 4.714299 4.834135 5.760833 4.834623 16 C 3.395909 3.075199 3.305032 4.502452 2.801282 17 C 3.075023 3.396296 2.800739 4.151544 3.305881 18 H 4.833266 4.833339 5.176042 5.787691 5.176405 19 H 3.536734 2.833881 3.421266 4.573888 2.250827 20 H 2.833851 3.537284 2.250533 3.791007 3.422305 21 H 5.708832 5.708990 5.708656 6.771796 5.709173 22 O 3.959841 4.391496 3.884600 4.969938 4.520865 23 O 4.391195 3.959900 4.520135 5.474350 3.884919 6 7 8 9 10 6 H 0.000000 7 C 3.641050 0.000000 8 H 4.697518 1.087706 0.000000 9 C 3.300840 1.342617 2.128233 0.000000 10 H 4.212180 2.127656 2.490883 1.088551 0.000000 11 C 3.155699 1.461734 2.184135 2.439490 3.441802 12 H 4.065500 2.184135 2.454170 3.390347 4.300327 13 C 2.119068 2.439487 3.390347 2.838057 3.923704 14 H 2.538141 3.441801 4.300334 3.923699 5.007120 15 C 5.760925 3.334741 3.344648 3.953820 4.403869 16 C 4.151822 3.346829 4.015276 3.422560 4.115053 17 C 4.502820 3.038827 3.580493 2.809864 3.193159 18 H 5.787644 2.934764 2.695801 3.864018 4.343278 19 H 3.791281 3.967105 4.778390 3.958659 4.751432 20 H 4.574409 3.390664 3.963729 2.726931 2.836664 21 H 6.771925 4.409497 4.326809 4.973318 5.321501 22 O 5.474557 2.996503 3.090644 3.151026 3.340925 23 O 4.970059 3.520103 3.909125 4.068580 4.780108 11 12 13 14 15 11 C 0.000000 12 H 1.087706 0.000000 13 C 1.342617 2.128234 0.000000 14 H 2.127658 2.490891 1.088550 0.000000 15 C 3.334740 3.344578 3.953888 4.403936 0.000000 16 C 3.038885 3.580570 2.810053 3.193450 2.288480 17 C 3.346940 4.015334 3.422851 4.115392 2.288477 18 H 2.934720 2.695660 3.864009 4.343236 1.096951 19 H 3.390680 3.963819 2.727053 2.836967 3.258634 20 H 3.967278 4.778493 3.959048 4.751868 3.258629 21 H 4.409491 4.326728 4.973381 5.321560 1.097690 22 O 3.520141 3.909069 4.068762 4.780301 1.457538 23 O 2.996529 3.090690 3.151085 3.341032 1.457539 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 3.010425 3.010430 0.000000 19 H 1.067314 2.245941 3.916767 0.000000 20 H 2.245942 1.067315 3.916784 2.901999 0.000000 21 H 2.977738 2.977728 1.866705 3.877664 3.877638 22 O 2.261387 1.404520 2.083190 3.322251 2.064740 23 O 1.404519 2.261384 2.083193 2.064742 3.322249 21 22 23 21 H 0.000000 22 O 2.081442 0.000000 23 O 2.081439 2.334319 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): 1.8289832 0.9704365 0.9114573 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 374.1958490021 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000267 0.000000 0.000143 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) = -0.481339642666E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.18D-02 Max=1.04D-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=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788352 0.000007876 0.000858195 2 6 0.001787326 -0.000008221 0.000856856 3 1 -0.000144831 -0.000029993 0.000166729 4 1 0.000160629 0.000007896 -0.000233866 5 1 -0.000145015 0.000030016 0.000166502 6 1 0.000160581 -0.000008027 -0.000234063 7 6 0.001200220 0.000038833 0.000518099 8 1 0.000057401 -0.000001936 0.000012878 9 6 0.004241290 0.000205663 0.002784273 10 1 0.000626740 0.000009118 0.000425473 11 6 0.001199359 -0.000038405 0.000517396 12 1 0.000057282 0.000001966 0.000012774 13 6 0.004239320 -0.000205520 0.002783013 14 1 0.000626437 -0.000009145 0.000425343 15 6 -0.000704895 -0.000000452 0.000525039 16 6 -0.004414679 0.000007542 -0.003255801 17 6 -0.004414786 -0.000006877 -0.003255755 18 1 0.000155991 0.000000061 -0.000012627 19 1 -0.000413027 -0.000000395 -0.000314167 20 1 -0.000412950 0.000000479 -0.000314063 21 1 -0.000103381 -0.000000160 0.000259488 22 8 -0.002774705 -0.000026199 -0.001346747 23 8 -0.002772660 0.000025879 -0.001344970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414786 RMS 0.001448852 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89885 # 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 2.171129 0.772003 -0.546799 2 6 0 2.171429 -0.771568 -0.546906 3 1 0 1.891100 1.144005 -1.552556 4 1 0 3.211721 1.129520 -0.383153 5 1 0 1.891823 -1.143535 -1.552792 6 1 0 3.212116 -1.128704 -0.383014 7 6 0 0.665176 0.730679 1.451778 8 1 0 0.082643 1.226627 2.224971 9 6 0 1.302204 1.419545 0.491736 10 1 0 1.246121 2.505029 0.431929 11 6 0 0.665285 -0.731159 1.451533 12 1 0 0.082767 -1.227453 2.224516 13 6 0 1.302490 -1.419603 0.491307 14 1 0 1.246582 -2.505075 0.431126 15 6 0 -2.400653 -0.000294 0.344985 16 6 0 -0.853639 -0.672522 -1.201730 17 6 0 -0.853812 0.673066 -1.201407 18 1 0 -2.174623 -0.000537 1.418428 19 1 0 -0.342857 -1.450497 -1.724172 20 1 0 -0.343255 1.451426 -1.723497 21 1 0 -3.462593 -0.000349 0.067139 22 8 0 -1.770324 1.167057 -0.258813 23 8 0 -1.770054 -1.167197 -0.259402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543571 0.000000 3 H 1.108309 2.181591 0.000000 4 H 1.112398 2.173283 1.764016 0.000000 5 H 2.181586 1.108307 2.287540 2.876971 0.000000 6 H 2.173285 1.112401 2.877172 2.258224 1.764021 7 C 2.502781 2.918953 3.271047 3.164007 3.747637 8 H 3.500167 4.004887 4.188921 4.074663 4.812723 9 C 1.500965 2.575909 2.145192 2.120331 3.331234 10 H 2.194750 3.542655 2.491297 2.533766 4.203340 11 C 2.918972 2.502771 3.747454 3.648635 3.271150 12 H 4.004905 3.500160 4.812499 4.705912 4.189007 13 C 2.575915 1.500964 3.331055 3.302707 2.145197 14 H 3.542650 2.194752 4.203116 4.211306 2.491196 15 C 4.721537 4.721681 4.830034 5.771084 4.830518 16 C 3.415378 3.096714 3.310052 4.521568 2.807607 17 C 3.096542 3.415762 2.807068 4.172104 3.310895 18 H 4.831615 4.831687 5.163993 5.790978 5.164357 19 H 3.556099 2.858065 3.428040 4.592368 2.262166 20 H 2.858035 3.556643 2.261874 3.812874 3.429072 21 H 5.719464 5.719618 5.709202 6.784234 5.709713 22 O 3.971656 4.402122 3.883340 4.983738 4.519351 23 O 4.401820 3.971709 4.518623 5.487104 3.883653 6 7 8 9 10 6 H 0.000000 7 C 3.648379 0.000000 8 H 4.705611 1.087721 0.000000 9 C 3.302503 1.342394 2.128063 0.000000 10 H 4.211091 2.127418 2.490581 1.088576 0.000000 11 C 3.163851 1.461838 2.184171 2.439755 3.442365 12 H 4.074529 2.184172 2.454080 3.390597 4.300952 13 C 2.120314 2.439751 3.390598 2.839148 3.925487 14 H 2.533879 3.442364 4.300958 3.925482 5.010105 15 C 5.771175 3.340452 3.347602 3.968454 4.425287 16 C 4.172380 3.364057 4.028111 3.448511 4.144233 17 C 4.521937 3.057783 3.594920 2.841191 3.230108 18 H 5.790933 2.932618 2.692897 3.868296 4.353451 19 H 3.813146 3.982502 4.789966 3.981660 4.777009 20 H 4.592889 3.408634 3.977729 2.759676 2.877857 21 H 6.784361 4.414760 4.327864 4.989956 5.346212 22 O 5.487317 3.008024 3.099390 3.172932 3.371384 23 O 4.983852 3.529932 3.915992 4.085855 4.802135 11 12 13 14 15 11 C 0.000000 12 H 1.087721 0.000000 13 C 1.342393 2.128064 0.000000 14 H 2.127421 2.490588 1.088576 0.000000 15 C 3.340447 3.347526 3.968515 4.425344 0.000000 16 C 3.057838 3.594992 2.841372 3.230386 2.288552 17 C 3.364164 4.028164 3.448795 4.144563 2.288550 18 H 2.932572 2.692752 3.868283 4.353403 1.096982 19 H 3.408651 3.977818 2.759795 2.878152 3.258684 20 H 3.982668 4.790062 3.982040 4.777435 3.258680 21 H 4.414748 4.327775 4.990011 5.346257 1.097686 22 O 3.529971 3.915935 4.086034 4.802321 1.457600 23 O 3.008040 3.099424 3.172979 3.371474 1.457601 16 17 18 19 20 16 C 0.000000 17 C 1.345589 0.000000 18 H 3.010281 3.010286 0.000000 19 H 1.067281 2.245858 3.915825 0.000000 20 H 2.245860 1.067281 3.915839 2.901923 0.000000 21 H 2.978000 2.977991 1.866775 3.878720 3.878697 22 O 2.261295 1.404459 2.083236 3.322127 2.064628 23 O 1.404458 2.261292 2.083239 2.064630 3.322125 21 22 23 21 H 0.000000 22 O 2.081552 0.000000 23 O 2.081550 2.334254 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): 1.8241171 0.9627930 0.9057516 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 373.6878262445 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 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) = -0.490316412918E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.64D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.001690473 0.000007348 0.000814953 2 6 0.001689561 -0.000007659 0.000813815 3 1 -0.000102045 -0.000025167 0.000151100 4 1 0.000146186 0.000006796 -0.000184149 5 1 -0.000102208 0.000025191 0.000150912 6 1 0.000146135 -0.000006913 -0.000184321 7 6 0.001246317 0.000029615 0.000541474 8 1 0.000072066 -0.000001509 0.000022353 9 6 0.003715287 0.000142898 0.002399354 10 1 0.000534833 0.000000284 0.000360858 11 6 0.001245551 -0.000029228 0.000540871 12 1 0.000071962 0.000001538 0.000022264 13 6 0.003713559 -0.000142794 0.002398272 14 1 0.000534564 -0.000000313 0.000360742 15 6 -0.000641809 -0.000000404 0.000485120 16 6 -0.003950789 0.000005098 -0.002839084 17 6 -0.003950896 -0.000004530 -0.002839041 18 1 0.000156616 0.000000058 -0.000019817 19 1 -0.000377578 0.000000234 -0.000282691 20 1 -0.000377525 -0.000000159 -0.000282615 21 1 -0.000092005 -0.000000147 0.000253265 22 8 -0.002685028 -0.000020817 -0.001342560 23 8 -0.002683227 0.000020579 -0.001341076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950896 RMS 0.001304595 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15670 # 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 2.177091 0.771972 -0.543869 2 6 0 2.177388 -0.771538 -0.543980 3 1 0 1.887221 1.143271 -1.547277 4 1 0 3.218801 1.130062 -0.390036 5 1 0 1.887938 -1.142800 -1.547521 6 1 0 3.219194 -1.129251 -0.389903 7 6 0 0.669742 0.730717 1.453867 8 1 0 0.085988 1.226587 2.226206 9 6 0 1.314921 1.419962 0.499825 10 1 0 1.267493 2.506202 0.446180 11 6 0 0.669848 -0.731195 1.453620 12 1 0 0.086108 -1.227411 2.225747 13 6 0 1.315201 -1.420019 0.499393 14 1 0 1.267943 -2.506248 0.445372 15 6 0 -2.402896 -0.000296 0.346685 16 6 0 -0.867274 -0.672495 -1.211467 17 6 0 -0.867448 0.673041 -1.211144 18 1 0 -2.167714 -0.000535 1.418206 19 1 0 -0.358329 -1.450448 -1.735672 20 1 0 -0.358726 1.451379 -1.734994 21 1 0 -3.467126 -0.000356 0.077806 22 8 0 -1.777548 1.167034 -0.262457 23 8 0 -1.777274 -1.167175 -0.263042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543510 0.000000 3 H 1.108474 2.181123 0.000000 4 H 1.112228 2.173550 1.764224 0.000000 5 H 2.181119 1.108473 2.286072 2.876955 0.000000 6 H 2.173553 1.112231 2.877155 2.259313 1.764229 7 C 2.502950 2.919103 3.264862 3.171302 3.741978 8 H 3.500387 4.005046 4.182171 4.082714 4.806457 9 C 1.500842 2.576053 2.143527 2.121474 3.329823 10 H 2.194338 3.542867 2.493093 2.529945 4.204166 11 C 2.919120 2.502941 3.741792 3.655203 3.264967 12 H 4.005062 3.500380 4.806230 4.713148 4.182260 13 C 2.576059 1.500841 3.329643 3.304193 2.143533 14 H 3.542862 2.194340 4.203944 4.210285 2.492991 15 C 4.729246 4.729387 4.827001 5.781344 4.827482 16 C 3.435161 3.118544 3.316175 4.540921 2.815192 17 C 3.118375 3.435541 2.814658 4.192912 3.317013 18 H 4.829476 4.829548 5.152172 5.793318 5.152535 19 H 3.576018 2.882865 3.435894 4.611467 2.275030 20 H 2.882836 3.576556 2.274740 3.835473 3.436918 21 H 5.730634 5.730784 5.711201 6.796936 5.711705 22 O 3.984274 4.413484 3.883537 4.998114 4.519127 23 O 4.413180 3.984320 4.518400 5.500381 3.883846 6 7 8 9 10 6 H 0.000000 7 C 3.654953 0.000000 8 H 4.712853 1.087733 0.000000 9 C 3.303991 1.342204 2.127924 0.000000 10 H 4.210070 2.127225 2.490354 1.088598 0.000000 11 C 3.171150 1.461913 2.184192 2.439943 3.442798 12 H 4.082583 2.184192 2.453999 3.390777 4.301441 13 C 2.121458 2.439940 3.390778 2.839981 3.926872 14 H 2.530056 3.442797 4.301447 3.926868 5.012450 15 C 5.781435 3.346839 3.351475 3.982806 4.445693 16 C 4.193186 3.381631 4.041388 3.474027 4.172426 17 C 4.541292 3.077103 3.609824 2.871940 3.265758 18 H 5.793275 2.930385 2.690328 3.871690 4.362249 19 H 3.835744 3.998446 4.802126 4.004555 4.801963 20 H 4.611987 3.427235 3.992419 2.792220 2.918006 21 H 6.797061 4.420598 4.329623 5.006334 5.369837 22 O 5.500600 3.020822 3.109623 3.195060 3.401149 23 O 4.998222 3.540855 3.924053 4.103280 4.823619 11 12 13 14 15 11 C 0.000000 12 H 1.087732 0.000000 13 C 1.342203 2.127925 0.000000 14 H 2.127227 2.490360 1.088597 0.000000 15 C 3.346830 3.351392 3.982860 4.445739 0.000000 16 C 3.077155 3.609891 2.872112 3.266025 2.288630 17 C 3.381735 4.041437 3.474305 4.172747 2.288628 18 H 2.930337 2.690179 3.871673 4.362195 1.097026 19 H 3.427252 3.992506 2.792336 2.918292 3.258743 20 H 3.998607 4.802215 4.004928 4.802381 3.258739 21 H 4.420582 4.329526 5.006379 5.369868 1.097672 22 O 3.540896 3.923996 4.103457 4.823799 1.457660 23 O 3.020830 3.109645 3.195096 3.401223 1.457661 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 3.009627 3.009631 0.000000 19 H 1.067252 2.245782 3.914469 0.000000 20 H 2.245783 1.067252 3.914481 2.901827 0.000000 21 H 2.978797 2.978790 1.866854 3.880218 3.880198 22 O 2.261214 1.404393 2.083284 3.322011 2.064528 23 O 1.404393 2.261211 2.083287 2.064531 3.322010 21 22 23 21 H 0.000000 22 O 2.081647 0.000000 23 O 2.081645 2.334209 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): 1.8194198 0.9550255 0.8999021 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 373.1740937511 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000312 0.000000 0.000188 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) = -0.498347383731E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-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 0.001592847 0.000006580 0.000771667 2 6 0.001592049 -0.000006858 0.000770712 3 1 -0.000065452 -0.000020853 0.000135339 4 1 0.000134067 0.000005801 -0.000140875 5 1 -0.000065591 0.000020875 0.000135183 6 1 0.000134018 -0.000005904 -0.000141019 7 6 0.001275076 0.000022083 0.000562402 8 1 0.000083427 -0.000001281 0.000030514 9 6 0.003243394 0.000097780 0.002056981 10 1 0.000452546 -0.000004680 0.000302675 11 6 0.001274397 -0.000021736 0.000561888 12 1 0.000083334 0.000001309 0.000030438 13 6 0.003241869 -0.000097709 0.002056044 14 1 0.000452307 0.000004650 0.000302572 15 6 -0.000587121 -0.000000355 0.000441901 16 6 -0.003534999 0.000003518 -0.002477883 17 6 -0.003535124 -0.000003029 -0.002477866 18 1 0.000153598 0.000000053 -0.000026969 19 1 -0.000343187 0.000000699 -0.000252597 20 1 -0.000343153 -0.000000632 -0.000252542 21 1 -0.000080461 -0.000000132 0.000243949 22 8 -0.002579706 -0.000017012 -0.001316869 23 8 -0.002578135 0.000016833 -0.001315648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535124 RMS 0.001175937 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41454 # 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 2.183359 0.771944 -0.540781 2 6 0 2.183652 -0.771511 -0.540895 3 1 0 1.884550 1.142599 -1.541968 4 1 0 3.225987 1.130571 -0.395815 5 1 0 1.885261 -1.142127 -1.542219 6 1 0 3.226378 -1.129765 -0.395689 7 6 0 0.674930 0.730744 1.456261 8 1 0 0.090215 1.226546 2.227928 9 6 0 1.327297 1.420274 0.507554 10 1 0 1.287625 2.507102 0.459470 11 6 0 0.675034 -0.731221 1.456012 12 1 0 0.090331 -1.227369 2.227466 13 6 0 1.327571 -1.420331 0.507119 14 1 0 1.288064 -2.507148 0.458657 15 6 0 -2.405192 -0.000297 0.348399 16 6 0 -0.880898 -0.672473 -1.220964 17 6 0 -0.881072 0.673021 -1.220641 18 1 0 -2.160197 -0.000533 1.417776 19 1 0 -0.373984 -1.450392 -1.747134 20 1 0 -0.374379 1.451326 -1.746453 21 1 0 -3.471789 -0.000362 0.089170 22 8 0 -1.785265 1.167020 -0.266423 23 8 0 -1.784986 -1.167160 -0.267005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543455 0.000000 3 H 1.108624 2.180694 0.000000 4 H 1.112071 2.173804 1.764444 0.000000 5 H 2.180689 1.108622 2.284726 2.876968 0.000000 6 H 2.173807 1.112074 2.877168 2.260336 1.764449 7 C 2.503044 2.919186 3.259168 3.177726 3.736767 8 H 3.500523 4.005133 4.175979 4.089780 4.800709 9 C 1.500727 2.576142 2.142002 2.122505 3.328482 10 H 2.193995 3.543007 2.494782 2.526579 4.204854 11 C 2.919200 2.503037 3.736578 3.660997 3.259277 12 H 4.005147 3.500517 4.800478 4.719515 4.176070 13 C 2.576147 1.500725 3.328302 3.305507 2.142009 14 H 3.543004 2.193997 4.204635 4.209355 2.494681 15 C 4.737278 4.737416 4.825100 5.791623 4.825578 16 C 3.455236 3.140664 3.323437 4.560520 2.824077 17 C 3.140499 3.455613 2.823547 4.213980 3.324271 18 H 4.826918 4.826989 5.140701 5.794781 5.141064 19 H 3.596396 2.908160 3.444804 4.631115 2.289368 20 H 2.908131 3.596929 2.289080 3.858723 3.445821 21 H 5.742298 5.742445 5.714660 6.809877 5.715159 22 O 3.997666 4.425555 3.885248 5.013055 4.520241 23 O 4.425250 3.997705 4.519515 5.514165 3.885552 6 7 8 9 10 6 H 0.000000 7 C 3.660751 0.000000 8 H 4.719225 1.087741 0.000000 9 C 3.305307 1.342042 2.127813 0.000000 10 H 4.209141 2.127072 2.490192 1.088615 0.000000 11 C 3.177577 1.461965 2.184197 2.440071 3.443123 12 H 4.089652 2.184197 2.453914 3.390898 4.301813 13 C 2.122489 2.440069 3.390898 2.840605 3.927925 14 H 2.526688 3.443123 4.301817 3.927922 5.014251 15 C 5.791714 3.353943 3.356313 3.996853 4.465007 16 C 4.214251 3.399581 4.055144 3.499070 4.199529 17 C 4.560892 3.096818 3.625247 2.902058 3.299980 18 H 5.794740 2.928172 2.688201 3.874249 4.369674 19 H 3.858991 4.014886 4.814830 4.027244 4.826158 20 H 4.631636 3.446399 4.007753 2.824397 2.956859 21 H 6.809999 4.427046 4.332143 5.022398 5.392264 22 O 5.514390 3.034886 3.121339 3.217331 3.430071 23 O 5.013156 3.552868 3.933306 4.120809 4.844472 11 12 13 14 15 11 C 0.000000 12 H 1.087741 0.000000 13 C 1.342042 2.127813 0.000000 14 H 2.127074 2.490198 1.088614 0.000000 15 C 3.353930 3.356223 3.996900 4.465042 0.000000 16 C 3.096865 3.625308 2.902223 3.300235 2.288710 17 C 3.399681 4.055188 3.499341 4.199842 2.288709 18 H 2.928122 2.688048 3.874229 4.369615 1.097083 19 H 3.446416 4.007838 2.824508 2.957135 3.258810 20 H 4.015042 4.814914 4.027610 4.826567 3.258806 21 H 4.427025 4.332038 5.022435 5.392282 1.097647 22 O 3.552910 3.933247 4.120983 4.844647 1.457719 23 O 3.034885 3.121350 3.217356 3.430130 1.457720 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 3.008498 3.008501 0.000000 19 H 1.067227 2.245711 3.912710 0.000000 20 H 2.245712 1.067228 3.912721 2.901718 0.000000 21 H 2.980085 2.980078 1.866941 3.882138 3.882120 22 O 2.261142 1.404326 2.083333 3.321907 2.064442 23 O 1.404326 2.261140 2.083336 2.064444 3.321905 21 22 23 21 H 0.000000 22 O 2.081728 0.000000 23 O 2.081726 2.334180 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): 1.8148777 0.9471527 0.8939206 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 372.6551395903 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 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) = -0.505539057019E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001495550 0.000005577 0.000727523 2 6 0.001494864 -0.000005825 0.000726735 3 1 -0.000035012 -0.000017034 0.000119910 4 1 0.000123732 0.000004934 -0.000104104 5 1 -0.000035126 0.000017054 0.000119782 6 1 0.000123687 -0.000005023 -0.000104218 7 6 0.001285865 0.000015879 0.000578819 8 1 0.000091682 -0.000001154 0.000037242 9 6 0.002824257 0.000065924 0.001756008 10 1 0.000380147 -0.000006792 0.000251296 11 6 0.001285261 -0.000015574 0.000578379 12 1 0.000091599 0.000001179 0.000037178 13 6 0.002822907 -0.000065876 0.001755192 14 1 0.000379935 0.000006763 0.000251203 15 6 -0.000540717 -0.000000313 0.000395596 16 6 -0.003163326 0.000002516 -0.002165537 17 6 -0.003163468 -0.000002091 -0.002165537 18 1 0.000147260 0.000000049 -0.000033804 19 1 -0.000310463 0.000001033 -0.000224496 20 1 -0.000310445 -0.000000973 -0.000224458 21 1 -0.000069102 -0.000000118 0.000231748 22 8 -0.002460221 -0.000014674 -0.001272728 23 8 -0.002458866 0.000014540 -0.001271729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163468 RMS 0.001061135 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67237 # 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 2.189913 0.771918 -0.537546 2 6 0 2.190204 -0.771486 -0.537664 3 1 0 1.883098 1.141988 -1.536674 4 1 0 3.233287 1.131042 -0.400478 5 1 0 1.883804 -1.141515 -1.536932 6 1 0 3.233676 -1.130240 -0.400357 7 6 0 0.680736 0.730762 1.458973 8 1 0 0.095314 1.226500 2.230154 9 6 0 1.339301 1.420502 0.514907 10 1 0 1.306440 2.507778 0.471733 11 6 0 0.680836 -0.731237 1.458722 12 1 0 0.095425 -1.227322 2.229688 13 6 0 1.339570 -1.420559 0.514468 14 1 0 1.306869 -2.507825 0.470915 15 6 0 -2.407559 -0.000298 0.350091 16 6 0 -0.894496 -0.672456 -1.230228 17 6 0 -0.894671 0.673006 -1.229905 18 1 0 -2.152199 -0.000531 1.417109 19 1 0 -0.389740 -1.450331 -1.758491 20 1 0 -0.390135 1.451268 -1.757809 21 1 0 -3.476554 -0.000368 0.101090 22 8 0 -1.793435 1.167011 -0.270674 23 8 0 -1.793152 -1.167152 -0.271253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543405 0.000000 3 H 1.108757 2.180303 0.000000 4 H 1.111930 2.174042 1.764673 0.000000 5 H 2.180299 1.108756 2.283504 2.877004 0.000000 6 H 2.174045 1.111932 2.877204 2.261283 1.764677 7 C 2.503078 2.919213 3.254026 3.183285 3.732056 8 H 3.500593 4.005162 4.170408 4.095878 4.795532 9 C 1.500619 2.576190 2.140623 2.123417 3.327230 10 H 2.193714 3.543092 2.496320 2.523667 4.205405 11 C 2.919225 2.503071 3.731864 3.666022 3.254137 12 H 4.005175 3.500588 4.795298 4.725022 4.170502 13 C 2.576194 1.500618 3.327049 3.306654 2.140630 14 H 3.543089 2.193715 4.205187 4.208535 2.496219 15 C 4.745626 4.745763 4.824359 5.801934 4.824835 16 C 3.475572 3.163040 3.331839 4.580359 2.834261 17 C 3.162879 3.475947 2.833735 4.235302 3.332669 18 H 4.824033 4.824103 5.129699 5.795476 5.130061 19 H 3.617140 2.933830 3.454724 4.651237 2.305094 20 H 2.933803 3.617670 2.304809 3.882535 3.455736 21 H 5.754401 5.754543 5.719538 6.823022 5.720032 22 O 4.011780 4.438292 3.888480 5.028527 4.522698 23 O 4.437986 4.011814 4.521973 5.528426 3.888780 6 7 8 9 10 6 H 0.000000 7 C 3.665780 0.000000 8 H 4.724736 1.087747 0.000000 9 C 3.306456 1.341906 2.127725 0.000000 10 H 4.208321 2.126955 2.490089 1.088629 0.000000 11 C 3.183139 1.461999 2.184188 2.440153 3.443363 12 H 4.095752 2.184189 2.453822 3.390969 4.302085 13 C 2.123401 2.440151 3.390969 2.841061 3.928710 14 H 2.523776 3.443363 4.302089 3.928707 5.015603 15 C 5.802024 3.361790 3.362149 4.010586 4.483195 16 C 4.235571 3.417920 4.069398 3.523609 4.225480 17 C 4.580732 3.116939 3.641213 2.931510 3.332694 18 H 5.795436 2.926100 2.686626 3.876065 4.375789 19 H 3.882799 4.031769 4.828042 4.049642 4.849490 20 H 4.651760 3.466061 4.023683 2.856069 2.994234 21 H 6.823141 4.434124 4.335477 5.038113 5.413428 22 O 5.528656 3.050166 3.134494 3.239666 3.458042 23 O 5.028622 3.565934 3.943718 4.138390 4.864629 11 12 13 14 15 11 C 0.000000 12 H 1.087747 0.000000 13 C 1.341906 2.127725 0.000000 14 H 2.126956 2.490093 1.088629 0.000000 15 C 3.361774 3.362054 4.010628 4.483220 0.000000 16 C 3.116983 3.641269 2.931667 3.332937 2.288791 17 C 3.418017 4.069438 3.523874 4.225785 2.288789 18 H 2.926048 2.686469 3.876041 4.375724 1.097149 19 H 3.466077 4.023765 2.856175 2.994499 3.258881 20 H 4.031920 4.828120 4.050001 4.849892 3.258878 21 H 4.434099 4.335364 5.038142 5.413432 1.097612 22 O 3.565976 3.943658 4.138561 4.864798 1.457775 23 O 3.050157 3.134494 3.239679 3.458085 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 3.006941 3.006944 0.000000 19 H 1.067207 2.245645 3.910578 0.000000 20 H 2.245646 1.067207 3.910587 2.901599 0.000000 21 H 2.981800 2.981795 1.867036 3.884438 3.884422 22 O 2.261078 1.404258 2.083381 3.321813 2.064370 23 O 1.404258 2.261076 2.083384 2.064373 3.321811 21 22 23 21 H 0.000000 22 O 2.081795 0.000000 23 O 2.081794 2.334163 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): 1.8104790 0.9391968 0.8878231 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 372.1317122421 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 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) = -0.511987521497E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001398588 0.000004455 0.000682152 2 6 0.001398011 -0.000004675 0.000681520 3 1 -0.000010527 -0.000013699 0.000105255 4 1 0.000114658 0.000004187 -0.000073694 5 1 -0.000010614 0.000013715 0.000105148 6 1 0.000114617 -0.000004263 -0.000073780 7 6 0.001279013 0.000010835 0.000588870 8 1 0.000097052 -0.000001068 0.000042448 9 6 0.002455790 0.000043867 0.001494754 10 1 0.000317569 -0.000007011 0.000206846 11 6 0.001278465 -0.000010572 0.000588487 12 1 0.000096979 0.000001091 0.000042394 13 6 0.002454594 -0.000043837 0.001494040 14 1 0.000317381 0.000006986 0.000206762 15 6 -0.000502151 -0.000000272 0.000346862 16 6 -0.002831629 0.000001890 -0.001895732 17 6 -0.002831788 -0.000001520 -0.001895757 18 1 0.000138054 0.000000046 -0.000039998 19 1 -0.000279824 0.000001259 -0.000198748 20 1 -0.000279823 -0.000001208 -0.000198728 21 1 -0.000058313 -0.000000106 0.000217013 22 8 -0.002328634 -0.000013522 -0.001213458 23 8 -0.002327467 0.000013421 -0.001212656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831788 RMS 0.000958462 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93022 # 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 2.196729 0.771896 -0.534182 2 6 0 2.197017 -0.771465 -0.534302 3 1 0 1.882832 1.141439 -1.531435 4 1 0 3.240702 1.131471 -0.404054 5 1 0 1.883534 -1.140965 -1.531700 6 1 0 3.241089 -1.130674 -0.403937 7 6 0 0.687135 0.730773 1.462007 8 1 0 0.101250 1.226449 2.232882 9 6 0 1.350918 1.420666 0.521877 10 1 0 1.323922 2.508276 0.482951 11 6 0 0.687234 -0.731247 1.461755 12 1 0 0.101358 -1.227270 2.232413 13 6 0 1.351181 -1.420723 0.521435 14 1 0 1.324340 -2.508323 0.482128 15 6 0 -2.410017 -0.000300 0.351722 16 6 0 -0.908054 -0.672443 -1.239268 17 6 0 -0.908230 0.672995 -1.238945 18 1 0 -2.143879 -0.000528 1.416181 19 1 0 -0.405528 -1.450266 -1.769694 20 1 0 -0.405923 1.451206 -1.769011 21 1 0 -3.481397 -0.000374 0.113395 22 8 0 -1.802009 1.167006 -0.275167 23 8 0 -1.801722 -1.167147 -0.275743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543361 0.000000 3 H 1.108876 2.179951 0.000000 4 H 1.111804 2.174261 1.764908 0.000000 5 H 2.179947 1.108875 2.282403 2.877057 0.000000 6 H 2.174264 1.111806 2.877257 2.262145 1.764911 7 C 2.503065 2.919197 3.249467 3.188016 3.727875 8 H 3.500613 4.005148 4.165495 4.101049 4.790956 9 C 1.500519 2.576206 2.139391 2.124209 3.326080 10 H 2.193483 3.543134 2.497675 2.521194 4.205823 11 C 2.919208 2.503059 3.727680 3.670308 3.249581 12 H 4.005158 3.500608 4.790719 4.729704 4.165591 13 C 2.576209 1.500518 3.325899 3.307645 2.139399 14 H 3.543132 2.193484 4.205605 4.207834 2.497573 15 C 4.754284 4.754418 4.824770 5.812291 4.825244 16 C 3.496132 3.185631 3.341344 4.600420 2.845698 17 C 3.185474 3.496505 2.845175 4.256863 3.342171 18 H 4.820937 4.821007 5.119271 5.795549 5.119634 19 H 3.638163 2.959764 3.465587 4.671759 2.322092 20 H 2.959740 3.638690 2.321810 3.906816 3.466595 21 H 5.766877 5.767016 5.725745 6.836332 5.726235 22 O 4.026550 4.451632 3.893189 5.044483 4.526459 23 O 4.451324 4.026578 4.525734 5.543117 3.893485 6 7 8 9 10 6 H 0.000000 7 C 3.670069 0.000000 8 H 4.729422 1.087752 0.000000 9 C 3.307448 1.341791 2.127658 0.000000 10 H 4.207619 2.126868 2.490033 1.088642 0.000000 11 C 3.187871 1.462020 2.184168 2.440200 3.443536 12 H 4.100925 2.184168 2.453719 3.391002 4.302277 13 C 2.124193 2.440198 3.391002 2.841388 3.929282 14 H 2.521301 3.443535 4.302280 3.929280 5.016600 15 C 5.812380 3.370394 3.368997 4.024019 4.500275 16 C 4.257129 3.436645 4.084154 3.547632 4.250262 17 C 4.600795 3.137463 3.657724 2.960280 3.363880 18 H 5.795510 2.924302 2.685718 3.877264 4.380715 19 H 3.907077 4.049041 4.841719 4.071689 4.871905 20 H 4.672283 3.486155 4.040159 2.887143 3.030032 21 H 6.836448 4.441845 4.339664 5.053462 5.433322 22 O 5.543352 3.066580 3.149006 3.261989 3.484995 23 O 5.044572 3.579984 3.955226 4.155973 4.884056 11 12 13 14 15 11 C 0.000000 12 H 1.087752 0.000000 13 C 1.341791 2.127658 0.000000 14 H 2.126869 2.490037 1.088641 0.000000 15 C 3.370374 3.368895 4.024054 4.500290 0.000000 16 C 3.137503 3.657775 2.960429 3.364111 2.288868 17 C 3.436740 4.084189 3.547891 4.250559 2.288867 18 H 2.924248 2.685557 3.877237 4.380643 1.097224 19 H 3.486169 4.040238 2.887242 3.030285 3.258955 20 H 4.049190 4.841793 4.072042 4.872300 3.258952 21 H 4.441816 4.339544 5.053483 5.433312 1.097568 22 O 3.580027 3.955164 4.156142 4.884219 1.457829 23 O 3.066563 3.148996 3.261991 3.485023 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 3.005019 3.005022 0.000000 19 H 1.067190 2.245583 3.908120 0.000000 20 H 2.245584 1.067190 3.908129 2.901472 0.000000 21 H 2.983868 2.983863 1.867138 3.887053 3.887039 22 O 2.261021 1.404192 2.083427 3.321729 2.064314 23 O 1.404192 2.261019 2.083429 2.064317 3.321728 21 22 23 21 H 0.000000 22 O 2.081850 0.000000 23 O 2.081849 2.334153 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): 1.8062135 0.9311819 0.8816281 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 371.6047351071 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 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) = -0.517777655725E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001302060 0.000003342 0.000635582 2 6 0.001301591 -0.000003535 0.000635089 3 1 0.000008379 -0.000010871 0.000091732 4 1 0.000106392 0.000003533 -0.000049316 5 1 0.000008318 0.000010880 0.000091645 6 1 0.000106359 -0.000003597 -0.000049373 7 6 0.001255667 0.000006861 0.000591223 8 1 0.000099803 -0.000001001 0.000046098 9 6 0.002135079 0.000028914 0.001270898 10 1 0.000264429 -0.000006165 0.000169178 11 6 0.001255169 -0.000006639 0.000590888 12 1 0.000099733 0.000001021 0.000046050 13 6 0.002134013 -0.000028895 0.001270269 14 1 0.000264261 0.000006142 0.000169100 15 6 -0.000470700 -0.000000235 0.000296704 16 6 -0.002535805 0.000001498 -0.001662650 17 6 -0.002535975 -0.000001173 -0.001662691 18 1 0.000126551 0.000000043 -0.000045223 19 1 -0.000251523 0.000001400 -0.000175510 20 1 -0.000251534 -0.000001355 -0.000175501 21 1 -0.000048456 -0.000000093 0.000200214 22 8 -0.002187408 -0.000013210 -0.001142527 23 8 -0.002186406 0.000013134 -0.001141880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535975 RMS 0.000866277 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863526 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18806 # 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 2.203774 0.771876 -0.530711 2 6 0 2.204060 -0.771446 -0.530833 3 1 0 1.883677 1.140947 -1.526283 4 1 0 3.248225 1.131857 -0.406612 5 1 0 1.884375 -1.140473 -1.526553 6 1 0 3.248610 -1.131063 -0.406498 7 6 0 0.694091 0.730779 1.465354 8 1 0 0.107972 1.226393 2.236095 9 6 0 1.362152 1.420780 0.528477 10 1 0 1.340111 2.508637 0.493150 11 6 0 0.694187 -0.731252 1.465100 12 1 0 0.108074 -1.227212 2.235623 13 6 0 1.362408 -1.420837 0.528031 14 1 0 1.340518 -2.508684 0.492321 15 6 0 -2.412591 -0.000301 0.353251 16 6 0 -0.921563 -0.672433 -1.248096 17 6 0 -0.921740 0.672986 -1.247774 18 1 0 -2.135415 -0.000526 1.414973 19 1 0 -0.421296 -1.450198 -1.780711 20 1 0 -0.421692 1.451141 -1.780027 21 1 0 -3.486300 -0.000380 0.125897 22 8 0 -1.810927 1.167002 -0.279853 23 8 0 -1.810636 -1.167144 -0.280426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543322 0.000000 3 H 1.108982 2.179636 0.000000 4 H 1.111694 2.174459 1.765145 0.000000 5 H 2.179632 1.108980 2.281420 2.877123 0.000000 6 H 2.174463 1.111697 2.877324 2.262920 1.765149 7 C 2.503019 2.919152 3.245496 3.191978 3.724227 8 H 3.500598 4.005102 4.161240 4.105366 4.786981 9 C 1.500428 2.576200 2.138302 2.124886 3.325039 10 H 2.193295 3.543147 2.498829 2.519126 4.206118 11 C 2.919162 2.503014 3.724028 3.673907 3.245612 12 H 4.005111 3.500594 4.786740 4.733620 4.161339 13 C 2.576203 1.500427 3.324856 3.308491 2.138311 14 H 3.543146 2.193296 4.205900 4.207252 2.498727 15 C 4.763241 4.763374 4.826283 5.822715 4.826756 16 C 3.516873 3.208393 3.351880 4.620680 2.858302 17 C 3.208238 3.517245 2.857782 4.278635 3.352706 18 H 4.817764 4.817833 5.109505 5.795174 5.109870 19 H 3.659386 2.985865 3.477307 4.692605 2.340223 20 H 2.985844 3.659911 2.339943 3.931476 3.478313 21 H 5.779659 5.779795 5.733147 6.849770 5.733634 22 O 4.041891 4.465500 3.899278 5.060862 4.531442 23 O 4.465191 4.041914 4.530717 5.558184 3.899571 6 7 8 9 10 6 H 0.000000 7 C 3.673670 0.000000 8 H 4.733340 1.087755 0.000000 9 C 3.308294 1.341695 2.127607 0.000000 10 H 4.207036 2.126806 2.490015 1.088653 0.000000 11 C 3.191834 1.462031 2.184137 2.440222 3.443658 12 H 4.105242 2.184138 2.453605 3.391006 4.302406 13 C 2.124870 2.440220 3.391006 2.841618 3.929692 14 H 2.519233 3.443658 4.302409 3.929690 5.017321 15 C 5.822803 3.379752 3.376850 4.037184 4.516316 16 C 4.278898 3.455742 4.099398 3.571149 4.273910 17 C 4.621056 3.158372 3.674766 2.988381 3.393581 18 H 5.795136 2.922918 2.685583 3.878009 4.384625 19 H 3.931732 4.066655 4.855821 4.093355 4.893401 20 H 4.693131 3.506621 4.057128 2.917569 3.064242 21 H 6.849883 4.450214 4.344732 5.068456 5.451998 22 O 5.558423 3.084016 3.164758 3.284240 3.510919 23 O 5.060946 3.594930 3.967739 4.173519 4.902753 11 12 13 14 15 11 C 0.000000 12 H 1.087755 0.000000 13 C 1.341695 2.127607 0.000000 14 H 2.126807 2.490018 1.088653 0.000000 15 C 3.379728 3.376742 4.037213 4.516321 0.000000 16 C 3.158407 3.674810 2.988522 3.393800 2.288938 17 C 3.455833 4.099430 3.571402 4.274198 2.288937 18 H 2.922861 2.685418 3.877978 4.384547 1.097306 19 H 3.506632 4.057202 2.917662 3.064483 3.259026 20 H 4.066801 4.855890 4.093703 4.893789 3.259024 21 H 4.450180 4.344604 5.068469 5.451975 1.097516 22 O 3.594972 3.967675 4.173685 4.902910 1.457881 23 O 3.083991 3.164737 3.284232 3.510932 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 3.002804 3.002806 0.000000 19 H 1.067176 2.245525 3.905400 0.000000 20 H 2.245526 1.067176 3.905407 2.901339 0.000000 21 H 2.986200 2.986195 1.867246 3.889907 3.889895 22 O 2.260970 1.404129 2.083470 3.321655 2.064275 23 O 1.404128 2.260968 2.083472 2.064277 3.321654 21 22 23 21 H 0.000000 22 O 2.081895 0.000000 23 O 2.081894 2.334146 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): 1.8020730 0.9231317 0.8753545 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 371.0751986262 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 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) = -0.522983023306E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-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 0.001206265 0.000002358 0.000588163 2 6 0.001205904 -0.000002530 0.000587796 3 1 0.000022227 -0.000008521 0.000079582 4 1 0.000098597 0.000002976 -0.000030455 5 1 0.000022191 0.000008525 0.000079510 6 1 0.000098572 -0.000003027 -0.000030486 7 6 0.001217649 0.000003877 0.000585262 8 1 0.000100236 -0.000000939 0.000048232 9 6 0.001858406 0.000018979 0.001081428 10 1 0.000220053 -0.000004883 0.000137904 11 6 0.001217185 -0.000003691 0.000584961 12 1 0.000100169 0.000000957 0.000048186 13 6 0.001857455 -0.000018971 0.001080871 14 1 0.000219901 0.000004863 0.000137831 15 6 -0.000445340 -0.000000201 0.000246380 16 6 -0.002271860 0.000001240 -0.001461034 17 6 -0.002272035 -0.000000952 -0.001461084 18 1 0.000113390 0.000000040 -0.000049215 19 1 -0.000225665 0.000001473 -0.000154769 20 1 -0.000225682 -0.000001433 -0.000154767 21 1 -0.000039823 -0.000000082 0.000181926 22 8 -0.002039329 -0.000013366 -0.001063372 23 8 -0.002038467 0.000013307 -0.001062850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272035 RMS 0.000783094 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004066889 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44592 # 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 2.211013 0.771858 -0.527156 2 6 0 2.211297 -0.771430 -0.527280 3 1 0 1.885520 1.140511 -1.521237 4 1 0 3.255845 1.132200 -0.408259 5 1 0 1.886218 -1.140036 -1.521512 6 1 0 3.256228 -1.131410 -0.408146 7 6 0 0.701554 0.730780 1.468995 8 1 0 0.115408 1.226332 2.239760 9 6 0 1.373025 1.420859 0.534732 10 1 0 1.355101 2.508895 0.502400 11 6 0 0.701647 -0.731253 1.468739 12 1 0 0.115506 -1.227150 2.239285 13 6 0 1.373276 -1.420916 0.534283 14 1 0 1.355498 -2.508943 0.501566 15 6 0 -2.415309 -0.000302 0.354637 16 6 0 -0.935015 -0.672425 -1.256726 17 6 0 -0.935193 0.672980 -1.256404 18 1 0 -2.126991 -0.000524 1.413475 19 1 0 -0.437009 -1.450128 -1.791525 20 1 0 -0.437407 1.451074 -1.790841 21 1 0 -3.491253 -0.000386 0.138400 22 8 0 -1.820129 1.166998 -0.284681 23 8 0 -1.819834 -1.167140 -0.285252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543288 0.000000 3 H 1.109075 2.179357 0.000000 4 H 1.111600 2.174639 1.765383 0.000000 5 H 2.179353 1.109073 2.280547 2.877198 0.000000 6 H 2.174642 1.111603 2.877401 2.263610 1.765386 7 C 2.502953 2.919088 3.242089 3.195250 3.721091 8 H 3.500561 4.005036 4.157614 4.108918 4.783579 9 C 1.500344 2.576179 2.137348 2.125457 3.324107 10 H 2.193141 3.543140 2.499785 2.517422 4.206305 11 C 2.919097 2.502948 3.720888 3.676888 3.242208 12 H 4.005044 3.500558 4.783334 4.736850 4.157716 13 C 2.576182 1.500343 3.323923 3.309207 2.137357 14 H 3.543139 2.193141 4.206087 4.206783 2.499682 15 C 4.772489 4.772620 4.828818 5.833228 4.829292 16 C 3.537756 3.231280 3.363350 4.641107 2.871955 17 C 3.231129 3.538127 2.871436 4.300585 3.364175 18 H 4.814655 4.814725 5.100465 5.794541 5.100832 19 H 3.680744 3.012055 3.489787 4.713705 2.359332 20 H 3.012037 3.681269 2.359052 3.956428 3.490791 21 H 5.792682 5.792816 5.741579 6.863302 5.742064 22 O 4.057713 4.479816 3.906611 5.077597 4.537528 23 O 4.479505 4.057731 4.536801 5.573563 3.906903 6 7 8 9 10 6 H 0.000000 7 C 3.676653 0.000000 8 H 4.736571 1.087758 0.000000 9 C 3.309010 1.341614 2.127572 0.000000 10 H 4.206566 2.126763 2.490026 1.088664 0.000000 11 C 3.195107 1.462033 2.184099 2.440225 3.443744 12 H 4.108795 2.184099 2.453481 3.390988 4.302487 13 C 2.125440 2.440224 3.390988 2.841774 3.929982 14 H 2.517528 3.443743 4.302490 3.929980 5.017838 15 C 5.833316 3.389854 3.385683 4.050137 4.531434 16 C 4.300846 3.475183 4.115104 3.594191 4.296504 17 C 4.641485 3.179635 3.692306 3.015852 3.421903 18 H 5.794503 2.922081 2.686313 3.878483 4.387734 19 H 3.956681 4.084566 4.870305 4.114640 4.914023 20 H 4.714235 3.527405 4.074538 2.947350 3.096938 21 H 6.863413 4.459229 4.350696 5.083131 5.469565 22 O 5.573807 3.102345 3.181607 3.306375 3.535855 23 O 5.077676 3.610662 3.981150 4.190997 4.920756 11 12 13 14 15 11 C 0.000000 12 H 1.087757 0.000000 13 C 1.341614 2.127572 0.000000 14 H 2.126764 2.490028 1.088664 0.000000 15 C 3.389827 3.385569 4.050160 4.531429 0.000000 16 C 3.179667 3.692344 3.015984 3.422110 2.288997 17 C 3.475272 4.115131 3.594439 4.296785 2.288996 18 H 2.922022 2.686143 3.878449 4.387651 1.097391 19 H 3.527413 4.074607 2.947435 3.097166 3.259092 20 H 4.084710 4.870371 4.114985 4.914404 3.259089 21 H 4.459190 4.350561 5.083136 5.469529 1.097458 22 O 3.610704 3.981083 4.191161 4.920907 1.457928 23 O 3.102313 3.181576 3.306357 3.535853 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 3.000372 3.000374 0.000000 19 H 1.067166 2.245469 3.902489 0.000000 20 H 2.245471 1.067166 3.902496 2.901202 0.000000 21 H 2.988706 2.988702 1.867359 3.892913 3.892902 22 O 2.260923 1.404069 2.083508 3.321589 2.064253 23 O 1.404069 2.260922 2.083509 2.064255 3.321588 21 22 23 21 H 0.000000 22 O 2.081932 0.000000 23 O 2.081931 2.334137 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): 1.7980503 0.9150683 0.8690204 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 370.5440513636 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000409 0.000000 0.000263 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) = -0.527666493037E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111723 0.000001569 0.000540446 2 6 0.001111466 -0.000001721 0.000540191 3 1 0.000031656 -0.000006620 0.000068908 4 1 0.000091066 0.000002488 -0.000016456 5 1 0.000031645 0.000006617 0.000068849 6 1 0.000091051 -0.000002528 -0.000016461 7 6 0.001167230 0.000001763 0.000571136 8 1 0.000098689 -0.000000880 0.000048962 9 6 0.001621375 0.000012499 0.000922745 10 1 0.000183549 -0.000003582 0.000112429 11 6 0.001166796 -0.000001611 0.000570856 12 1 0.000098625 0.000000896 0.000048920 13 6 0.001620517 -0.000012497 0.000922247 14 1 0.000183413 0.000003565 0.000112361 15 6 -0.000424868 -0.000000173 0.000197254 16 6 -0.002036059 0.000001051 -0.001286200 17 6 -0.002036239 -0.000000793 -0.001286260 18 1 0.000099242 0.000000037 -0.000051807 19 1 -0.000202229 0.000001491 -0.000136397 20 1 -0.000202250 -0.000001456 -0.000136400 21 1 -0.000032587 -0.000000071 0.000162770 22 8 -0.001887278 -0.000013670 -0.000979257 23 8 -0.001886536 0.000013626 -0.000978835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036239 RMS 0.000707632 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004355918 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70378 # 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 2.218410 0.771843 -0.523541 2 6 0 2.218693 -0.771415 -0.523667 3 1 0 1.888228 1.140125 -1.516304 4 1 0 3.263546 1.132505 -0.409125 5 1 0 1.888926 -1.139651 -1.516584 6 1 0 3.263929 -1.131717 -0.409011 7 6 0 0.709468 0.730780 1.472903 8 1 0 0.123481 1.226266 2.243833 9 6 0 1.383578 1.420911 0.540680 10 1 0 1.369030 2.509079 0.510803 11 6 0 0.709558 -0.731251 1.472645 12 1 0 0.123573 -1.227083 2.243354 13 6 0 1.383823 -1.420968 0.540228 14 1 0 1.369416 -2.509127 0.509964 15 6 0 -2.418201 -0.000303 0.355842 16 6 0 -0.948411 -0.672419 -1.265175 17 6 0 -0.948590 0.672976 -1.264853 18 1 0 -2.118791 -0.000521 1.411688 19 1 0 -0.452650 -1.450057 -1.802137 20 1 0 -0.453050 1.451005 -1.801453 21 1 0 -3.496255 -0.000392 0.150713 22 8 0 -1.829552 1.166991 -0.289603 23 8 0 -1.829254 -1.167133 -0.290173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543258 0.000000 3 H 1.109157 2.179110 0.000000 4 H 1.111520 2.174799 1.765617 0.000000 5 H 2.179106 1.109156 2.279776 2.877280 0.000000 6 H 2.174803 1.111522 2.877484 2.264222 1.765620 7 C 2.502876 2.919014 3.239198 3.197926 3.718422 8 H 3.500513 4.004960 4.154562 4.111811 4.780700 9 C 1.500267 2.576149 2.136515 2.125932 3.323280 10 H 2.193013 3.543120 2.500553 2.516032 4.206402 11 C 2.919022 2.502871 3.718216 3.679334 3.239319 12 H 4.004967 3.500510 4.780451 4.739486 4.154665 13 C 2.576152 1.500267 3.323093 3.309812 2.136526 14 H 3.543118 2.193013 4.206182 4.206416 2.500450 15 C 4.782018 4.782148 4.832271 5.843859 4.832746 16 C 3.558745 3.254256 3.375633 4.661669 2.886519 17 C 3.254107 3.559116 2.885999 4.322676 3.376460 18 H 4.811754 4.811823 5.092191 5.793847 5.092561 19 H 3.702190 3.038274 3.502920 4.735000 2.379258 20 H 3.038259 3.702715 2.378978 3.981596 3.503926 21 H 5.805891 5.806022 5.750859 6.876903 5.751344 22 O 4.073925 4.494496 3.915023 5.094617 4.544574 23 O 4.494182 4.073940 4.543843 5.589195 3.915315 6 7 8 9 10 6 H 0.000000 7 C 3.679099 0.000000 8 H 4.739207 1.087759 0.000000 9 C 3.309614 1.341546 2.127548 0.000000 10 H 4.206197 2.126736 2.490059 1.088675 0.000000 11 C 3.197783 1.462031 2.184053 2.440218 3.443803 12 H 4.111687 2.184054 2.453348 3.390955 4.302534 13 C 2.125916 2.440216 3.390955 2.841879 3.930185 14 H 2.516139 3.443803 4.302536 3.930183 5.018206 15 C 5.843946 3.400680 3.395457 4.062947 4.545781 16 C 4.322936 3.494939 4.131234 3.616810 4.318166 17 C 4.662049 3.201220 3.710303 3.042756 3.448999 18 H 5.793809 2.921917 2.687984 3.878880 4.390282 19 H 3.981846 4.102738 4.885131 4.135575 4.933859 20 H 4.735534 3.548462 4.092339 2.976524 3.128262 21 H 6.877011 4.468882 4.357560 5.097543 5.486174 22 O 5.589442 3.121431 3.199398 3.328370 3.559884 23 O 5.094692 3.627067 3.995337 4.208393 4.938129 11 12 13 14 15 11 C 0.000000 12 H 1.087759 0.000000 13 C 1.341546 2.127548 0.000000 14 H 2.126737 2.490061 1.088675 0.000000 15 C 3.400648 3.395336 4.062964 4.545766 0.000000 16 C 3.201247 3.710334 3.042881 3.449194 2.289044 17 C 3.495026 4.131256 3.617053 4.318438 2.289043 18 H 2.921855 2.687809 3.878842 4.390193 1.097477 19 H 3.548465 4.092402 2.976601 3.128476 3.259149 20 H 4.102879 4.885193 4.135916 4.934235 3.259147 21 H 4.468839 4.357416 5.097541 5.486125 1.097396 22 O 3.627109 3.995267 4.208555 4.938274 1.457973 23 O 3.121391 3.199357 3.328342 3.559867 1.457974 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.997804 2.997806 0.000000 19 H 1.067159 2.245418 3.899468 0.000000 20 H 2.245419 1.067159 3.899474 2.901062 0.000000 21 H 2.991299 2.991295 1.867476 3.895983 3.895973 22 O 2.260880 1.404015 2.083540 3.321530 2.064246 23 O 1.404014 2.260879 2.083542 2.064248 3.321529 21 22 23 21 H 0.000000 22 O 2.081961 0.000000 23 O 2.081960 2.334125 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): 1.7941395 0.9070101 0.8626417 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 370.0121232251 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 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) = -0.531881451864E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019126 0.000001000 0.000493103 2 6 0.001018970 -0.000001135 0.000492950 3 1 0.000037383 -0.000005121 0.000059692 4 1 0.000083703 0.000002065 -0.000006566 5 1 0.000037396 0.000005110 0.000059643 6 1 0.000083698 -0.000002091 -0.000006547 7 6 0.001106946 0.000000386 0.000549655 8 1 0.000095522 -0.000000823 0.000048472 9 6 0.001419152 0.000008319 0.000790836 10 1 0.000153887 -0.000002482 0.000092025 11 6 0.001106533 -0.000000263 0.000549392 12 1 0.000095457 0.000000836 0.000048430 13 6 0.001418376 -0.000008323 0.000790387 14 1 0.000153763 0.000002467 0.000091960 15 6 -0.000407962 -0.000000145 0.000150617 16 6 -0.001824944 0.000000906 -0.001134092 17 6 -0.001825119 -0.000000674 -0.001134152 18 1 0.000084759 0.000000034 -0.000052955 19 1 -0.000181111 0.000001475 -0.000120205 20 1 -0.000181136 -0.000001444 -0.000120211 21 1 -0.000026800 -0.000000062 0.000143391 22 8 -0.001734121 -0.000013876 -0.000893084 23 8 -0.001733477 0.000013840 -0.000892741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825119 RMS 0.000638840 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 = 0.004677776 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96165 # 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 2.225931 0.771829 -0.519890 2 6 0 2.226212 -0.771402 -0.520017 3 1 0 1.891652 1.139783 -1.511485 4 1 0 3.271314 1.132774 -0.409351 5 1 0 1.892353 -1.139311 -1.511768 6 1 0 3.271696 -1.131988 -0.409234 7 6 0 0.717775 0.730777 1.477047 8 1 0 0.132105 1.226196 2.248262 9 6 0 1.393860 1.420945 0.546366 10 1 0 1.382057 2.509210 0.518484 11 6 0 0.717861 -0.731247 1.476787 12 1 0 0.132192 -1.227012 2.247780 13 6 0 1.394099 -1.421002 0.545911 14 1 0 1.382432 -2.509258 0.517639 15 6 0 -2.421297 -0.000304 0.356836 16 6 0 -0.961755 -0.672415 -1.273463 17 6 0 -0.961936 0.672974 -1.273141 18 1 0 -2.110984 -0.000519 1.409619 19 1 0 -0.468215 -1.449985 -1.812557 20 1 0 -0.468618 1.450935 -1.811873 21 1 0 -3.501313 -0.000398 0.162662 22 8 0 -1.839140 1.166982 -0.294578 23 8 0 -1.838838 -1.167124 -0.295146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543232 0.000000 3 H 1.109231 2.178892 0.000000 4 H 1.111452 2.174942 1.765847 0.000000 5 H 2.178888 1.109229 2.279094 2.877365 0.000000 6 H 2.174946 1.111454 2.877573 2.264763 1.765849 7 C 2.502794 2.918937 3.236758 3.200103 3.716165 8 H 3.500460 4.004879 4.152008 4.114154 4.778276 9 C 1.500198 2.576115 2.135790 2.126328 3.322547 10 H 2.192906 3.543092 2.501158 2.514904 4.206427 11 C 2.918944 2.502791 3.715954 3.681333 3.236883 12 H 4.004885 3.500457 4.778022 4.741626 4.152115 13 C 2.576118 1.500198 3.322357 3.310322 2.135802 14 H 3.543091 2.192906 4.206204 4.206137 2.501054 15 C 4.791823 4.791953 4.836524 5.854633 4.837003 16 C 3.579812 3.277288 3.388606 4.682336 2.901846 17 C 3.277141 3.580183 2.901325 4.344876 3.389437 18 H 4.809195 4.809264 5.084706 5.793283 5.085081 19 H 3.723690 3.064486 3.516606 4.756438 2.399849 20 H 3.064473 3.724216 2.399567 4.006917 3.517615 21 H 5.819238 5.819368 5.760804 6.890555 5.761291 22 O 4.090441 4.509462 3.924336 5.111856 4.552425 23 O 4.509146 4.090452 4.551688 5.605018 3.924631 6 7 8 9 10 6 H 0.000000 7 C 3.681096 0.000000 8 H 4.741345 1.087760 0.000000 9 C 3.310122 1.341488 2.127534 0.000000 10 H 4.205915 2.126720 2.490107 1.088686 0.000000 11 C 3.199959 1.462024 2.184003 2.440202 3.443844 12 H 4.114030 2.184003 2.453208 3.390912 4.302554 13 C 2.126311 2.440201 3.390912 2.841946 3.930326 14 H 2.515012 3.443844 4.302556 3.930324 5.018468 15 C 5.854720 3.412203 3.406121 4.075696 4.559528 16 C 4.345136 3.514978 4.147746 3.639073 4.339039 17 C 4.682719 3.223090 3.728708 3.069176 3.475052 18 H 5.793245 2.922536 2.690651 3.879393 4.392515 19 H 4.007165 4.121139 4.900263 4.156209 4.953027 20 H 4.756978 3.569756 4.110484 3.005165 3.158403 21 H 6.890661 4.479166 4.365317 5.111767 5.502003 22 O 5.605270 3.141137 3.217973 3.350219 3.583120 23 O 5.111928 3.644031 4.010178 4.225704 4.954956 11 12 13 14 15 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.341488 2.127534 0.000000 14 H 2.126721 2.490109 1.088686 0.000000 15 C 3.412167 3.405993 4.075707 4.559502 0.000000 16 C 3.223111 3.728732 3.069292 3.475234 2.289076 17 C 3.515062 4.147764 3.639311 4.339303 2.289075 18 H 2.922472 2.690471 3.879352 4.392420 1.097564 19 H 3.569754 4.110540 3.005233 3.158602 3.259197 20 H 4.121279 4.900322 4.156547 4.953397 3.259196 21 H 4.479118 4.365164 5.111757 5.501941 1.097332 22 O 3.644073 4.010105 4.225863 4.955095 1.458015 23 O 3.141090 3.217921 3.350181 3.583088 1.458015 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.995179 2.995180 0.000000 19 H 1.067155 2.245369 3.896415 0.000000 20 H 2.245370 1.067155 3.896421 2.900920 0.000000 21 H 2.993896 2.993893 1.867597 3.899035 3.899026 22 O 2.260840 1.403965 2.083566 3.321477 2.064254 23 O 1.403964 2.260839 2.083567 2.064256 3.321476 21 22 23 21 H 0.000000 22 O 2.081986 0.000000 23 O 2.081985 2.334107 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): 1.7903351 0.8989719 0.8562316 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 369.4800884558 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000426 0.000000 0.000267 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) = -0.535673357866E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000929253 0.000000627 0.000446837 2 6 0.000929197 -0.000000745 0.000446777 3 1 0.000040145 -0.000003966 0.000051823 4 1 0.000076505 0.000001699 -0.000000001 5 1 0.000040181 0.000003946 0.000051781 6 1 0.000076511 -0.000001715 0.000000041 7 6 0.001039405 -0.000000432 0.000522105 8 1 0.000091094 -0.000000765 0.000046980 9 6 0.001246746 0.000005639 0.000681563 10 1 0.000129978 -0.000001656 0.000075888 11 6 0.001039004 0.000000530 0.000521851 12 1 0.000091029 0.000000775 0.000046939 13 6 0.001246040 -0.000005648 0.000681155 14 1 0.000129863 0.000001643 0.000075827 15 6 -0.000393278 -0.000000122 0.000107648 16 6 -0.001635436 0.000000770 -0.001001199 17 6 -0.001635602 -0.000000562 -0.001001256 18 1 0.000070528 0.000000032 -0.000052731 19 1 -0.000162139 0.000001438 -0.000105957 20 1 -0.000162165 -0.000001411 -0.000105965 21 1 -0.000022385 -0.000000054 0.000124381 22 8 -0.001582518 -0.000013832 -0.000807384 23 8 -0.001581959 0.000013806 -0.000807105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635602 RMS 0.000575887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004982527 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21952 # 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 2.233543 0.771817 -0.516221 2 6 0 2.233825 -0.771391 -0.516348 3 1 0 1.895647 1.139481 -1.506772 4 1 0 3.279131 1.133014 -0.409078 5 1 0 1.896353 -1.139011 -1.507058 6 1 0 3.279514 -1.132228 -0.408956 7 6 0 0.726418 0.730773 1.481394 8 1 0 0.141199 1.226123 2.252995 9 6 0 1.403926 1.420965 0.551838 10 1 0 1.394352 2.509304 0.525573 11 6 0 0.726501 -0.731242 1.481131 12 1 0 0.141278 -1.226938 2.252508 13 6 0 1.404160 -1.421023 0.551379 14 1 0 1.394716 -2.509352 0.524721 15 6 0 -2.424624 -0.000305 0.357593 16 6 0 -0.975056 -0.672412 -1.281608 17 6 0 -0.975238 0.672972 -1.281287 18 1 0 -2.103717 -0.000517 1.407283 19 1 0 -0.483713 -1.449912 -1.822802 20 1 0 -0.484118 1.450866 -1.822120 21 1 0 -3.506440 -0.000403 0.174098 22 8 0 -1.848841 1.166971 -0.299567 23 8 0 -1.848536 -1.167113 -0.300133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543208 0.000000 3 H 1.109297 2.178700 0.000000 4 H 1.111394 2.175070 1.766069 0.000000 5 H 2.178696 1.109295 2.278491 2.877452 0.000000 6 H 2.175074 1.111396 2.877663 2.265242 1.766071 7 C 2.502714 2.918860 3.234698 3.201879 3.714254 8 H 3.500409 4.004798 4.149873 4.116057 4.776235 9 C 1.500136 2.576079 2.135157 2.126657 3.321899 10 H 2.192815 3.543060 2.501627 2.513988 4.206398 11 C 2.918866 2.502711 3.714037 3.682969 3.234827 12 H 4.004804 3.500406 4.775974 4.743367 4.149983 13 C 2.576081 1.500135 3.321705 3.310755 2.135169 14 H 3.543059 2.192815 4.206172 4.205928 2.501520 15 C 4.801901 4.802030 4.841458 5.865579 4.841943 16 C 3.600933 3.300353 3.402145 4.703081 2.917795 17 C 3.300208 3.601305 2.917268 4.367154 3.402982 18 H 4.807098 4.807169 5.078014 5.793022 5.078396 19 H 3.745225 3.090667 3.530749 4.777982 2.420964 20 H 3.090657 3.745754 2.420679 4.032339 3.531765 21 H 5.832690 5.832819 5.771240 6.904253 5.771732 22 O 4.107182 4.524643 3.934373 5.129253 4.560927 23 O 4.524324 4.107190 4.560182 5.620980 3.934673 6 7 8 9 10 6 H 0.000000 7 C 3.682729 0.000000 8 H 4.743082 1.087760 0.000000 9 C 3.310552 1.341439 2.127529 0.000000 10 H 4.205702 2.126712 2.490167 1.088697 0.000000 11 C 3.201733 1.462015 2.183949 2.440183 3.443872 12 H 4.115930 2.183949 2.453061 3.390863 4.302557 13 C 2.126640 2.440182 3.390863 2.841988 3.930423 14 H 2.514097 3.443872 4.302559 3.930422 5.018656 15 C 5.865666 3.424393 3.417620 4.088464 4.572848 16 C 4.367415 3.535268 4.164598 3.661052 4.359278 17 C 4.703469 3.245209 3.747474 3.095200 3.500259 18 H 5.792984 2.924028 2.694350 3.880201 4.394667 19 H 4.032587 4.139748 4.915669 4.176605 4.971658 20 H 4.778528 3.591258 4.128933 3.033361 3.187570 21 H 6.904357 4.490070 4.373951 5.125883 5.517239 22 O 5.621236 3.161336 3.237180 3.371928 3.605692 23 O 5.129322 3.661447 4.025554 4.242937 4.971333 11 12 13 14 15 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.341439 2.127529 0.000000 14 H 2.126713 2.490169 1.088697 0.000000 15 C 3.424354 3.417483 4.088469 4.572812 0.000000 16 C 3.245225 3.747490 3.095307 3.500428 2.289095 17 C 3.535349 4.164610 3.661286 4.359534 2.289094 18 H 2.923961 2.694164 3.880156 4.394565 1.097648 19 H 3.591251 4.128981 3.033419 3.187754 3.259236 20 H 4.139887 4.915724 4.176940 4.972022 3.259234 21 H 4.490017 4.373789 5.125865 5.517164 1.097267 22 O 3.661487 4.025476 4.243092 4.971465 1.458053 23 O 3.161282 3.237116 3.371880 3.605645 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.992566 2.992568 0.000000 19 H 1.067153 2.245323 3.893406 0.000000 20 H 2.245324 1.067153 3.893411 2.900778 0.000000 21 H 2.996428 2.996426 1.867720 3.901995 3.901986 22 O 2.260803 1.403920 2.083585 3.321429 2.064275 23 O 1.403919 2.260802 2.083587 2.064277 3.321429 21 22 23 21 H 0.000000 22 O 2.082008 0.000000 23 O 2.082007 2.334084 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): 1.7866326 0.8909652 0.8498009 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 368.9484709984 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 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) = -0.539081348920E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 0.000842904 0.000000414 0.000402312 2 6 0.000842942 -0.000000518 0.000402335 3 1 0.000040659 -0.000003092 0.000045135 4 1 0.000069515 0.000001389 0.000004003 5 1 0.000040717 0.000003064 0.000045100 6 1 0.000069532 -0.000001393 0.000004067 7 6 0.000967129 -0.000000850 0.000490018 8 1 0.000085756 -0.000000706 0.000044725 9 6 0.001099291 0.000003914 0.000590902 10 1 0.000110754 -0.000001088 0.000063216 11 6 0.000966736 0.000000925 0.000489768 12 1 0.000085690 0.000000715 0.000044683 13 6 0.001098641 -0.000003926 0.000590528 14 1 0.000110647 0.000001076 0.000063157 15 6 -0.000379562 -0.000000101 0.000069270 16 6 -0.001464821 0.000000644 -0.000884554 17 6 -0.001464977 -0.000000455 -0.000884607 18 1 0.000057048 0.000000028 -0.000051300 19 1 -0.000145109 0.000001389 -0.000093410 20 1 -0.000145135 -0.000001364 -0.000093418 21 1 -0.000019169 -0.000000045 0.000106267 22 8 -0.001434839 -0.000013476 -0.000724214 23 8 -0.001434347 0.000013457 -0.000723983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464977 RMS 0.000518139 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005235831 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47740 # 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 2.241221 0.771806 -0.512552 2 6 0 2.241503 -0.771381 -0.512679 3 1 0 1.900077 1.139211 -1.502153 4 1 0 3.286983 1.133228 -0.408440 5 1 0 1.900791 -1.138744 -1.502442 6 1 0 3.287367 -1.132442 -0.408309 7 6 0 0.735345 0.730767 1.485910 8 1 0 0.150685 1.226047 2.257980 9 6 0 1.413831 1.420978 0.557141 10 1 0 1.406080 2.509372 0.532194 11 6 0 0.735424 -0.731237 1.485645 12 1 0 0.150756 -1.226861 2.257488 13 6 0 1.414059 -1.421035 0.556678 14 1 0 1.406432 -2.509421 0.531336 15 6 0 -2.428204 -0.000306 0.358095 16 6 0 -0.988322 -0.672410 -1.289631 17 6 0 -0.988506 0.672972 -1.289311 18 1 0 -2.097110 -0.000515 1.404702 19 1 0 -0.499156 -1.449840 -1.832895 20 1 0 -0.499565 1.450797 -1.832213 21 1 0 -3.511653 -0.000409 0.184902 22 8 0 -1.858611 1.166956 -0.304540 23 8 0 -1.858303 -1.167099 -0.305105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543187 0.000000 3 H 1.109358 2.178530 0.000000 4 H 1.111344 2.175185 1.766282 0.000000 5 H 2.178526 1.109356 2.277955 2.877538 0.000000 6 H 2.175190 1.111346 2.877755 2.265670 1.766284 7 C 2.502638 2.918788 3.232947 3.203341 3.712625 8 H 3.500361 4.004721 4.148073 4.117618 4.774503 9 C 1.500080 2.576042 2.134600 2.126933 3.321323 10 H 2.192736 3.543026 2.501987 2.513237 4.206332 11 C 2.918793 2.502635 3.712402 3.684323 3.233080 12 H 4.004726 3.500358 4.774235 4.744798 4.148187 13 C 2.576044 1.500080 3.321123 3.311126 2.134613 14 H 3.543025 2.192736 4.206100 4.205775 2.501879 15 C 4.812246 4.812377 4.846962 5.876720 4.847457 16 C 3.622093 3.323435 3.416136 4.723882 2.934235 17 C 3.323290 3.622468 2.933699 4.389485 3.416984 18 H 4.805565 4.805637 5.072109 5.793213 5.072501 19 H 3.766787 3.116808 3.545264 4.799601 2.442484 20 H 3.116799 3.767320 2.442193 4.057823 3.546291 21 H 5.846222 5.846351 5.782016 6.917994 5.782516 22 O 4.124080 4.539979 3.944969 5.146754 4.569938 23 O 4.539656 4.124086 4.569180 5.637034 3.945277 6 7 8 9 10 6 H 0.000000 7 C 3.684079 0.000000 8 H 4.744507 1.087760 0.000000 9 C 3.310919 1.341397 2.127531 0.000000 10 H 4.205543 2.126709 2.490236 1.088708 0.000000 11 C 3.203193 1.462004 2.183892 2.440160 3.443892 12 H 4.117489 2.183892 2.452909 3.390809 4.302547 13 C 2.126916 2.440159 3.390809 2.842013 3.930491 14 H 2.513349 3.443892 4.302549 3.930490 5.018793 15 C 5.876807 3.437219 3.429894 4.101329 4.585906 16 C 4.389747 3.555778 4.181748 3.682822 4.379035 17 C 4.724275 3.267545 3.766552 3.120916 3.524810 18 H 5.793174 2.926460 2.699096 3.881457 4.396947 19 H 4.058072 4.158547 4.931321 4.196831 4.989883 20 H 4.800154 3.612947 4.147652 3.061206 3.215974 21 H 6.918098 4.501581 4.383442 5.139970 5.532062 22 O 5.637295 3.181914 3.256880 3.393508 3.627728 23 O 5.146822 3.679217 4.041359 4.260101 4.987354 11 12 13 14 15 11 C 0.000000 12 H 1.087759 0.000000 13 C 1.341397 2.127531 0.000000 14 H 2.126710 2.490237 1.088708 0.000000 15 C 3.437175 3.429747 4.101328 4.585859 0.000000 16 C 3.267556 3.766559 3.121015 3.524965 2.289101 17 C 3.555857 4.181754 3.683050 4.379282 2.289100 18 H 2.926390 2.698902 3.881408 4.396839 1.097730 19 H 3.612934 4.147691 3.061255 3.216142 3.259265 20 H 4.158684 4.931371 4.197163 4.990242 3.259264 21 H 4.501523 4.383268 5.139945 5.531973 1.097204 22 O 3.679256 4.041276 4.260254 4.987479 1.458089 23 O 3.181852 3.256804 3.393450 3.627666 1.458090 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.990031 2.990032 0.000000 19 H 1.067154 2.245280 3.890506 0.000000 20 H 2.245281 1.067154 3.890511 2.900637 0.000000 21 H 2.998838 2.998835 1.867845 3.904804 3.904795 22 O 2.260768 1.403879 2.083598 3.321387 2.064306 23 O 1.403878 2.260767 2.083600 2.064307 3.321386 21 22 23 21 H 0.000000 22 O 2.082028 0.000000 23 O 2.082027 2.334055 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): 1.7830275 0.8829989 0.8433581 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 368.4176749349 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.542139677212E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760783 0.000000318 0.000360092 2 6 0.000760914 -0.000000409 0.000360192 3 1 0.000039577 -0.000002440 0.000039449 4 1 0.000062799 0.000001127 0.000006141 5 1 0.000039658 0.000002404 0.000039418 6 1 0.000062827 -0.000001120 0.000006227 7 6 0.000892430 -0.000001007 0.000454967 8 1 0.000079825 -0.000000647 0.000041936 9 6 0.000972298 0.000002794 0.000515165 10 1 0.000095229 -0.000000725 0.000053260 11 6 0.000892040 0.000001065 0.000454717 12 1 0.000079757 0.000000653 0.000041893 13 6 0.000971694 -0.000002812 0.000514816 14 1 0.000095126 0.000000714 0.000053202 15 6 -0.000365729 -0.000000085 0.000036134 16 6 -0.001310752 0.000000523 -0.000781671 17 6 -0.001310900 -0.000000349 -0.000781721 18 1 0.000044706 0.000000026 -0.000048894 19 1 -0.000129808 0.000001336 -0.000082333 20 1 -0.000129833 -0.000001314 -0.000082342 21 1 -0.000016919 -0.000000039 0.000089470 22 8 -0.001293079 -0.000012819 -0.000645156 23 8 -0.001292643 0.000012808 -0.000644962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310900 RMS 0.000465109 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 = 0.005421443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73529 # 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 2.248941 0.771796 -0.508896 2 6 0 2.249226 -0.771373 -0.509021 3 1 0 1.904824 1.138969 -1.497615 4 1 0 3.294858 1.133421 -0.407548 5 1 0 1.905551 -1.138507 -1.497906 6 1 0 3.295245 -1.132634 -0.407405 7 6 0 0.744508 0.730762 1.490566 8 1 0 0.160493 1.225970 2.263168 9 6 0 1.423622 1.420984 0.562316 10 1 0 1.417386 2.509422 0.538461 11 6 0 0.744584 -0.731231 1.490298 12 1 0 0.160556 -1.226782 2.262670 13 6 0 1.423844 -1.421041 0.561850 14 1 0 1.417725 -2.509472 0.537596 15 6 0 -2.432053 -0.000307 0.358333 16 6 0 -1.001565 -0.672409 -1.297548 17 6 0 -1.001751 0.672973 -1.297228 18 1 0 -2.091252 -0.000512 1.401902 19 1 0 -0.514562 -1.449770 -1.842857 20 1 0 -0.514973 1.450729 -1.842176 21 1 0 -3.516969 -0.000414 0.194986 22 8 0 -1.868415 1.166941 -0.309474 23 8 0 -1.868104 -1.167083 -0.310037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543169 0.000000 3 H 1.109414 2.178379 0.000000 4 H 1.111300 2.175290 1.766486 0.000000 5 H 2.178375 1.109412 2.277475 2.877623 0.000000 6 H 2.175294 1.111302 2.877847 2.266055 1.766488 7 C 2.502568 2.918720 3.231438 3.204568 3.711220 8 H 3.500318 4.004649 4.146535 4.118924 4.773013 9 C 1.500030 2.576006 2.134106 2.127170 3.320808 10 H 2.192666 3.542992 2.502268 2.512611 4.206243 11 C 2.918725 2.502566 3.710988 3.685464 3.231576 12 H 4.004653 3.500315 4.772735 4.745996 4.146654 13 C 2.576008 1.500030 3.320601 3.311451 2.134119 14 H 3.542991 2.192667 4.206004 4.205662 2.502157 15 C 4.822856 4.822988 4.852937 5.888075 4.853445 16 C 3.643281 3.346522 3.430484 4.744721 2.951053 17 C 3.346376 3.643659 2.950506 4.411847 3.431346 18 H 4.804674 4.804748 5.066976 5.793972 5.067382 19 H 3.788372 3.142907 3.560083 4.821273 2.464310 20 H 3.142899 3.788910 2.464009 4.083340 3.561124 21 H 5.859819 5.859949 5.793007 6.931783 5.793519 22 O 4.141079 4.555419 3.955983 5.164314 4.579332 23 O 4.555091 4.141084 4.578559 5.653141 3.956301 6 7 8 9 10 6 H 0.000000 7 C 3.685213 0.000000 8 H 4.745697 1.087759 0.000000 9 C 3.311237 1.341361 2.127539 0.000000 10 H 4.205424 2.126711 2.490310 1.088718 0.000000 11 C 3.204415 1.461992 2.183832 2.440137 3.443906 12 H 4.118791 2.183833 2.452752 3.390753 4.302528 13 C 2.127152 2.440136 3.390753 2.842025 3.930538 14 H 2.512726 3.443906 4.302529 3.930537 5.018894 15 C 5.888163 3.450645 3.442884 4.114354 4.598844 16 C 4.412113 3.576484 4.199158 3.704447 4.398444 17 C 4.745121 3.290069 3.785900 3.146404 3.548876 18 H 5.793932 2.929874 2.704884 3.883285 4.399528 19 H 4.083593 4.177522 4.947194 4.216947 5.007824 20 H 4.821836 3.634806 4.166608 3.088790 3.243806 21 H 6.931887 4.513683 4.393760 5.154100 5.546631 22 O 5.653408 3.202774 3.276956 3.414977 3.649348 23 O 5.164382 3.697259 4.057498 4.277212 5.003107 11 12 13 14 15 11 C 0.000000 12 H 1.087758 0.000000 13 C 1.341361 2.127539 0.000000 14 H 2.126712 2.490311 1.088718 0.000000 15 C 3.450596 3.442726 4.114346 4.598786 0.000000 16 C 3.290074 3.785897 3.146494 3.549017 2.289096 17 C 3.576560 4.199156 3.704670 4.398682 2.289095 18 H 2.929800 2.704682 3.883232 4.399412 1.097807 19 H 3.634786 4.166637 3.088829 3.243957 3.259287 20 H 4.177657 4.947239 4.217277 5.008176 3.259286 21 H 4.513619 4.393574 5.154067 5.546527 1.097144 22 O 3.697296 4.057408 4.277362 5.003224 1.458123 23 O 3.202703 3.276865 3.414909 3.649268 1.458123 16 17 18 19 20 16 C 0.000000 17 C 1.345383 0.000000 18 H 2.987624 2.987625 0.000000 19 H 1.067157 2.245240 3.887771 0.000000 20 H 2.245241 1.067157 3.887776 2.900500 0.000000 21 H 3.001082 3.001079 1.867971 3.907414 3.907406 22 O 2.260736 1.403841 2.083605 3.321349 2.064344 23 O 1.403841 2.260735 2.083607 2.064346 3.321348 21 22 23 21 H 0.000000 22 O 2.082048 0.000000 23 O 2.082047 2.334023 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): 1.7795161 0.8750796 0.8369104 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 367.8880248776 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.544878845202E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683465 0.000000297 0.000320609 2 6 0.000683689 -0.000000378 0.000320785 3 1 0.000037461 -0.000001957 0.000034590 4 1 0.000056416 0.000000908 0.000007010 5 1 0.000037564 0.000001912 0.000034562 6 1 0.000056457 -0.000000892 0.000007117 7 6 0.000817303 -0.000001007 0.000418398 8 1 0.000073580 -0.000000586 0.000038822 9 6 0.000861840 0.000002056 0.000451162 10 1 0.000082545 -0.000000505 0.000045366 11 6 0.000816910 0.000001048 0.000418140 12 1 0.000073507 0.000000590 0.000038776 13 6 0.000861270 -0.000002075 0.000450832 14 1 0.000082446 0.000000495 0.000045308 15 6 -0.000350931 -0.000000070 0.000008568 16 6 -0.001171236 0.000000407 -0.000690491 17 6 -0.001171376 -0.000000247 -0.000690538 18 1 0.000033772 0.000000023 -0.000045777 19 1 -0.000116029 0.000001284 -0.000072518 20 1 -0.000116054 -0.000001265 -0.000072527 21 1 -0.000015377 -0.000000033 0.000074294 22 8 -0.001158805 -0.000011926 -0.000571327 23 8 -0.001158416 0.000011921 -0.000571161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171376 RMS 0.000416419 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99317 # 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 2.256689 0.771787 -0.505260 2 6 0 2.256976 -0.771365 -0.505383 3 1 0 1.909795 1.138749 -1.493147 4 1 0 3.302747 1.133598 -0.406493 5 1 0 1.910539 -1.138293 -1.493439 6 1 0 3.303138 -1.132807 -0.406333 7 6 0 0.753869 0.730756 1.495335 8 1 0 0.170567 1.225891 2.268520 9 6 0 1.433340 1.420985 0.567398 10 1 0 1.428390 2.509460 0.544466 11 6 0 0.753940 -0.731224 1.495064 12 1 0 0.170619 -1.226703 2.268015 13 6 0 1.433555 -1.421043 0.566928 14 1 0 1.428715 -2.509510 0.543592 15 6 0 -2.436179 -0.000308 0.358308 16 6 0 -1.014793 -0.672409 -1.305375 17 6 0 -1.014980 0.672975 -1.305056 18 1 0 -2.086197 -0.000510 1.398910 19 1 0 -0.529945 -1.449702 -1.852708 20 1 0 -0.530360 1.450664 -1.852029 21 1 0 -3.522403 -0.000419 0.204299 22 8 0 -1.878224 1.166924 -0.314350 23 8 0 -1.877909 -1.167066 -0.314912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543152 0.000000 3 H 1.109466 2.178244 0.000000 4 H 1.111260 2.175385 1.766679 0.000000 5 H 2.178239 1.109464 2.277042 2.877705 0.000000 6 H 2.175390 1.111263 2.877939 2.266405 1.766681 7 C 2.502505 2.918659 3.230116 3.205621 3.709987 8 H 3.500282 4.004581 4.145196 4.120044 4.771709 9 C 1.499985 2.575973 2.133662 2.127377 3.320343 10 H 2.192604 3.542958 2.502492 2.512077 4.206142 11 C 2.918663 2.502502 3.709745 3.686448 3.230260 12 H 4.004586 3.500279 4.771418 4.747024 4.145320 13 C 2.575974 1.499985 3.320128 3.311739 2.133677 14 H 3.542957 2.192604 4.205893 4.205579 2.502376 15 C 4.833724 4.833859 4.859303 5.899655 4.859829 16 C 3.664489 3.369608 3.445108 4.765585 2.968162 17 C 3.369459 3.664873 2.967597 4.434225 3.445990 18 H 4.804474 4.804550 5.062594 5.795377 5.063017 19 H 3.809981 3.168968 3.575150 4.842985 2.486365 20 H 3.168958 3.810526 2.486050 4.108870 3.576210 21 H 5.873472 5.873605 5.804120 6.945627 5.804648 22 O 4.158135 4.570923 3.967297 5.181897 4.589009 23 O 4.570589 4.158141 4.588216 5.669271 3.967631 6 7 8 9 10 6 H 0.000000 7 C 3.686187 0.000000 8 H 4.746714 1.087757 0.000000 9 C 3.311518 1.341329 2.127552 0.000000 10 H 4.205331 2.126716 2.490388 1.088728 0.000000 11 C 3.205463 1.461980 2.183771 2.440114 3.443916 12 H 4.119907 2.183772 2.452593 3.390695 4.302502 13 C 2.127359 2.440113 3.390696 2.842029 3.930571 14 H 2.512196 3.443916 4.302503 3.930570 5.018970 15 C 5.899744 3.464634 3.456530 4.127587 4.611776 16 C 4.434498 3.597362 4.216794 3.725982 4.417618 17 C 4.765993 3.312756 3.805481 3.171731 3.572599 18 H 5.795337 2.934284 2.711690 3.885770 4.402539 19 H 4.109130 4.196661 4.963269 4.237010 5.025583 20 H 4.843559 3.656823 4.185779 3.116188 3.271229 21 H 6.945731 4.526355 4.404869 5.168329 5.561075 22 O 5.669544 3.223836 3.297308 3.436348 3.670649 23 O 5.181967 3.715505 4.073894 4.294282 5.018664 11 12 13 14 15 11 C 0.000000 12 H 1.087757 0.000000 13 C 1.341329 2.127551 0.000000 14 H 2.126716 2.490389 1.088728 0.000000 15 C 3.464579 3.456360 4.127573 4.611706 0.000000 16 C 3.312754 3.805465 3.171811 3.572724 2.289082 17 C 3.597433 4.216783 3.726200 4.417846 2.289082 18 H 2.934206 2.711478 3.885713 4.402415 1.097880 19 H 3.656795 4.185795 3.116215 3.271360 3.259304 20 H 4.196795 4.963308 4.237336 5.025928 3.259302 21 H 4.526285 4.404669 5.168288 5.560956 1.097088 22 O 3.715539 4.073796 4.294428 5.018772 1.458154 23 O 3.223756 3.297201 3.436269 3.670552 1.458154 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.985384 2.985385 0.000000 19 H 1.067162 2.245204 3.885241 0.000000 20 H 2.245205 1.067162 3.885246 2.900366 0.000000 21 H 3.003131 3.003129 1.868096 3.909797 3.909789 22 O 2.260705 1.403807 2.083607 3.321315 2.064389 23 O 1.403806 2.260704 2.083608 2.064391 3.321314 21 22 23 21 H 0.000000 22 O 2.082069 0.000000 23 O 2.082068 2.333990 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): 1.7760950 0.8672129 0.8304641 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 367.3598022322 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.547326419315E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611341 0.000000324 0.000284145 2 6 0.000611658 -0.000000393 0.000284393 3 1 0.000034759 -0.000001599 0.000030405 4 1 0.000050417 0.000000726 0.000007086 5 1 0.000034885 0.000001543 0.000030378 6 1 0.000050470 -0.000000699 0.000007216 7 6 0.000743371 -0.000000926 0.000381526 8 1 0.000067243 -0.000000524 0.000035551 9 6 0.000764655 0.000001557 0.000396278 10 1 0.000071999 -0.000000378 0.000038995 11 6 0.000742970 0.000000953 0.000381260 12 1 0.000067166 0.000000527 0.000035502 13 6 0.000764108 -0.000001580 0.000395957 14 1 0.000071902 0.000000368 0.000038937 15 6 -0.000334595 -0.000000056 -0.000013388 16 6 -0.001044601 0.000000299 -0.000609327 17 6 -0.001044735 -0.000000152 -0.000609374 18 1 0.000024391 0.000000020 -0.000042215 19 1 -0.000103582 0.000001239 -0.000063784 20 1 -0.000103608 -0.000001222 -0.000063793 21 1 -0.000014288 -0.000000028 0.000060920 22 8 -0.001033140 -0.000010883 -0.000503405 23 8 -0.001032785 0.000010883 -0.000503262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044735 RMS 0.000371758 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25106 # 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 2.264451 0.771780 -0.501651 2 6 0 2.264744 -0.771358 -0.501770 3 1 0 1.914921 1.138547 -1.488736 4 1 0 3.310640 1.133762 -0.405340 5 1 0 1.915688 -1.138101 -1.489029 6 1 0 3.311038 -1.132964 -0.405158 7 6 0 0.763392 0.730750 1.500195 8 1 0 0.180855 1.225811 2.274001 9 6 0 1.443015 1.420985 0.572412 10 1 0 1.439183 2.509490 0.550280 11 6 0 0.763458 -0.731218 1.499920 12 1 0 0.180895 -1.226622 2.273488 13 6 0 1.443222 -1.421043 0.571937 14 1 0 1.439492 -2.509540 0.549396 15 6 0 -2.440582 -0.000309 0.358024 16 6 0 -1.028013 -0.672410 -1.313125 17 6 0 -1.028201 0.672978 -1.312807 18 1 0 -2.081965 -0.000508 1.395754 19 1 0 -0.545317 -1.449636 -1.862465 20 1 0 -0.545736 1.450601 -1.861787 21 1 0 -3.527967 -0.000423 0.212824 22 8 0 -1.888018 1.166907 -0.319160 23 8 0 -1.887699 -1.167049 -0.319720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543138 0.000000 3 H 1.109516 2.178122 0.000000 4 H 1.111224 2.175473 1.766862 0.000000 5 H 2.178117 1.109514 2.276648 2.877783 0.000000 6 H 2.175478 1.111227 2.878028 2.266726 1.766863 7 C 2.502448 2.918603 3.228935 3.206549 3.708888 8 H 3.500252 4.004520 4.144006 4.121032 4.770547 9 C 1.499945 2.575941 2.133260 2.127563 3.319921 10 H 2.192547 3.542926 2.502678 2.511611 4.206038 11 C 2.918608 2.502446 3.708633 3.687317 3.229088 12 H 4.004524 3.500249 4.770241 4.747930 4.144138 13 C 2.575943 1.499945 3.319695 3.312001 2.133276 14 H 3.542925 2.192548 4.205776 4.205516 2.502556 15 C 4.844842 4.844982 4.865996 5.911463 4.866545 16 C 3.685714 3.392688 3.459951 4.786464 2.985496 17 C 3.392535 3.686105 2.984908 4.456609 3.460859 18 H 4.804988 4.805069 5.058936 5.797474 5.059380 19 H 3.831619 3.194995 3.590423 4.864727 2.508597 20 H 3.194984 3.832173 2.508262 4.134400 3.591509 21 H 5.887179 5.887315 5.815289 6.959529 5.815840 22 O 4.175216 4.586463 3.978826 5.199478 4.598895 23 O 4.586121 4.175224 4.598075 5.685402 3.979181 6 7 8 9 10 6 H 0.000000 7 C 3.687045 0.000000 8 H 4.747606 1.087755 0.000000 9 C 3.311768 1.341302 2.127568 0.000000 10 H 4.205256 2.126722 2.490469 1.088737 0.000000 11 C 3.206383 1.461968 2.183710 2.440091 3.443923 12 H 4.120887 2.183710 2.452433 3.390638 4.302472 13 C 2.127543 2.440091 3.390638 2.842028 3.930594 14 H 2.511736 3.443923 4.302473 3.930593 5.019030 15 C 5.911555 3.479145 3.470773 4.141057 4.624783 16 C 4.456891 3.618391 4.234628 3.747469 4.436644 17 C 4.786883 3.335584 3.825262 3.196947 3.596088 18 H 5.797433 2.939678 2.719473 3.888961 4.406064 19 H 4.134671 4.215956 4.979527 4.257059 5.043239 20 H 4.865315 3.678984 4.205141 3.143458 3.298365 21 H 6.959636 4.539570 4.416725 5.182698 5.575492 22 O 5.685682 3.245036 3.317859 3.457634 3.691709 23 O 5.199551 3.733901 4.090487 4.311319 5.034082 11 12 13 14 15 11 C 0.000000 12 H 1.087755 0.000000 13 C 1.341302 2.127568 0.000000 14 H 2.126722 2.490469 1.088737 0.000000 15 C 3.479084 3.470588 4.141036 4.624699 0.000000 16 C 3.335573 3.825232 3.197017 3.596195 2.289063 17 C 3.618458 4.234607 3.747682 4.436861 2.289062 18 H 2.939595 2.719248 3.888900 4.405931 1.097948 19 H 3.678947 4.205143 3.143473 3.298476 3.259317 20 H 4.216088 4.979559 4.257383 5.043576 3.259316 21 H 4.539493 4.416509 5.182648 5.575356 1.097036 22 O 3.733933 4.090379 4.311461 5.034180 1.458183 23 O 3.244946 3.317734 3.457543 3.691592 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.983336 2.983337 0.000000 19 H 1.067169 2.245171 3.882944 0.000000 20 H 2.245172 1.067169 3.882949 2.900237 0.000000 21 H 3.004972 3.004970 1.868219 3.911935 3.911928 22 O 2.260677 1.403774 2.083603 3.321284 2.064437 23 O 1.403774 2.260676 2.083605 2.064438 3.321284 21 22 23 21 H 0.000000 22 O 2.082090 0.000000 23 O 2.082089 2.333956 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): 1.7727610 0.8594037 0.8240248 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 366.8332692221 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549507570595E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 0.000544612 0.000000375 0.000250829 2 6 0.000545022 -0.000000434 0.000251149 3 1 0.000031806 -0.000001329 0.000026766 4 1 0.000044833 0.000000573 0.000006724 5 1 0.000031957 0.000001263 0.000026739 6 1 0.000044900 -0.000000536 0.000006877 7 6 0.000671864 -0.000000810 0.000345297 8 1 0.000060991 -0.000000465 0.000032256 9 6 0.000678171 0.000001209 0.000348479 10 1 0.000063043 -0.000000306 0.000033733 11 6 0.000671448 0.000000826 0.000345018 12 1 0.000060909 0.000000466 0.000032204 13 6 0.000677637 -0.000001236 0.000348163 14 1 0.000062946 0.000000296 0.000033673 15 6 -0.000316450 -0.000000045 -0.000029971 16 6 -0.000929465 0.000000199 -0.000536813 17 6 -0.000929594 -0.000000062 -0.000536860 18 1 0.000016599 0.000000018 -0.000038450 19 1 -0.000092310 0.000001199 -0.000055982 20 1 -0.000092335 -0.000001184 -0.000055991 21 1 -0.000013430 -0.000000023 0.000049404 22 8 -0.000916742 -0.000009786 -0.000441687 23 8 -0.000916413 0.000009791 -0.000441558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929594 RMS 0.000330850 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50895 # 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 2.272221 0.771773 -0.498071 2 6 0 2.272521 -0.771352 -0.498184 3 1 0 1.920155 1.138361 -1.484374 4 1 0 3.318536 1.133915 -0.404133 5 1 0 1.920954 -1.137926 -1.484668 6 1 0 3.318943 -1.133108 -0.403921 7 6 0 0.773052 0.730744 1.505127 8 1 0 0.191320 1.225730 2.279584 9 6 0 1.452664 1.420982 0.577374 10 1 0 1.449829 2.509513 0.555953 11 6 0 0.773110 -0.731212 1.504849 12 1 0 0.191344 -1.226541 2.279060 13 6 0 1.452864 -1.421041 0.576895 14 1 0 1.450121 -2.509563 0.555058 15 6 0 -2.445253 -0.000309 0.357495 16 6 0 -1.041229 -0.672411 -1.320807 17 6 0 -1.041420 0.672981 -1.320489 18 1 0 -2.078546 -0.000506 1.392460 19 1 0 -0.560689 -1.449573 -1.872140 20 1 0 -0.561112 1.450541 -1.871464 21 1 0 -3.533665 -0.000428 0.220573 22 8 0 -1.897782 1.166890 -0.323898 23 8 0 -1.897460 -1.167032 -0.324457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543125 0.000000 3 H 1.109563 2.178012 0.000000 4 H 1.111191 2.175554 1.767033 0.000000 5 H 2.178006 1.109561 2.276287 2.877855 0.000000 6 H 2.175560 1.111194 2.878117 2.267023 1.767034 7 C 2.502398 2.918554 3.227866 3.207384 3.707894 8 H 3.500228 4.004464 4.142932 4.121923 4.769496 9 C 1.499910 2.575912 2.132892 2.127731 3.319537 10 H 2.192496 3.542895 2.502838 2.511195 4.205937 11 C 2.918558 2.502396 3.707622 3.688102 3.228029 12 H 4.004468 3.500225 4.769170 4.748748 4.143072 13 C 2.575913 1.499909 3.319296 3.312242 2.132910 14 H 3.542894 2.192496 4.205659 4.205468 2.502710 15 C 4.856199 4.856345 4.872970 5.923496 4.873551 16 C 3.706955 3.415763 3.474974 4.807354 3.003012 17 C 3.415604 3.707356 3.002393 4.478993 3.475916 18 H 4.806214 4.806300 5.055967 5.800271 5.056440 19 H 3.853287 3.220996 3.605878 4.886495 2.530970 20 H 3.220980 3.853853 2.530609 4.159925 3.606997 21 H 5.900937 5.901078 5.826477 6.973496 5.827058 22 O 4.192300 4.602020 3.990509 5.217039 4.608938 23 O 4.601668 4.192312 4.608083 5.701519 3.990892 6 7 8 9 10 6 H 0.000000 7 C 3.687814 0.000000 8 H 4.748404 1.087753 0.000000 9 C 3.311995 1.341278 2.127588 0.000000 10 H 4.205191 2.126729 2.490551 1.088745 0.000000 11 C 3.207208 1.461955 2.183647 2.440069 3.443929 12 H 4.121770 2.183648 2.452271 3.390581 4.302438 13 C 2.127711 2.440069 3.390581 2.842023 3.930610 14 H 2.511327 3.443929 4.302440 3.930610 5.019076 15 C 5.923592 3.494135 3.485557 4.154777 4.637915 16 C 4.479288 3.639555 4.252638 3.768937 4.455585 17 C 4.807787 3.358534 3.845218 3.222087 3.619420 18 H 5.800229 2.946019 2.728173 3.892870 4.410143 19 H 4.160211 4.235396 4.995956 4.277125 5.060848 20 H 4.887101 3.701279 4.224676 3.170643 3.325305 21 H 6.973606 4.553295 4.429277 5.197229 5.589945 22 O 5.701808 3.266330 3.338551 3.478842 3.712582 23 O 5.217118 3.752408 4.107230 4.328331 5.049400 11 12 13 14 15 11 C 0.000000 12 H 1.087753 0.000000 13 C 1.341278 2.127587 0.000000 14 H 2.126730 2.490551 1.088745 0.000000 15 C 3.494066 3.485355 4.154748 4.637814 0.000000 16 C 3.358514 3.845171 3.222146 3.619506 2.289039 17 C 3.639617 4.252604 3.769144 4.455787 2.289039 18 H 2.945930 2.727933 3.892804 4.410000 1.098010 19 H 3.701232 4.224661 3.170644 3.325391 3.259328 20 H 4.235526 4.995979 4.277446 5.061176 3.259327 21 H 4.553210 4.429042 5.197170 5.589791 1.096991 22 O 3.752435 4.107110 4.328469 5.049488 1.458210 23 O 3.266228 3.338404 3.478739 3.712443 1.458211 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 2.981493 2.981495 0.000000 19 H 1.067178 2.245141 3.880889 0.000000 20 H 2.245142 1.067178 3.880894 2.900115 0.000000 21 H 3.006601 3.006599 1.868339 3.913829 3.913821 22 O 2.260650 1.403743 2.083597 3.321257 2.064486 23 O 1.403743 2.260649 2.083598 2.064487 3.321257 21 22 23 21 H 0.000000 22 O 2.082113 0.000000 23 O 2.082112 2.333923 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): 1.7695116 0.8516563 0.8175978 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 366.3086793344 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000405 0.000000 0.000222 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) = -0.551445424150E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 0.000483296 0.000000430 0.000220657 2 6 0.000483810 -0.000000478 0.000221051 3 1 0.000028831 -0.000001124 0.000023572 4 1 0.000039679 0.000000444 0.000006167 5 1 0.000029007 0.000001045 0.000023543 6 1 0.000039764 -0.000000396 0.000006347 7 6 0.000603628 -0.000000678 0.000310377 8 1 0.000054945 -0.000000403 0.000029031 9 6 0.000600477 0.000000959 0.000306273 10 1 0.000055279 -0.000000267 0.000029275 11 6 0.000603189 0.000000684 0.000310078 12 1 0.000054854 0.000000402 0.000028973 13 6 0.000599944 -0.000000988 0.000305955 14 1 0.000055179 0.000000256 0.000029213 15 6 -0.000296489 -0.000000034 -0.000041638 16 6 -0.000824684 0.000000116 -0.000471851 17 6 -0.000824810 0.000000013 -0.000471900 18 1 0.000010338 0.000000017 -0.000034683 19 1 -0.000082079 0.000001166 -0.000048992 20 1 -0.000082104 -0.000001153 -0.000049001 21 1 -0.000012631 -0.000000021 0.000039703 22 8 -0.000809864 -0.000008717 -0.000386134 23 8 -0.000809556 0.000008728 -0.000386016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824810 RMS 0.000293445 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005603922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76684 # 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 2.279997 0.771766 -0.494519 2 6 0 2.280306 -0.771347 -0.494625 3 1 0 1.925472 1.138187 -1.480054 4 1 0 3.326431 1.134059 -0.402895 5 1 0 1.926312 -1.137768 -1.480348 6 1 0 3.326850 -1.133240 -0.402643 7 6 0 0.782824 0.730738 1.510118 8 1 0 0.201929 1.225650 2.285245 9 6 0 1.462301 1.420978 0.582297 10 1 0 1.460369 2.509531 0.561518 11 6 0 0.782875 -0.731206 1.509834 12 1 0 0.201935 -1.226460 2.284708 13 6 0 1.462492 -1.421037 0.581812 14 1 0 1.460640 -2.509582 0.560609 15 6 0 -2.450177 -0.000310 0.356741 16 6 0 -1.054446 -0.672412 -1.328429 17 6 0 -1.054638 0.672985 -1.328113 18 1 0 -2.075901 -0.000503 1.389054 19 1 0 -0.576066 -1.449513 -1.881744 20 1 0 -0.576495 1.450485 -1.881069 21 1 0 -3.539497 -0.000432 0.227584 22 8 0 -1.907508 1.166875 -0.328564 23 8 0 -1.907183 -1.167017 -0.329121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543114 0.000000 3 H 1.109609 2.177912 0.000000 4 H 1.111159 2.175630 1.767194 0.000000 5 H 2.177906 1.109606 2.275955 2.877922 0.000000 6 H 2.175636 1.111162 2.878204 2.267299 1.767194 7 C 2.502354 2.918510 3.226885 3.208149 3.706988 8 H 3.500209 4.004413 4.141948 4.122741 4.768536 9 C 1.499878 2.575885 2.132555 2.127887 3.319185 10 H 2.192448 3.542866 2.502982 2.510817 4.205842 11 C 2.918514 2.502352 3.706694 3.688823 3.227061 12 H 4.004417 3.500207 4.768184 4.749499 4.142100 13 C 2.575886 1.499877 3.318926 3.312466 2.132574 14 H 3.542865 2.192449 4.205543 4.205430 2.502844 15 C 4.867780 4.867935 4.880194 5.935742 4.880815 16 C 3.728212 3.438835 3.490153 4.828253 3.020687 17 C 3.438667 3.728626 3.020026 4.501376 3.491141 18 H 4.808127 4.808220 5.053650 5.803748 5.054161 19 H 3.874993 3.246979 3.621497 4.908291 2.553468 20 H 3.246956 3.875575 2.553073 4.185445 3.622661 21 H 5.914747 5.914896 5.837668 6.987527 5.838290 22 O 4.209376 4.617583 4.002311 5.234570 4.619108 23 O 4.617219 4.209395 4.618209 5.717613 4.002731 6 7 8 9 10 6 H 0.000000 7 C 3.688514 0.000000 8 H 4.749130 1.087750 0.000000 9 C 3.312202 1.341258 2.127610 0.000000 10 H 4.205133 2.126738 2.490634 1.088753 0.000000 11 C 3.207960 1.461943 2.183586 2.440049 3.443933 12 H 4.122578 2.183586 2.452110 3.390525 4.302403 13 C 2.127865 2.440048 3.390525 2.842015 3.930621 14 H 2.510959 3.443933 4.302405 3.930621 5.019113 15 C 5.935843 3.509559 3.500825 4.168743 4.651193 16 C 4.501688 3.660838 4.270804 3.790405 4.474478 17 C 4.828704 3.381590 3.865327 3.247175 3.642645 18 H 5.803705 2.953249 2.737721 3.897478 4.414781 19 H 4.185753 4.254973 5.012542 4.297227 5.078447 20 H 4.908919 3.723699 4.244370 3.197770 3.352107 21 H 6.987644 4.567489 4.442467 5.211930 5.604470 22 O 5.717913 3.287682 3.359342 3.499979 3.733305 23 O 5.234658 3.770996 4.124090 4.345322 5.064646 11 12 13 14 15 11 C 0.000000 12 H 1.087750 0.000000 13 C 1.341258 2.127610 0.000000 14 H 2.126738 2.490634 1.088753 0.000000 15 C 3.509481 3.500600 4.168705 4.651075 0.000000 16 C 3.381559 3.865259 3.247220 3.642707 2.289014 17 C 3.660894 4.270754 3.790605 4.474665 2.289014 18 H 2.953153 2.737463 3.897407 4.414626 1.098067 19 H 3.723638 4.244333 3.197755 3.352164 3.259339 20 H 4.255101 5.012554 4.297545 5.078764 3.259338 21 H 4.567394 4.442208 5.211860 5.604294 1.096950 22 O 3.771018 4.123954 4.345455 5.064720 1.458236 23 O 3.287567 3.359169 3.499862 3.733140 1.458237 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 2.979857 2.979858 0.000000 19 H 1.067188 2.245114 3.879078 0.000000 20 H 2.245115 1.067188 3.879084 2.899998 0.000000 21 H 3.008025 3.008023 1.868455 3.915485 3.915477 22 O 2.260625 1.403714 2.083588 3.321234 2.064535 23 O 1.403713 2.260624 2.083590 2.064536 3.321233 21 22 23 21 H 0.000000 22 O 2.082137 0.000000 23 O 2.082136 2.333892 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): 1.7663444 0.8439742 0.8111878 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 365.7862789977 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000397 0.000000 0.000212 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) = -0.553161293324E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427272 0.000000483 0.000193511 2 6 0.000427899 -0.000000520 0.000193991 3 1 0.000025968 -0.000000965 0.000020743 4 1 0.000034958 0.000000337 0.000005561 5 1 0.000026175 0.000000871 0.000020710 6 1 0.000035063 -0.000000278 0.000005770 7 6 0.000539192 -0.000000550 0.000277189 8 1 0.000049182 -0.000000345 0.000025934 9 6 0.000530192 0.000000771 0.000268617 10 1 0.000048433 -0.000000243 0.000025418 11 6 0.000538720 0.000000545 0.000276862 12 1 0.000049081 0.000000342 0.000025870 13 6 0.000529648 -0.000000803 0.000268291 14 1 0.000048329 0.000000231 0.000025351 15 6 -0.000274947 -0.000000026 -0.000049002 16 6 -0.000729328 0.000000046 -0.000413557 17 6 -0.000729452 0.000000078 -0.000413609 18 1 0.000005475 0.000000015 -0.000031062 19 1 -0.000072783 0.000001140 -0.000042718 20 1 -0.000072808 -0.000001128 -0.000042727 21 1 -0.000011773 -0.000000017 0.000031686 22 8 -0.000712397 -0.000007737 -0.000336471 23 8 -0.000712099 0.000007754 -0.000336358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729452 RMS 0.000259302 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02473 # 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 2.287777 0.771761 -0.490991 2 6 0 2.288100 -0.771343 -0.491087 3 1 0 1.930861 1.138024 -1.475770 4 1 0 3.334326 1.134196 -0.401632 5 1 0 1.931756 -1.137625 -1.476063 6 1 0 3.334764 -1.133359 -0.401328 7 6 0 0.792691 0.730732 1.515153 8 1 0 0.212657 1.225570 2.290968 9 6 0 1.471930 1.420973 0.587185 10 1 0 1.470825 2.509546 0.566992 11 6 0 0.792732 -0.731200 1.514862 12 1 0 0.212639 -1.226381 2.290415 13 6 0 1.472110 -1.421033 0.586693 14 1 0 1.471072 -2.509598 0.566067 15 6 0 -2.455333 -0.000311 0.355783 16 6 0 -1.067666 -0.672414 -1.335999 17 6 0 -1.067861 0.672989 -1.335683 18 1 0 -2.073973 -0.000501 1.385555 19 1 0 -0.591455 -1.449457 -1.891284 20 1 0 -0.591890 1.450432 -1.890612 21 1 0 -3.545457 -0.000437 0.233916 22 8 0 -1.917194 1.166861 -0.333160 23 8 0 -1.916864 -1.167003 -0.333716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543104 0.000000 3 H 1.109652 2.177820 0.000000 4 H 1.111130 2.175700 1.767343 0.000000 5 H 2.177814 1.109649 2.275649 2.877982 0.000000 6 H 2.175707 1.111133 2.878289 2.267556 1.767344 7 C 2.502315 2.918471 3.225979 3.208856 3.706157 8 H 3.500195 4.004367 4.141040 4.123502 4.767653 9 C 1.499849 2.575860 2.132244 2.128032 3.318864 10 H 2.192404 3.542838 2.503115 2.510469 4.205757 11 C 2.918475 2.502313 3.705836 3.689492 3.226173 12 H 4.004371 3.500193 4.767268 4.750197 4.141207 13 C 2.575861 1.499849 3.318581 3.312678 2.132265 14 H 3.542837 2.192405 4.205431 4.205400 2.502965 15 C 4.879571 4.879737 4.887646 5.948187 4.888322 16 C 3.749490 3.461911 3.505479 4.849166 3.038514 17 C 3.461729 3.749921 3.037798 4.523761 3.506527 18 H 4.810684 4.810787 5.051943 5.807864 5.052502 19 H 3.896743 3.272954 3.637277 4.930120 2.576090 20 H 3.272922 3.897345 2.575648 4.210966 3.638500 21 H 5.928608 5.928770 5.848861 7.001623 5.849537 22 O 4.226440 4.633150 4.014215 5.252068 4.629395 23 O 4.632769 4.226468 4.628437 5.733684 4.014685 6 7 8 9 10 6 H 0.000000 7 C 3.689155 0.000000 8 H 4.749795 1.087747 0.000000 9 C 3.312389 1.341239 2.127634 0.000000 10 H 4.205076 2.126747 2.490718 1.088760 0.000000 11 C 3.208651 1.461932 2.183524 2.440029 3.443937 12 H 4.123323 2.183525 2.451951 3.390470 4.302367 13 C 2.128008 2.440029 3.390470 2.842007 3.930629 14 H 2.510624 3.443937 4.302368 3.930628 5.019143 15 C 5.948296 3.525368 3.516517 4.182939 4.664622 16 C 4.524098 3.682229 4.289110 3.811883 4.493348 17 C 4.849641 3.404740 3.885572 3.272222 3.665793 18 H 5.807818 2.961294 2.748035 3.902744 4.419952 19 H 4.211304 4.274681 5.029274 4.317376 5.096059 20 H 4.930776 3.746234 4.264208 3.224856 3.378806 21 H 7.001748 4.582107 4.456229 5.226794 5.619078 22 O 5.733997 3.309071 3.380201 3.521046 3.753898 23 O 5.252171 3.789644 4.141042 4.362293 5.079835 11 12 13 14 15 11 C 0.000000 12 H 1.087747 0.000000 13 C 1.341239 2.127634 0.000000 14 H 2.126748 2.490718 1.088760 0.000000 15 C 3.525279 3.516265 4.182891 4.664482 0.000000 16 C 3.404695 3.885477 3.272253 3.665827 2.288989 17 C 3.682277 4.289040 3.812074 4.493516 2.288988 18 H 2.961190 2.747753 3.902666 4.419782 1.098120 19 H 3.746158 4.264145 3.224822 3.378830 3.259352 20 H 4.274804 5.029272 4.317690 5.096363 3.259350 21 H 4.582000 4.455941 5.226713 5.618877 1.096915 22 O 3.789660 4.140886 4.362420 5.079893 1.458261 23 O 3.308939 3.379995 3.520913 3.753702 1.458262 16 17 18 19 20 16 C 0.000000 17 C 1.345403 0.000000 18 H 2.978419 2.978421 0.000000 19 H 1.067199 2.245090 3.877500 0.000000 20 H 2.245091 1.067199 3.877506 2.899889 0.000000 21 H 3.009258 3.009257 1.868566 3.916919 3.916912 22 O 2.260601 1.403684 2.083578 3.321213 2.064582 23 O 1.403684 2.260600 2.083579 2.064584 3.321212 21 22 23 21 H 0.000000 22 O 2.082162 0.000000 23 O 2.082161 2.333864 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): 1.7632575 0.8363609 0.8047994 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 365.2663029914 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000389 0.000000 0.000204 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) = -0.554674855119E-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376305 0.000000523 0.000169204 2 6 0.000377060 -0.000000549 0.000169780 3 1 0.000023288 -0.000000837 0.000018221 4 1 0.000030660 0.000000249 0.000004985 5 1 0.000023531 0.000000727 0.000018181 6 1 0.000030788 -0.000000178 0.000005230 7 6 0.000478821 -0.000000429 0.000245967 8 1 0.000043746 -0.000000290 0.000022999 9 6 0.000466376 0.000000623 0.000234808 10 1 0.000042326 -0.000000226 0.000022026 11 6 0.000478298 0.000000416 0.000245599 12 1 0.000043633 0.000000286 0.000022928 13 6 0.000465808 -0.000000659 0.000234466 14 1 0.000042215 0.000000212 0.000021955 15 6 -0.000252212 -0.000000020 -0.000052764 16 6 -0.000642621 -0.000000008 -0.000361224 17 6 -0.000642746 0.000000127 -0.000361278 18 1 0.000001836 0.000000014 -0.000027686 19 1 -0.000064338 0.000001120 -0.000037085 20 1 -0.000064364 -0.000001110 -0.000037094 21 1 -0.000010796 -0.000000015 0.000025171 22 8 -0.000623955 -0.000006873 -0.000292252 23 8 -0.000623660 0.000006898 -0.000292137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642746 RMS 0.000228193 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28262 # 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 2.295566 0.771756 -0.487484 2 6 0 2.295907 -0.771339 -0.487566 3 1 0 1.936323 1.137869 -1.471519 4 1 0 3.342225 1.134328 -0.400342 5 1 0 1.937291 -1.137498 -1.471809 6 1 0 3.342686 -1.133466 -0.399968 7 6 0 0.802636 0.730726 1.520223 8 1 0 0.223480 1.225491 2.296736 9 6 0 1.481551 1.420968 0.592041 10 1 0 1.481210 2.509557 0.572388 11 6 0 0.802665 -0.731195 1.519923 12 1 0 0.223431 -1.226302 2.296161 13 6 0 1.481719 -1.421029 0.591540 14 1 0 1.481427 -2.509610 0.571442 15 6 0 -2.460694 -0.000311 0.354646 16 6 0 -1.080892 -0.672416 -1.343523 17 6 0 -1.081090 0.672993 -1.343208 18 1 0 -2.072692 -0.000498 1.381984 19 1 0 -0.606861 -1.449404 -1.900769 20 1 0 -0.607303 1.450383 -1.900100 21 1 0 -3.551533 -0.000441 0.239638 22 8 0 -1.926838 1.166849 -0.337690 23 8 0 -1.926504 -1.166990 -0.338244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543095 0.000000 3 H 1.109694 2.177737 0.000000 4 H 1.111102 2.175766 1.767482 0.000000 5 H 2.177730 1.109690 2.275367 2.878033 0.000000 6 H 2.175774 1.111106 2.878375 2.267795 1.767483 7 C 2.502281 2.918437 3.225140 3.209514 3.705396 8 H 3.500185 4.004326 4.140200 4.124211 4.766844 9 C 1.499824 2.575837 2.131958 2.128167 3.318573 10 H 2.192364 3.542812 2.503240 2.510146 4.205682 11 C 2.918441 2.502278 3.705038 3.690117 3.225356 12 H 4.004329 3.500183 4.766415 4.750850 4.140386 13 C 2.575839 1.499823 3.318258 3.312879 2.131982 14 H 3.542811 2.192364 4.205320 4.205380 2.503073 15 C 4.891552 4.891734 4.895313 5.960813 4.896061 16 C 3.770796 3.485000 3.520951 4.870101 3.056500 17 C 3.484799 3.771251 3.055709 4.546157 3.522079 18 H 4.813831 4.813946 5.050798 5.812560 5.051423 19 H 3.918547 3.298936 3.653220 4.951993 2.598846 20 H 3.298889 3.919175 2.598341 4.236500 3.654521 21 H 5.942522 5.942699 5.860066 7.015781 5.860814 22 O 4.243493 4.648722 4.026217 5.269536 4.639799 23 O 4.648320 4.243535 4.638762 5.749732 4.026754 6 7 8 9 10 6 H 0.000000 7 C 3.689743 0.000000 8 H 4.750405 1.087744 0.000000 9 C 3.312558 1.341224 2.127660 0.000000 10 H 4.205020 2.126757 2.490801 1.088767 0.000000 11 C 3.209286 1.461921 2.183464 2.440011 3.443940 12 H 4.124013 2.183464 2.451793 3.390417 4.302330 13 C 2.128140 2.440011 3.390417 2.841997 3.930633 14 H 2.510318 3.443940 4.302331 3.930632 5.019168 15 C 5.960932 3.541512 3.532577 4.197343 4.678190 16 C 4.546528 3.703717 4.307543 3.833377 4.512209 17 C 4.870606 3.427972 3.905938 3.297239 3.688883 18 H 5.812512 2.970069 2.759027 3.908609 4.425613 19 H 4.236879 4.294511 5.046145 4.337580 5.113699 20 H 4.952685 3.768878 4.284181 3.251914 3.405427 21 H 7.015918 4.597096 4.470491 5.241806 5.633766 22 O 5.750063 3.330476 3.401104 3.542047 3.774374 23 O 5.269658 3.808336 4.158066 4.379246 5.094974 11 12 13 14 15 11 C 0.000000 12 H 1.087744 0.000000 13 C 1.341224 2.127660 0.000000 14 H 2.126758 2.490801 1.088767 0.000000 15 C 3.541409 3.532289 4.197283 4.678024 0.000000 16 C 3.427910 3.905809 3.297252 3.688882 2.288964 17 C 3.703755 4.307448 3.833559 4.512355 2.288964 18 H 2.969954 2.758713 3.908523 4.425425 1.098167 19 H 3.768782 4.284084 3.251857 3.405409 3.259365 20 H 4.294630 5.046124 4.337890 5.113986 3.259364 21 H 4.596974 4.470165 5.241711 5.633535 1.096885 22 O 3.808344 4.157885 4.379366 5.095012 1.458285 23 O 3.330325 3.400857 3.541894 3.774142 1.458285 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.977168 2.977170 0.000000 19 H 1.067211 2.245069 3.876139 0.000000 20 H 2.245070 1.067211 3.876145 2.899787 0.000000 21 H 3.010318 3.010316 1.868670 3.918153 3.918145 22 O 2.260579 1.403656 2.083568 3.321194 2.064628 23 O 1.403655 2.260578 2.083569 2.064630 3.321194 21 22 23 21 H 0.000000 22 O 2.082188 0.000000 23 O 2.082187 2.333839 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): 1.7602490 0.8288191 0.7984366 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 364.7489706359 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000383 0.000000 0.000196 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) = -0.556004298414E-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330091 0.000000550 0.000147508 2 6 0.000331004 -0.000000565 0.000148203 3 1 0.000020815 -0.000000732 0.000015963 4 1 0.000026770 0.000000176 0.000004468 5 1 0.000021102 0.000000600 0.000015914 6 1 0.000026929 -0.000000090 0.000004756 7 6 0.000422613 -0.000000324 0.000216826 8 1 0.000038650 -0.000000243 0.000020234 9 6 0.000408375 0.000000504 0.000204367 10 1 0.000036833 -0.000000209 0.000019014 11 6 0.000422033 0.000000302 0.000216413 12 1 0.000038521 0.000000236 0.000020154 13 6 0.000407759 -0.000000545 0.000203995 14 1 0.000036710 0.000000194 0.000018933 15 6 -0.000228750 -0.000000012 -0.000053638 16 6 -0.000563883 -0.000000032 -0.000314284 17 6 -0.000564022 0.000000150 -0.000314351 18 1 -0.000000777 0.000000013 -0.000024601 19 1 -0.000056680 0.000001106 -0.000032030 20 1 -0.000056707 -0.000001097 -0.000032038 21 1 -0.000009684 -0.000000013 0.000019946 22 8 -0.000544000 -0.000006142 -0.000252936 23 8 -0.000543701 0.000006174 -0.000252816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564022 RMS 0.000199902 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005746179 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54052 # 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 2.303368 0.771751 -0.483990 2 6 0 2.303735 -0.771336 -0.484053 3 1 0 1.941864 1.137720 -1.467296 4 1 0 3.350132 1.134456 -0.399017 5 1 0 1.942933 -1.137387 -1.467581 6 1 0 3.350626 -1.133560 -0.398548 7 6 0 0.812643 0.730720 1.525316 8 1 0 0.234377 1.225414 2.302534 9 6 0 1.491163 1.420962 0.596866 10 1 0 1.491528 2.509567 0.577708 11 6 0 0.812656 -0.731190 1.525005 12 1 0 0.234289 -1.226225 2.301929 13 6 0 1.491316 -1.421025 0.596354 14 1 0 1.491706 -2.509620 0.576735 15 6 0 -2.466234 -0.000311 0.353357 16 6 0 -1.094131 -0.672417 -1.351007 17 6 0 -1.094332 0.672998 -1.350694 18 1 0 -2.071980 -0.000495 1.378357 19 1 0 -0.622292 -1.449354 -1.910207 20 1 0 -0.622743 1.450338 -1.909543 21 1 0 -3.557711 -0.000446 0.244827 22 8 0 -1.936442 1.166839 -0.342159 23 8 0 -1.936101 -1.166979 -0.342710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543087 0.000000 3 H 1.109733 2.177662 0.000000 4 H 1.111076 2.175826 1.767611 0.000000 5 H 2.177653 1.109729 2.275107 2.878074 0.000000 6 H 2.175835 1.111080 2.878462 2.268016 1.767611 7 C 2.502251 2.918406 3.224362 3.210126 3.704702 8 H 3.500179 4.004288 4.139422 4.124873 4.766105 9 C 1.499801 2.575817 2.131694 2.128293 3.318311 10 H 2.192326 3.542787 2.503359 2.509846 4.205621 11 C 2.918410 2.502248 3.704295 3.690702 3.224608 12 H 4.004291 3.500176 4.765617 4.751464 4.139634 13 C 2.575818 1.499800 3.317954 3.313071 2.131722 14 H 3.542786 2.192326 4.205210 4.205369 2.503170 15 C 4.903706 4.903911 4.903184 5.973598 4.904030 16 C 3.792142 3.508117 3.536578 4.891068 3.074661 17 C 3.507890 3.792628 3.073768 4.568576 3.537815 18 H 4.817507 4.817639 5.050170 5.817771 5.050882 19 H 3.940418 3.324945 3.669335 4.973924 2.621759 20 H 3.324877 3.941082 2.621168 4.262065 3.670741 21 H 5.956485 5.956684 5.871295 7.029995 5.872143 22 O 4.260540 4.664307 4.038321 5.286978 4.650331 23 O 4.663876 4.260601 4.649187 5.765764 4.038950 6 7 8 9 10 6 H 0.000000 7 C 3.690278 0.000000 8 H 4.750959 1.087741 0.000000 9 C 3.312708 1.341210 2.127687 0.000000 10 H 4.204961 2.126767 2.490883 1.088773 0.000000 11 C 3.209868 1.461910 2.183405 2.439995 3.443943 12 H 4.124649 2.183405 2.451639 3.390366 4.302294 13 C 2.128263 2.439994 3.390366 2.841987 3.930635 14 H 2.510041 3.443943 4.302295 3.930635 5.019187 15 C 5.973732 3.557939 3.548942 4.211925 4.691876 16 C 4.568993 3.725294 4.326090 3.854892 4.531070 17 C 4.891614 3.451278 3.926411 3.322232 3.711925 18 H 5.817722 2.979483 2.770602 3.915004 4.431707 19 H 4.262502 4.314462 5.063146 4.357846 5.131375 20 H 4.974665 3.791627 4.304281 3.278955 3.431985 21 H 7.030150 4.612401 4.485177 5.256944 5.648520 22 O 5.766117 3.351884 3.422029 3.562979 3.794739 23 O 5.287128 3.827058 4.175144 4.396178 5.110068 11 12 13 14 15 11 C 0.000000 12 H 1.087741 0.000000 13 C 1.341210 2.127687 0.000000 14 H 2.126768 2.490883 1.088773 0.000000 15 C 3.557817 3.548609 4.211849 4.691675 0.000000 16 C 3.451194 3.926238 3.322222 3.711880 2.288941 17 C 3.725318 4.325961 3.855062 4.531185 2.288940 18 H 2.979353 2.770248 3.914908 4.431497 1.098209 19 H 3.791506 4.304139 3.278870 3.431914 3.259381 20 H 4.314575 5.063101 4.358152 5.131641 3.259380 21 H 4.612261 4.484804 5.256832 5.648250 1.096859 22 O 3.827055 4.174928 4.396290 5.110080 1.458307 23 O 3.351707 3.421727 3.562803 3.794460 1.458308 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 2.976088 2.976089 0.000000 19 H 1.067224 2.245051 3.874976 0.000000 20 H 2.245052 1.067223 3.874982 2.899692 0.000000 21 H 3.011222 3.011221 1.868766 3.919208 3.919199 22 O 2.260559 1.403628 2.083558 3.321179 2.064672 23 O 1.403627 2.260558 2.083559 2.064674 3.321178 21 22 23 21 H 0.000000 22 O 2.082215 0.000000 23 O 2.082214 2.333817 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): 1.7573175 0.8213512 0.7921031 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 364.2344815176 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000377 0.000000 0.000189 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) = -0.557166455693E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-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 0.000288302 0.000000562 0.000128172 2 6 0.000289412 -0.000000560 0.000129010 3 1 0.000018548 -0.000000649 0.000013934 4 1 0.000023257 0.000000122 0.000004017 5 1 0.000018890 0.000000489 0.000013870 6 1 0.000023457 -0.000000019 0.000004362 7 6 0.000370523 -0.000000231 0.000189759 8 1 0.000033914 -0.000000197 0.000017667 9 6 0.000355697 0.000000406 0.000176962 10 1 0.000031907 -0.000000194 0.000016345 11 6 0.000369854 0.000000200 0.000189279 12 1 0.000033763 0.000000187 0.000017575 13 6 0.000355012 -0.000000454 0.000176551 14 1 0.000031768 0.000000176 0.000016253 15 6 -0.000205058 -0.000000007 -0.000052293 16 6 -0.000492600 -0.000000062 -0.000272206 17 6 -0.000492731 0.000000181 -0.000272266 18 1 -0.000002555 0.000000014 -0.000021832 19 1 -0.000049749 0.000001098 -0.000027502 20 1 -0.000049781 -0.000001091 -0.000027514 21 1 -0.000008442 -0.000000013 0.000015802 22 8 -0.000471852 -0.000005548 -0.000218038 23 8 -0.000471535 0.000005589 -0.000217905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492731 RMS 0.000174222 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005929284 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79841 # 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 2.311191 0.771747 -0.480504 2 6 0 2.311594 -0.771334 -0.480540 3 1 0 1.947495 1.137574 -1.463097 4 1 0 3.358052 1.134583 -0.397645 5 1 0 1.948704 -1.137293 -1.463376 6 1 0 3.358593 -1.133638 -0.397044 7 6 0 0.822696 0.730715 1.530422 8 1 0 0.245325 1.225338 2.308345 9 6 0 1.500765 1.420957 0.601659 10 1 0 1.501781 2.509574 0.582957 11 6 0 0.822689 -0.731186 1.530096 12 1 0 0.245183 -1.226151 2.307701 13 6 0 1.500897 -1.421020 0.601133 14 1 0 1.501908 -2.509629 0.581947 15 6 0 -2.471921 -0.000312 0.351942 16 6 0 -1.107387 -0.672419 -1.358460 17 6 0 -1.107593 0.673003 -1.358149 18 1 0 -2.071752 -0.000491 1.374689 19 1 0 -0.637761 -1.449308 -1.919610 20 1 0 -0.638222 1.450297 -1.918952 21 1 0 -3.563971 -0.000451 0.249564 22 8 0 -1.946005 1.166830 -0.346569 23 8 0 -1.945657 -1.166969 -0.347117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543080 0.000000 3 H 1.109771 2.177593 0.000000 4 H 1.111051 2.175882 1.767729 0.000000 5 H 2.177583 1.109766 2.274867 2.878101 0.000000 6 H 2.175893 1.111056 2.878553 2.268222 1.767729 7 C 2.502224 2.918379 3.223641 3.210697 3.704075 8 H 3.500175 4.004253 4.138702 4.125491 4.765438 9 C 1.499780 2.575798 2.131452 2.128410 3.318081 10 H 2.192290 3.542764 2.503473 2.509566 4.205575 11 C 2.918383 2.502221 3.703600 3.691252 3.223928 12 H 4.004257 3.500172 4.764869 4.752043 4.138949 13 C 2.575799 1.499779 3.317664 3.313259 2.131485 14 H 3.542763 2.192291 4.205097 4.205372 2.503253 15 C 4.916014 4.916250 4.911251 5.986522 4.912233 16 C 3.813541 3.531283 3.552369 4.912084 3.093026 17 C 3.531019 3.814072 3.091990 4.591035 3.553758 18 H 4.821647 4.821804 5.050006 5.823429 5.050842 19 H 3.962376 3.351009 3.685635 4.995937 2.644863 20 H 3.350910 3.963090 2.644151 4.287686 3.687189 21 H 5.970495 5.970726 5.882564 7.044258 5.883550 22 O 4.277586 4.679911 4.050535 5.304400 4.661008 23 O 4.679441 4.277677 4.659717 5.781784 4.051292 6 7 8 9 10 6 H 0.000000 7 C 3.690760 0.000000 8 H 4.751456 1.087738 0.000000 9 C 3.312837 1.341198 2.127715 0.000000 10 H 4.204896 2.126778 2.490965 1.088778 0.000000 11 C 3.210397 1.461901 2.183347 2.439979 3.443946 12 H 4.125231 2.183348 2.451489 3.390316 4.302258 13 C 2.128375 2.439979 3.390316 2.841977 3.930636 14 H 2.509792 3.443946 4.302259 3.930635 5.019203 15 C 5.986678 3.574594 3.565552 4.226653 4.705656 16 C 4.591517 3.746951 4.344740 3.876434 4.549938 17 C 4.912687 3.474649 3.946978 3.347210 3.734931 18 H 5.823377 2.989439 2.782664 3.921858 4.438176 19 H 4.288205 4.334531 5.080273 4.378185 5.149099 20 H 4.996745 3.814480 4.324500 3.305995 3.458500 21 H 7.044438 4.627964 4.500208 5.272183 5.663322 22 O 5.782168 3.373277 3.442952 3.583844 3.814997 23 O 5.304591 3.845795 4.192256 4.413090 5.125118 11 12 13 14 15 11 C 0.000000 12 H 1.087737 0.000000 13 C 1.341198 2.127714 0.000000 14 H 2.126778 2.490964 1.088778 0.000000 15 C 3.574448 3.565155 4.226558 4.705411 0.000000 16 C 3.474536 3.946746 3.347171 3.734828 2.288920 17 C 3.746958 4.344565 3.876588 4.550013 2.288920 18 H 2.989290 2.782255 3.921749 4.437935 1.098247 19 H 3.814327 4.324298 3.305874 3.458360 3.259399 20 H 4.334635 5.080194 4.378484 5.149336 3.259398 21 H 4.627798 4.499768 5.272049 5.663001 1.096838 22 O 3.845777 4.191993 4.413189 5.125095 1.458329 23 O 3.373066 3.442578 3.583638 3.814657 1.458330 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 2.975162 2.975163 0.000000 19 H 1.067237 2.245036 3.873991 0.000000 20 H 2.245037 1.067237 3.873998 2.899605 0.000000 21 H 3.011990 3.011988 1.868855 3.920103 3.920094 22 O 2.260539 1.403600 2.083549 3.321165 2.064712 23 O 1.403599 2.260538 2.083551 2.064714 3.321164 21 22 23 21 H 0.000000 22 O 2.082242 0.000000 23 O 2.082241 2.333799 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): 1.7544616 0.8139592 0.7858021 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 363.7230196762 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558176921619E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.48D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 0.000250594 0.000000561 0.000110952 2 6 0.000251967 -0.000000538 0.000111985 3 1 0.000016472 -0.000000583 0.000012111 4 1 0.000020095 0.000000085 0.000003620 5 1 0.000016886 0.000000386 0.000012025 6 1 0.000020351 0.000000041 0.000004041 7 6 0.000322475 -0.000000151 0.000164764 8 1 0.000029528 -0.000000155 0.000015289 9 6 0.000307966 0.000000328 0.000152335 10 1 0.000027488 -0.000000180 0.000013975 11 6 0.000321682 0.000000109 0.000164190 12 1 0.000029347 0.000000141 0.000015181 13 6 0.000307179 -0.000000382 0.000151864 14 1 0.000027325 0.000000157 0.000013867 15 6 -0.000181575 0.000000001 -0.000049325 16 6 -0.000428210 -0.000000082 -0.000234555 17 6 -0.000428361 0.000000207 -0.000234634 18 1 -0.000003675 0.000000014 -0.000019372 19 1 -0.000043503 0.000001098 -0.000023456 20 1 -0.000043538 -0.000001094 -0.000023468 21 1 -0.000007101 -0.000000012 0.000012540 22 8 -0.000406867 -0.000005083 -0.000187038 23 8 -0.000406525 0.000005133 -0.000186889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428361 RMS 0.000150965 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006221966 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05630 # 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 2.319041 0.771742 -0.477018 2 6 0 2.319497 -0.771332 -0.477016 3 1 0 1.953227 1.137426 -1.458918 4 1 0 3.365991 1.134713 -0.396214 5 1 0 1.954636 -1.137221 -1.459187 6 1 0 3.366601 -1.133698 -0.395425 7 6 0 0.832779 0.730710 1.535529 8 1 0 0.256301 1.225265 2.314152 9 6 0 1.510354 1.420950 0.606420 10 1 0 1.511972 2.509579 0.588137 11 6 0 0.832742 -0.731182 1.535182 12 1 0 0.256083 -1.226079 2.313453 13 6 0 1.510459 -1.421016 0.605874 14 1 0 1.512030 -2.509636 0.587077 15 6 0 -2.477723 -0.000312 0.350428 16 6 0 -1.120672 -0.672420 -1.365891 17 6 0 -1.120883 0.673009 -1.365583 18 1 0 -2.071926 -0.000486 1.370992 19 1 0 -0.653283 -1.449265 -1.928994 20 1 0 -0.653759 1.450260 -1.928343 21 1 0 -3.570290 -0.000457 0.253930 22 8 0 -1.955527 1.166822 -0.350923 23 8 0 -1.955171 -1.166960 -0.351467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543074 0.000000 3 H 1.109807 2.177531 0.000000 4 H 1.111027 2.175934 1.767838 0.000000 5 H 2.177519 1.109801 2.274647 2.878110 0.000000 6 H 2.175946 1.111033 2.878654 2.268411 1.767837 7 C 2.502200 2.918354 3.222969 3.211232 3.703519 8 H 3.500173 4.004221 4.138034 4.126070 4.764847 9 C 1.499761 2.575781 2.131230 2.128519 3.317885 10 H 2.192258 3.542742 2.503586 2.509301 4.205549 11 C 2.918359 2.502197 3.702947 3.691775 3.223315 12 H 4.004225 3.500170 4.764162 4.752596 4.138332 13 C 2.575782 1.499760 3.317384 3.313447 2.131270 14 H 3.542741 2.192259 4.204975 4.205391 2.503322 15 C 4.928456 4.928737 4.919502 5.999563 4.920679 16 C 3.835013 3.554524 3.568340 4.933168 3.111634 17 C 3.554205 3.835607 3.110394 4.613555 3.569946 18 H 4.826186 4.826379 5.050256 5.829463 5.051266 19 H 3.984447 3.377166 3.702139 5.018059 2.668208 20 H 3.377021 3.985231 2.667321 4.313396 3.703902 21 H 5.984547 5.984824 5.893884 7.058562 5.895067 22 O 4.294639 4.695548 4.062865 5.321808 4.671856 23 O 4.695021 4.294772 4.670355 5.797799 4.063806 6 7 8 9 10 6 H 0.000000 7 C 3.691185 0.000000 8 H 4.751892 1.087734 0.000000 9 C 3.312940 1.341187 2.127743 0.000000 10 H 4.204820 2.126789 2.491044 1.088783 0.000000 11 C 3.210872 1.461892 2.183292 2.439966 3.443949 12 H 4.125758 2.183293 2.451344 3.390269 4.302222 13 C 2.128477 2.439965 3.390269 2.841966 3.930635 14 H 2.509572 3.443949 4.302223 3.930634 5.019215 15 C 5.999749 3.591418 3.582336 4.241495 4.719505 16 C 4.614131 3.768684 4.363482 3.898013 4.568825 17 C 4.933854 3.498082 3.967627 3.372183 3.757917 18 H 5.829406 2.999839 2.795113 3.929095 4.444954 19 H 4.314033 4.354720 5.097522 4.398612 5.166887 20 H 5.018961 3.837442 4.344835 3.333057 3.485000 21 H 7.058779 4.643718 4.515496 5.287494 5.678148 22 O 5.798226 3.394635 3.463845 3.604639 3.835151 23 O 5.322058 3.864527 4.209379 4.429977 5.140124 11 12 13 14 15 11 C 0.000000 12 H 1.087734 0.000000 13 C 1.341187 2.127742 0.000000 14 H 2.126789 2.491043 1.088783 0.000000 15 C 3.591239 3.581852 4.241374 4.719199 0.000000 16 C 3.497928 3.967312 3.372106 3.757734 2.288901 17 C 3.768665 4.363241 3.898146 4.568845 2.288901 18 H 2.999663 2.794627 3.928969 4.444671 1.098281 19 H 3.837242 4.344550 3.332886 3.484764 3.259419 20 H 4.354811 5.097395 4.398900 5.167084 3.259418 21 H 4.643518 4.514965 5.287330 5.677759 1.096820 22 O 3.864487 4.209049 4.430060 5.140053 1.458350 23 O 3.394379 3.463371 3.604391 3.834727 1.458350 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 2.974375 2.974377 0.000000 19 H 1.067251 2.245023 3.873166 0.000000 20 H 2.245024 1.067251 3.873174 2.899525 0.000000 21 H 3.012637 3.012635 1.868936 3.920859 3.920848 22 O 2.260521 1.403572 2.083542 3.321153 2.064750 23 O 1.403572 2.260520 2.083544 2.064752 3.321152 21 22 23 21 H 0.000000 22 O 2.082270 0.000000 23 O 2.082269 2.333782 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): 1.7516803 0.8066450 0.7795368 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 363.2147576062 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559050158238E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.39D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-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 0.000216629 0.000000550 0.000095623 2 6 0.000218361 -0.000000499 0.000096922 3 1 0.000014564 -0.000000536 0.000010475 4 1 0.000017255 0.000000064 0.000003261 5 1 0.000015081 0.000000286 0.000010356 6 1 0.000017590 0.000000092 0.000003788 7 6 0.000278356 -0.000000091 0.000141801 8 1 0.000025486 -0.000000119 0.000013100 9 6 0.000264861 0.000000263 0.000130271 10 1 0.000023531 -0.000000165 0.000011877 11 6 0.000277389 0.000000036 0.000141096 12 1 0.000025261 0.000000099 0.000012969 13 6 0.000263914 -0.000000330 0.000129707 14 1 0.000023334 0.000000137 0.000011745 15 6 -0.000158677 0.000000008 -0.000045240 16 6 -0.000370238 -0.000000095 -0.000200944 17 6 -0.000370425 0.000000228 -0.000201051 18 1 -0.000004288 0.000000016 -0.000017211 19 1 -0.000037897 0.000001110 -0.000019845 20 1 -0.000037934 -0.000001108 -0.000019856 21 1 -0.000005690 -0.000000011 0.000009994 22 8 -0.000348423 -0.000004729 -0.000159507 23 8 -0.000348040 0.000004793 -0.000159331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370425 RMS 0.000129956 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658163 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31420 # 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 2.326928 0.771738 -0.473525 2 6 0 2.327462 -0.771330 -0.473465 3 1 0 1.959067 1.137270 -1.454755 4 1 0 3.373957 1.134854 -0.394716 5 1 0 1.960774 -1.137175 -1.455009 6 1 0 3.374669 -1.133732 -0.393647 7 6 0 0.842874 0.730704 1.540624 8 1 0 0.267278 1.225193 2.319936 9 6 0 1.519930 1.420944 0.611149 10 1 0 1.522108 2.509583 0.593255 11 6 0 0.842794 -0.731180 1.540246 12 1 0 0.266949 -1.226010 2.319156 13 6 0 1.519996 -1.421012 0.610574 14 1 0 1.522066 -2.509642 0.592121 15 6 0 -2.483604 -0.000311 0.348846 16 6 0 -1.133997 -0.672421 -1.373312 17 6 0 -1.134216 0.673015 -1.373008 18 1 0 -2.072413 -0.000479 1.367280 19 1 0 -0.668881 -1.449225 -1.938378 20 1 0 -0.669378 1.450227 -1.937738 21 1 0 -3.576642 -0.000464 0.258007 22 8 0 -1.965007 1.166816 -0.355222 23 8 0 -1.964639 -1.166952 -0.355759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543069 0.000000 3 H 1.109840 2.177475 0.000000 4 H 1.111005 2.175981 1.767937 0.000000 5 H 2.177459 1.109833 2.274445 2.878093 0.000000 6 H 2.175996 1.111013 2.878772 2.268586 1.767936 7 C 2.502179 2.918332 3.222340 3.211738 3.703038 8 H 3.500173 4.004192 4.137411 4.126616 4.764339 9 C 1.499744 2.575765 2.131026 2.128621 3.317729 10 H 2.192227 3.542722 2.503701 2.509046 4.205551 11 C 2.918337 2.502175 3.702323 3.692282 3.222772 12 H 4.004196 3.500169 4.763482 4.753134 4.137785 13 C 2.575766 1.499743 3.317103 3.313643 2.131076 14 H 3.542720 2.192228 4.204834 4.205437 2.503372 15 C 4.941010 4.941358 4.927920 6.012696 4.929387 16 C 3.856581 3.577877 3.584503 4.954346 3.130540 17 C 3.577476 3.857269 3.128996 4.636160 3.586430 18 H 4.831055 4.831300 5.050860 5.835800 5.052128 19 H 4.006662 3.403466 3.718865 5.040327 2.691860 20 H 3.403251 4.007551 2.690713 4.339232 3.720938 21 H 5.998631 5.998977 5.905257 7.072893 5.906735 22 O 4.311704 4.711229 4.075316 5.339205 4.682912 23 O 4.710619 4.311902 4.681099 5.813814 4.076531 6 7 8 9 10 6 H 0.000000 7 C 3.691546 0.000000 8 H 4.752257 1.087731 0.000000 9 C 3.313011 1.341178 2.127771 0.000000 10 H 4.204724 2.126800 2.491122 1.088788 0.000000 11 C 3.211290 1.461884 2.183238 2.439953 3.443951 12 H 4.126227 2.183239 2.451204 3.390224 4.302188 13 C 2.128569 2.439953 3.390225 2.841956 3.930634 14 H 2.509383 3.443951 4.302189 3.930633 5.019225 15 C 6.012928 3.608348 3.599223 4.256413 4.733396 16 C 4.636876 3.790488 4.382304 3.919642 4.587748 17 C 4.955152 3.521571 3.988348 3.397171 3.780903 18 H 5.835738 3.010577 2.807843 3.936637 4.451979 19 H 4.340049 4.375036 5.114894 4.419146 5.184762 20 H 5.041367 3.860521 4.365290 3.360171 3.511520 21 H 7.073166 4.659596 4.530950 5.302844 5.692976 22 O 5.814305 3.415936 3.484677 3.625360 3.855204 23 O 5.339545 3.883232 4.226483 4.446834 5.155089 11 12 13 14 15 11 C 0.000000 12 H 1.087730 0.000000 13 C 1.341179 2.127770 0.000000 14 H 2.126800 2.491120 1.088788 0.000000 15 C 3.608120 3.598611 4.256255 4.733003 0.000000 16 C 3.521359 3.987911 3.397039 3.780605 2.288886 17 C 3.790432 4.381967 3.919744 4.587687 2.288885 18 H 3.010361 2.807242 3.936486 4.451634 1.098311 19 H 3.860255 4.364882 3.359931 3.511148 3.259442 20 H 4.375108 5.114695 4.419420 5.184899 3.259440 21 H 4.659345 4.530286 5.302638 5.692488 1.096806 22 O 3.883160 4.226055 4.446893 5.154947 1.458370 23 O 3.415613 3.484056 3.625055 3.854660 1.458370 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 2.973714 2.973716 0.000000 19 H 1.067266 2.245012 3.872485 0.000000 20 H 2.245014 1.067265 3.872494 2.899452 0.000000 21 H 3.013177 3.013175 1.869008 3.921490 3.921478 22 O 2.260504 1.403546 2.083538 3.321143 2.064784 23 O 1.403545 2.260503 2.083540 2.064787 3.321142 21 22 23 21 H 0.000000 22 O 2.082297 0.000000 23 O 2.082296 2.333768 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): 1.7489726 0.7994103 0.7733100 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 362.7098672516 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000364 0.000000 0.000175 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) = -0.559799588825E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 0.000186062 0.000000531 0.000081960 2 6 0.000188324 -0.000000438 0.000083647 3 1 0.000012800 -0.000000509 0.000009011 4 1 0.000014705 0.000000061 0.000002921 5 1 0.000013467 0.000000182 0.000008842 6 1 0.000015156 0.000000139 0.000003603 7 6 0.000238042 -0.000000050 0.000120828 8 1 0.000021783 -0.000000088 0.000011103 9 6 0.000226084 0.000000216 0.000110580 10 1 0.000020007 -0.000000153 0.000010029 11 6 0.000236813 -0.000000023 0.000119929 12 1 0.000021491 0.000000060 0.000010937 13 6 0.000224890 -0.000000298 0.000109878 14 1 0.000019758 0.000000116 0.000009863 15 6 -0.000136643 0.000000019 -0.000040438 16 6 -0.000318250 -0.000000102 -0.000171019 17 6 -0.000318456 0.000000251 -0.000171144 18 1 -0.000004521 0.000000019 -0.000015335 19 1 -0.000032887 0.000001133 -0.000016621 20 1 -0.000032933 -0.000001136 -0.000016635 21 1 -0.000004232 -0.000000012 0.000008020 22 8 -0.000295960 -0.000004481 -0.000135090 23 8 -0.000295501 0.000004563 -0.000134868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318456 RMS 0.000111033 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007285196 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57209 # 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 2.334859 0.771734 -0.470019 2 6 0 2.335515 -0.771330 -0.469868 3 1 0 1.965012 1.137091 -1.450603 4 1 0 3.381951 1.135018 -0.393153 5 1 0 1.967185 -1.137169 -1.450833 6 1 0 3.382824 -1.133729 -0.391649 7 6 0 0.852959 0.730698 1.545693 8 1 0 0.278228 1.225123 2.325680 9 6 0 1.529492 1.420937 0.615848 10 1 0 1.532198 2.509585 0.598317 11 6 0 0.852813 -0.731178 1.545266 12 1 0 0.277728 -1.225946 2.324774 13 6 0 1.529499 -1.421009 0.615229 14 1 0 1.532002 -2.509647 0.597070 15 6 0 -2.489524 -0.000310 0.347226 16 6 0 -1.147382 -0.672421 -1.380738 17 6 0 -1.147612 0.673022 -1.380440 18 1 0 -2.073117 -0.000470 1.363567 19 1 0 -0.684588 -1.449187 -1.947787 20 1 0 -0.685114 1.450200 -1.947165 21 1 0 -3.582993 -0.000473 0.261884 22 8 0 -1.974439 1.166812 -0.359463 23 8 0 -1.974054 -1.166944 -0.359991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543064 0.000000 3 H 1.109873 2.177425 0.000000 4 H 1.110984 2.176023 1.768028 0.000000 5 H 2.177405 1.109863 2.274260 2.878034 0.000000 6 H 2.176043 1.110994 2.878923 2.268748 1.768026 7 C 2.502160 2.918313 3.221740 3.212227 3.702647 8 H 3.500174 4.004165 4.136822 4.127138 4.763931 9 C 1.499729 2.575750 2.130837 2.128718 3.317627 10 H 2.192198 3.542703 2.503826 2.508792 4.205597 11 C 2.918318 2.502156 3.701709 3.692790 3.222307 12 H 4.004170 3.500170 4.762808 4.753680 4.137312 13 C 2.575751 1.499728 3.316807 3.313863 2.130903 14 H 3.542700 2.192199 4.204659 4.205524 2.503395 15 C 4.953646 4.954101 4.936473 6.025890 4.938392 16 C 3.878272 3.601393 3.600862 4.975642 3.149830 17 C 3.600862 3.879106 3.147810 4.658875 3.603291 18 H 4.836175 4.836502 5.051741 5.842360 5.053412 19 H 4.029063 3.429979 3.735827 5.062780 2.715919 20 H 3.429651 4.030111 2.714365 4.365239 3.738383 21 H 6.012733 6.013187 5.916673 7.087232 5.918610 22 O 4.328782 4.726974 4.087877 5.356590 4.694232 23 O 4.726236 4.329084 4.691934 5.829830 4.089521 6 7 8 9 10 6 H 0.000000 7 C 3.691828 0.000000 8 H 4.752533 1.087727 0.000000 9 C 3.313036 1.341171 2.127799 0.000000 10 H 4.204591 2.126811 2.491197 1.088792 0.000000 11 C 3.211641 1.461876 2.183188 2.439941 3.443955 12 H 4.126629 2.183189 2.451070 3.390182 4.302155 13 C 2.128649 2.439941 3.390182 2.841947 3.930632 14 H 2.509234 3.443955 4.302157 3.930630 5.019233 15 C 6.026196 3.625312 3.616133 4.271369 4.747302 16 C 4.659813 3.812362 4.401201 3.941339 4.606731 17 C 4.976636 3.545118 4.009134 3.422196 3.803922 18 H 5.842290 3.021539 2.820738 3.944398 4.459180 19 H 4.366339 4.395492 5.132394 4.439818 5.202755 20 H 5.064033 3.883736 4.385873 3.387384 3.538114 21 H 7.087593 4.675516 4.546468 5.318195 5.707781 22 O 5.830419 3.437149 3.505410 3.646003 3.875162 23 O 5.357074 3.901881 4.243535 4.463656 5.170012 11 12 13 14 15 11 C 0.000000 12 H 1.087727 0.000000 13 C 1.341171 2.127797 0.000000 14 H 2.126811 2.491195 1.088792 0.000000 15 C 3.625009 3.615324 4.271154 4.746775 0.000000 16 C 3.544818 4.008509 3.421981 3.803449 2.288873 17 C 3.812248 4.400714 3.941394 4.606546 2.288872 18 H 3.021261 2.819962 3.944209 4.458742 1.098337 19 H 3.883370 4.385278 3.387038 3.537534 3.259466 20 H 4.395532 5.132084 4.440069 5.202800 3.259464 21 H 4.675188 4.545599 5.317927 5.707143 1.096794 22 O 3.901758 4.242956 4.463678 5.169762 1.458389 23 O 3.436725 3.504564 3.645612 3.874435 1.458390 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 2.973166 2.973168 0.000000 19 H 1.067281 2.245004 3.871933 0.000000 20 H 2.245006 1.067280 3.871943 2.899387 0.000000 21 H 3.013623 3.013620 1.869073 3.922011 3.921996 22 O 2.260488 1.403519 2.083535 3.321135 2.064816 23 O 1.403518 2.260486 2.083538 2.064819 3.321134 21 22 23 21 H 0.000000 22 O 2.082324 0.000000 23 O 2.082323 2.333757 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): 1.7463378 0.7922572 0.7671250 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 362.2085382506 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560437681115E-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=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-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 0.000158549 0.000000513 0.000069739 2 6 0.000161629 -0.000000352 0.000072032 3 1 0.000011149 -0.000000513 0.000007712 4 1 0.000012401 0.000000078 0.000002571 5 1 0.000012048 0.000000064 0.000007462 6 1 0.000013037 0.000000189 0.000003494 7 6 0.000201426 -0.000000030 0.000101821 8 1 0.000018414 -0.000000064 0.000009295 9 6 0.000191360 0.000000182 0.000093090 10 1 0.000016886 -0.000000142 0.000008414 11 6 0.000199777 -0.000000067 0.000100607 12 1 0.000018020 0.000000023 0.000009078 13 6 0.000189779 -0.000000289 0.000092172 14 1 0.000016554 0.000000090 0.000008193 15 6 -0.000115675 0.000000034 -0.000035243 16 6 -0.000271792 -0.000000105 -0.000144424 17 6 -0.000272054 0.000000279 -0.000144594 18 1 -0.000004474 0.000000023 -0.000013738 19 1 -0.000028439 0.000001174 -0.000013746 20 1 -0.000028495 -0.000001184 -0.000013759 21 1 -0.000002740 -0.000000012 0.000006504 22 8 -0.000248966 -0.000004334 -0.000113484 23 8 -0.000248394 0.000004445 -0.000113196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272054 RMS 0.000094047 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008180846 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.82999 # 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 2.342834 0.771730 -0.466497 2 6 0 2.343694 -0.771330 -0.466196 3 1 0 1.971032 1.136863 -1.446460 4 1 0 3.389968 1.135230 -0.391552 5 1 0 1.973976 -1.137226 -1.446648 6 1 0 3.391107 -1.133664 -0.389326 7 6 0 0.863013 0.730691 1.550722 8 1 0 0.289129 1.225055 2.331365 9 6 0 1.539043 1.420929 0.620520 10 1 0 1.542261 2.509586 0.603342 11 6 0 0.862761 -0.731179 1.550216 12 1 0 0.288349 -1.225887 2.330253 13 6 0 1.538955 -1.421008 0.619830 14 1 0 1.541817 -2.509652 0.601909 15 6 0 -2.495433 -0.000309 0.345605 16 6 0 -1.160847 -0.672419 -1.388188 17 6 0 -1.161094 0.673031 -1.387901 18 1 0 -2.073928 -0.000455 1.359868 19 1 0 -0.700443 -1.449151 -1.957255 20 1 0 -0.701014 1.450177 -1.956661 21 1 0 -3.589301 -0.000486 0.265661 22 8 0 -1.983816 1.166810 -0.363643 23 8 0 -1.983405 -1.166937 -0.364156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543060 0.000000 3 H 1.109904 2.177382 0.000000 4 H 1.110964 2.176059 1.768111 0.000000 5 H 2.177353 1.109890 2.274091 2.877902 0.000000 6 H 2.176088 1.110977 2.879139 2.268896 1.768108 7 C 2.502144 2.918294 3.221146 3.212722 3.702375 8 H 3.500177 4.004141 4.136247 4.127657 4.763661 9 C 1.499715 2.575736 2.130660 2.128811 3.317606 10 H 2.192171 3.542684 2.503977 2.508523 4.205719 11 C 2.918301 2.502138 3.701069 3.693335 3.221936 12 H 4.004146 3.500171 4.762097 4.754276 4.136929 13 C 2.575737 1.499713 3.316466 3.314136 2.130753 14 H 3.542681 2.192173 4.204416 4.205687 2.503378 15 C 4.966324 4.966955 4.945095 6.039106 4.947764 16 C 3.900110 3.625143 3.617397 4.997080 3.169634 17 C 3.624395 3.901186 3.166825 4.681721 3.620655 18 H 4.841452 4.841915 5.052788 5.849053 5.055127 19 H 4.051691 3.456800 3.753020 5.085462 2.740535 20 H 3.456282 4.053002 2.738302 4.391457 3.756373 21 H 6.026823 6.027458 5.928088 7.101548 5.930787 22 O 4.345867 4.742810 4.100513 5.373949 4.705911 23 O 4.741861 4.346344 4.702813 5.845842 4.102870 6 7 8 9 10 6 H 0.000000 7 C 3.692000 0.000000 8 H 4.752682 1.087724 0.000000 9 C 3.312986 1.341164 2.127826 0.000000 10 H 4.204390 2.126822 2.491269 1.088796 0.000000 11 C 3.211908 1.461870 2.183139 2.439931 3.443958 12 H 4.126951 2.183141 2.450943 3.390142 4.302124 13 C 2.128715 2.439931 3.390142 2.841937 3.930629 14 H 2.509136 3.443958 4.302126 3.930627 5.019238 15 C 6.039535 3.642229 3.632981 4.286315 4.761194 16 C 4.683029 3.834309 4.420172 3.963133 4.625812 17 C 4.998383 3.568731 4.029990 3.447296 3.827024 18 H 5.848970 3.032594 2.833677 3.952282 4.466482 19 H 4.393031 4.416108 5.150038 4.460671 5.220916 20 H 5.087065 3.907119 4.406612 3.414758 3.564862 21 H 7.102056 4.691386 4.561941 5.333504 5.722536 22 O 5.846592 3.458241 3.526009 3.666563 3.895038 23 O 5.374674 3.920440 4.260502 4.480433 5.184900 11 12 13 14 15 11 C 0.000000 12 H 1.087723 0.000000 13 C 1.341164 2.127824 0.000000 14 H 2.126822 2.491266 1.088796 0.000000 15 C 3.641803 3.631847 4.286009 4.760450 0.000000 16 C 3.568286 4.029057 3.446948 3.826265 2.288863 17 C 3.834100 4.419439 3.963110 4.625423 2.288862 18 H 3.032216 2.832610 3.952031 4.465891 1.098360 19 H 3.906590 4.405710 3.414244 3.563946 3.259493 20 H 4.416095 5.149542 4.460882 5.220806 3.259490 21 H 4.690933 4.560736 5.333135 5.721656 1.096786 22 O 3.920232 4.259672 4.480394 5.184472 1.458407 23 O 3.457654 3.524795 3.666034 3.894015 1.458409 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 2.972720 2.972723 0.000000 19 H 1.067296 2.244998 3.871496 0.000000 20 H 2.245000 1.067295 3.871510 2.899328 0.000000 21 H 3.013984 3.013981 1.869129 3.922434 3.922415 22 O 2.260472 1.403493 2.083535 3.321129 2.064844 23 O 1.403492 2.260471 2.083539 2.064849 3.321127 21 22 23 21 H 0.000000 22 O 2.082351 0.000000 23 O 2.082350 2.333747 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): 1.7437749 0.7851883 0.7609856 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 361.7110081178 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 -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) = -0.560976027285E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133689 0.000000504 0.000058713 2 6 0.000138129 -0.000000233 0.000062004 3 1 0.000009566 -0.000000564 0.000006581 4 1 0.000010290 0.000000121 0.000002167 5 1 0.000010847 -0.000000086 0.000006195 6 1 0.000011233 0.000000256 0.000003490 7 6 0.000168408 -0.000000036 0.000084753 8 1 0.000015386 -0.000000047 0.000007685 9 6 0.000160478 0.000000158 0.000077674 10 1 0.000014148 -0.000000137 0.000007019 11 6 0.000166075 -0.000000102 0.000083032 12 1 0.000014820 -0.000000016 0.000007381 13 6 0.000158235 -0.000000306 0.000076383 14 1 0.000013678 0.000000062 0.000006707 15 6 -0.000095901 0.000000057 -0.000029910 16 6 -0.000230487 -0.000000104 -0.000120844 17 6 -0.000230826 0.000000317 -0.000121080 18 1 -0.000004233 0.000000032 -0.000012426 19 1 -0.000024517 0.000001237 -0.000011171 20 1 -0.000024593 -0.000001259 -0.000011186 21 1 -0.000001206 -0.000000014 0.000005357 22 8 -0.000206985 -0.000004291 -0.000094458 23 8 -0.000206234 0.000004449 -0.000094065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230826 RMS 0.000078862 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009478538 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08788 # 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 2.350836 0.771724 -0.462968 2 6 0 2.352062 -0.771331 -0.462400 3 1 0 1.977024 1.136530 -1.442323 4 1 0 3.397977 1.135548 -0.390004 5 1 0 1.981348 -1.137402 -1.442438 6 1 0 3.399594 -1.133482 -0.386490 7 6 0 0.873018 0.730681 1.555701 8 1 0 0.299972 1.224987 2.336991 9 6 0 1.548593 1.420920 0.625177 10 1 0 1.552339 2.509584 0.608363 11 6 0 0.872576 -0.731183 1.555054 12 1 0 0.298692 -1.225836 2.335510 13 6 0 1.548338 -1.421008 0.624359 14 1 0 1.551455 -2.509658 0.606600 15 6 0 -2.501267 -0.000305 0.344028 16 6 0 -1.174423 -0.672415 -1.395688 17 6 0 -1.174698 0.673042 -1.395419 18 1 0 -2.074710 -0.000431 1.356198 19 1 0 -0.716500 -1.449115 -1.966826 20 1 0 -0.717145 1.450161 -1.966279 21 1 0 -3.595508 -0.000504 0.269459 22 8 0 -1.993125 1.166811 -0.367756 23 8 0 -1.992673 -1.166928 -0.368244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543056 0.000000 3 H 1.109935 2.177347 0.000000 4 H 1.110944 2.176090 1.768186 0.000000 5 H 2.177302 1.109914 2.273936 2.877630 0.000000 6 H 2.176133 1.110963 2.879487 2.269034 1.768181 7 C 2.502130 2.918277 3.220511 3.213269 3.702292 8 H 3.500180 4.004117 4.135643 4.128212 4.763611 9 C 1.499702 2.575723 2.130489 2.128908 3.317727 10 H 2.192145 3.542667 2.504186 2.508204 4.205988 11 C 2.918286 2.502122 3.700328 3.693993 3.221700 12 H 4.004125 3.500171 4.761259 4.755010 4.136670 13 C 2.575724 1.499699 3.316014 3.314525 2.130629 14 H 3.542662 2.192148 4.204032 4.205994 2.503288 15 C 4.978973 4.979921 4.953639 6.052276 4.957650 16 C 3.922112 3.649234 3.634017 5.018663 3.190187 17 C 3.648094 3.923617 3.185965 4.704691 3.638755 18 H 4.846756 4.847463 5.053805 5.855763 5.057339 19 H 4.074587 3.484072 3.770376 5.108401 2.765959 20 H 3.483206 4.076360 2.762507 4.417901 3.775150 21 H 6.040844 6.041803 5.939374 7.115781 5.943438 22 O 4.362929 4.758782 4.113113 5.391238 4.718133 23 O 4.757459 4.363724 4.713605 5.861824 4.116748 6 7 8 9 10 6 H 0.000000 7 C 3.691991 0.000000 8 H 4.752619 1.087720 0.000000 9 C 3.312800 1.341159 2.127852 0.000000 10 H 4.204047 2.126833 2.491339 1.088800 0.000000 11 C 3.212049 1.461864 2.183094 2.439921 3.443961 12 H 4.127154 2.183096 2.450823 3.390104 4.302095 13 C 2.128764 2.439922 3.390105 2.841928 3.930626 14 H 2.509124 3.443961 4.302097 3.930623 5.019242 15 C 6.052926 3.659002 3.649682 4.301197 4.775054 16 C 4.706666 3.856345 4.439242 3.985068 4.645059 17 C 5.020519 3.592432 4.050947 3.472526 3.850293 18 H 5.855661 3.043588 2.846526 3.960171 4.473803 19 H 4.420330 4.436921 5.167869 4.481765 5.239324 20 H 5.110625 3.930727 4.427569 3.442393 3.591896 21 H 7.116556 4.707099 4.577257 5.348716 5.737223 22 O 5.862860 3.479177 3.546454 3.687039 3.914865 23 O 5.392402 3.938867 4.277356 4.497156 5.199771 11 12 13 14 15 11 C 0.000000 12 H 1.087720 0.000000 13 C 1.341159 2.127849 0.000000 14 H 2.126833 2.491334 1.088800 0.000000 15 C 3.658358 3.647972 4.300731 4.773925 0.000000 16 C 3.591732 4.049467 3.471946 3.849030 2.288855 17 C 3.855965 4.438067 3.984905 4.644305 2.288855 18 H 3.043030 2.844944 3.959811 4.472940 1.098381 19 H 3.929914 4.426122 3.441586 3.590389 3.259523 20 H 4.436807 5.167037 4.481900 5.238933 3.259518 21 H 4.706424 4.575457 5.348172 5.735918 1.096779 22 O 3.938505 4.276076 4.497005 5.199023 1.458425 23 O 3.478305 3.544589 3.686269 3.913322 1.458427 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 2.972366 2.972370 0.000000 19 H 1.067311 2.244994 3.871164 0.000000 20 H 2.244996 1.067310 3.871182 2.899276 0.000000 21 H 3.014272 3.014267 1.869179 3.922771 3.922745 22 O 2.260458 1.403468 2.083537 3.321124 2.064870 23 O 1.403467 2.260456 2.083542 2.064876 3.321121 21 22 23 21 H 0.000000 22 O 2.082378 0.000000 23 O 2.082376 2.333740 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): 1.7412826 0.7782081 0.7548973 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 361.2176239358 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 -0.000027 -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) = -0.561425429561E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110973 0.000000524 0.000048528 2 6 0.000117844 -0.000000056 0.000053611 3 1 0.000007964 -0.000000715 0.000005656 4 1 0.000008262 0.000000203 0.000001621 5 1 0.000009942 -0.000000295 0.000005032 6 1 0.000009750 0.000000374 0.000003664 7 6 0.000139001 -0.000000076 0.000069689 8 1 0.000012723 -0.000000046 0.000006286 9 6 0.000133289 0.000000140 0.000064238 10 1 0.000011793 -0.000000147 0.000005845 11 6 0.000135408 -0.000000133 0.000067032 12 1 0.000011850 -0.000000053 0.000005821 13 6 0.000129869 -0.000000352 0.000062283 14 1 0.000011072 0.000000027 0.000005364 15 6 -0.000077381 0.000000101 -0.000024644 16 6 -0.000193965 -0.000000090 -0.000099975 17 6 -0.000194435 0.000000373 -0.000100326 18 1 -0.000003871 0.000000043 -0.000011418 19 1 -0.000021102 0.000001326 -0.000008854 20 1 -0.000021201 -0.000001377 -0.000008864 21 1 0.000000394 -0.000000014 0.000004504 22 8 -0.000169631 -0.000004362 -0.000077837 23 8 -0.000168548 0.000004604 -0.000077254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194435 RMS 0.000065356 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011413967 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34578 # 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 2.358792 0.771717 -0.459479 2 6 0 2.360743 -0.771335 -0.458383 3 1 0 1.982678 1.135956 -1.438201 4 1 0 3.405869 1.136105 -0.388793 5 1 0 1.989731 -1.137830 -1.438170 6 1 0 3.408436 -1.133048 -0.382733 7 6 0 0.882970 0.730665 1.560634 8 1 0 0.310805 1.224914 2.342601 9 6 0 1.558170 1.420906 0.629846 10 1 0 1.562537 2.509578 0.613466 11 6 0 0.882154 -0.731193 1.559709 12 1 0 0.308544 -1.225797 2.340392 13 6 0 1.557589 -1.421012 0.628778 14 1 0 1.560791 -2.509666 0.611052 15 6 0 -2.506937 -0.000296 0.342552 16 6 0 -1.188145 -0.672407 -1.403271 17 6 0 -1.188468 0.673057 -1.403034 18 1 0 -2.075282 -0.000384 1.352579 19 1 0 -0.732823 -1.449076 -1.976554 20 1 0 -0.733603 1.450154 -1.976097 21 1 0 -3.601531 -0.000534 0.273431 22 8 0 -2.002348 1.166817 -0.371794 23 8 0 -2.001823 -1.166917 -0.372234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543053 0.000000 3 H 1.109968 2.177323 0.000000 4 H 1.110922 2.176110 1.768256 0.000000 5 H 2.177248 1.109933 2.273796 2.877051 0.000000 6 H 2.176183 1.110954 2.880135 2.269162 1.768246 7 C 2.502118 2.918261 3.219725 3.213980 3.702569 8 H 3.500185 4.004094 4.134917 4.128901 4.763988 9 C 1.499690 2.575710 2.130311 2.129021 3.318142 10 H 2.192121 3.542651 2.504535 2.507753 4.206577 11 C 2.918274 2.502106 3.699306 3.694943 3.221701 12 H 4.004105 3.500171 4.760081 4.756097 4.136624 13 C 2.575712 1.499686 3.315296 3.315184 2.130543 14 H 3.542643 2.192125 4.203331 4.206620 2.503045 15 C 4.991450 4.993026 4.961732 6.065274 4.968397 16 C 3.944236 3.673855 3.650413 5.040322 3.211967 17 C 3.671932 3.946585 3.204946 4.727688 3.658073 18 H 4.851877 4.853068 5.054381 5.862338 5.060276 19 H 4.097745 3.512026 3.787632 5.131561 2.792674 20 H 3.510457 4.100420 2.786796 4.444479 3.795204 21 H 6.054666 6.056270 5.950184 7.129808 5.956948 22 O 4.379878 4.774986 4.125361 5.408331 4.731305 23 O 4.772931 4.381311 4.723955 5.877696 4.131533 6 7 8 9 10 6 H 0.000000 7 C 3.691623 0.000000 8 H 4.752131 1.087717 0.000000 9 C 3.312322 1.341154 2.127877 0.000000 10 H 4.203389 2.126845 2.491406 1.088804 0.000000 11 C 3.211957 1.461859 2.183052 2.439913 3.443965 12 H 4.127147 2.183055 2.450713 3.390069 4.302069 13 C 2.128782 2.439914 3.390071 2.841918 3.930623 14 H 2.509279 3.443965 4.302071 3.930618 5.019245 15 C 6.066366 3.675526 3.666197 4.315953 4.788891 16 C 4.730988 3.878512 4.458501 4.007215 4.664601 17 C 5.043269 3.616283 4.072118 3.497986 3.873901 18 H 5.862201 3.054337 2.859180 3.967919 4.481063 19 H 4.448613 4.457999 5.185989 4.503195 5.258119 20 H 5.135000 3.954673 4.448896 3.470450 3.619458 21 H 7.131114 4.722531 4.592337 5.363772 5.751859 22 O 5.879292 3.499938 3.566790 3.707443 3.934736 23 O 5.410375 3.957123 4.294115 4.513817 5.214679 11 12 13 14 15 11 C 0.000000 12 H 1.087716 0.000000 13 C 1.341154 2.127873 0.000000 14 H 2.126844 2.491397 1.088803 0.000000 15 C 3.674455 3.663352 4.315174 4.787007 0.000000 16 C 3.615086 4.069561 3.496954 3.871649 2.288851 17 C 3.877789 4.456448 4.006772 4.663121 2.288850 18 H 3.053426 2.856577 3.967344 4.479664 1.098400 19 H 3.953310 4.446383 3.469082 3.616797 3.259554 20 H 4.457676 5.184483 4.503169 5.257163 3.259548 21 H 4.721420 4.589366 5.362886 5.749722 1.096775 22 O 3.956450 4.291943 4.513442 5.213298 1.458442 23 O 3.498511 3.563649 3.706211 3.932180 1.458445 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972093 2.972098 0.000000 19 H 1.067327 2.244992 3.870922 0.000000 20 H 2.244995 1.067325 3.870950 2.899230 0.000000 21 H 3.014494 3.014488 1.869224 3.923034 3.922995 22 O 2.260445 1.403444 2.083541 3.321121 2.064893 23 O 1.403441 2.260442 2.083549 2.064902 3.321117 21 22 23 21 H 0.000000 22 O 2.082406 0.000000 23 O 2.082403 2.333734 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): 1.7388588 0.7713247 0.7488694 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 360.7290064030 Hartrees. Integral buffers will 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\endo_TS_IRC2_PM6onPM6.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 0.000002 -0.000025 -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) = -0.561796033678E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089511 0.000000610 0.000038510 2 6 0.000101261 0.000000229 0.000047175 3 1 0.000006190 -0.000001109 0.000005105 4 1 0.000006026 0.000000328 0.000000721 5 1 0.000009560 -0.000000607 0.000004032 6 1 0.000008571 0.000000658 0.000004198 7 6 0.000113389 -0.000000194 0.000056842 8 1 0.000010508 -0.000000076 0.000005129 9 6 0.000109923 0.000000099 0.000052801 10 1 0.000009863 -0.000000195 0.000004918 11 6 0.000107305 -0.000000152 0.000052311 12 1 0.000009027 -0.000000091 0.000004336 13 6 0.000104140 -0.000000441 0.000049486 14 1 0.000008644 -0.000000006 0.000004103 15 6 -0.000060110 0.000000192 -0.000019621 16 6 -0.000161919 -0.000000058 -0.000081500 17 6 -0.000162638 0.000000469 -0.000082086 18 1 -0.000003456 0.000000074 -0.000010763 19 1 -0.000018168 0.000001451 -0.000006743 20 1 -0.000018323 -0.000001563 -0.000006738 21 1 0.000002121 -0.000000018 0.000003885 22 8 -0.000136553 -0.000004570 -0.000063513 23 8 -0.000134872 0.000004973 -0.000062587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162638 RMS 0.000053436 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014449018 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60366 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60366 2 -0.04999 -11.34578 3 -0.04994 -11.08788 4 -0.04989 -10.82999 5 -0.04983 -10.57209 6 -0.04975 -10.31420 7 -0.04966 -10.05630 8 -0.04956 -9.79841 9 -0.04945 -9.54052 10 -0.04931 -9.28262 11 -0.04916 -9.02473 12 -0.04899 -8.76684 13 -0.04880 -8.50895 14 -0.04858 -8.25106 15 -0.04833 -7.99317 16 -0.04806 -7.73529 17 -0.04775 -7.47740 18 -0.04741 -7.21952 19 -0.04703 -6.96165 20 -0.04661 -6.70378 21 -0.04614 -6.44592 22 -0.04562 -6.18806 23 -0.04504 -5.93022 24 -0.04440 -5.67237 25 -0.04368 -5.41454 26 -0.04288 -5.15670 27 -0.04198 -4.89885 28 -0.04098 -4.64101 29 -0.03985 -4.38316 30 -0.03860 -4.12530 31 -0.03720 -3.86744 32 -0.03565 -3.60957 33 -0.03392 -3.35171 34 -0.03201 -3.09384 35 -0.02991 -2.83598 36 -0.02760 -2.57811 37 -0.02507 -2.32025 38 -0.02234 -2.06240 39 -0.01940 -1.80456 40 -0.01626 -1.54673 41 -0.01298 -1.28892 42 -0.00961 -1.03111 43 -0.00630 -0.77332 44 -0.00328 -0.51555 45 -0.00096 -0.25778 46 0.00000 0.00000 47 -0.00122 0.25788 48 -0.00505 0.51572 49 -0.01118 0.77356 50 -0.01890 1.03140 51 -0.02759 1.28923 52 -0.03682 1.54707 53 -0.04628 1.80491 54 -0.05571 2.06276 55 -0.06492 2.32061 56 -0.07370 2.57847 57 -0.08185 2.83631 58 -0.08915 3.09415 59 -0.09540 3.35195 60 -0.10036 3.60962 61 -0.10389 3.86682 62 -0.10601 4.12206 63 -0.10712 4.37524 64 -0.10767 4.63029 65 -0.10785 4.87058 66 -0.10790 5.12166 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358792 0.771717 -0.459479 2 6 0 2.360743 -0.771335 -0.458383 3 1 0 1.982678 1.135956 -1.438201 4 1 0 3.405869 1.136105 -0.388793 5 1 0 1.989731 -1.137830 -1.438170 6 1 0 3.408436 -1.133048 -0.382733 7 6 0 0.882970 0.730665 1.560634 8 1 0 0.310805 1.224914 2.342601 9 6 0 1.558170 1.420906 0.629846 10 1 0 1.562537 2.509578 0.613466 11 6 0 0.882154 -0.731193 1.559709 12 1 0 0.308544 -1.225797 2.340392 13 6 0 1.557589 -1.421012 0.628778 14 1 0 1.560791 -2.509666 0.611052 15 6 0 -2.506937 -0.000296 0.342552 16 6 0 -1.188145 -0.672407 -1.403271 17 6 0 -1.188468 0.673057 -1.403034 18 1 0 -2.075282 -0.000384 1.352579 19 1 0 -0.732823 -1.449076 -1.976554 20 1 0 -0.733603 1.450154 -1.976097 21 1 0 -3.601531 -0.000534 0.273431 22 8 0 -2.002348 1.166817 -0.371794 23 8 0 -2.001823 -1.166917 -0.372234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543053 0.000000 3 H 1.109968 2.177323 0.000000 4 H 1.110922 2.176110 1.768256 0.000000 5 H 2.177248 1.109933 2.273796 2.877051 0.000000 6 H 2.176183 1.110954 2.880135 2.269162 1.768246 7 C 2.502118 2.918261 3.219725 3.213980 3.702569 8 H 3.500185 4.004094 4.134917 4.128901 4.763988 9 C 1.499690 2.575710 2.130311 2.129021 3.318142 10 H 2.192121 3.542651 2.504535 2.507753 4.206577 11 C 2.918274 2.502106 3.699306 3.694943 3.221701 12 H 4.004105 3.500171 4.760081 4.756097 4.136624 13 C 2.575712 1.499686 3.315296 3.315184 2.130543 14 H 3.542643 2.192125 4.203331 4.206620 2.503045 15 C 4.991450 4.993026 4.961732 6.065274 4.968397 16 C 3.944236 3.673855 3.650413 5.040322 3.211967 17 C 3.671932 3.946585 3.204946 4.727688 3.658073 18 H 4.851877 4.853068 5.054381 5.862338 5.060276 19 H 4.097745 3.512026 3.787632 5.131561 2.792674 20 H 3.510457 4.100420 2.786796 4.444479 3.795204 21 H 6.054666 6.056270 5.950184 7.129808 5.956948 22 O 4.379878 4.774986 4.125361 5.408331 4.731305 23 O 4.772931 4.381311 4.723955 5.877696 4.131533 6 7 8 9 10 6 H 0.000000 7 C 3.691623 0.000000 8 H 4.752131 1.087717 0.000000 9 C 3.312322 1.341154 2.127877 0.000000 10 H 4.203389 2.126845 2.491406 1.088804 0.000000 11 C 3.211957 1.461859 2.183052 2.439913 3.443965 12 H 4.127147 2.183055 2.450713 3.390069 4.302069 13 C 2.128782 2.439914 3.390071 2.841918 3.930623 14 H 2.509279 3.443965 4.302071 3.930618 5.019245 15 C 6.066366 3.675526 3.666197 4.315953 4.788891 16 C 4.730988 3.878512 4.458501 4.007215 4.664601 17 C 5.043269 3.616283 4.072118 3.497986 3.873901 18 H 5.862201 3.054337 2.859180 3.967919 4.481063 19 H 4.448613 4.457999 5.185989 4.503195 5.258119 20 H 5.135000 3.954673 4.448896 3.470450 3.619458 21 H 7.131114 4.722531 4.592337 5.363772 5.751859 22 O 5.879292 3.499938 3.566790 3.707443 3.934736 23 O 5.410375 3.957123 4.294115 4.513817 5.214679 11 12 13 14 15 11 C 0.000000 12 H 1.087716 0.000000 13 C 1.341154 2.127873 0.000000 14 H 2.126844 2.491397 1.088803 0.000000 15 C 3.674455 3.663352 4.315174 4.787007 0.000000 16 C 3.615086 4.069561 3.496954 3.871649 2.288851 17 C 3.877789 4.456448 4.006772 4.663121 2.288850 18 H 3.053426 2.856577 3.967344 4.479664 1.098400 19 H 3.953310 4.446383 3.469082 3.616797 3.259554 20 H 4.457676 5.184483 4.503169 5.257163 3.259548 21 H 4.721420 4.589366 5.362886 5.749722 1.096775 22 O 3.956450 4.291943 4.513442 5.213298 1.458442 23 O 3.498511 3.563649 3.706211 3.932180 1.458445 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972093 2.972098 0.000000 19 H 1.067327 2.244992 3.870922 0.000000 20 H 2.244995 1.067325 3.870950 2.899230 0.000000 21 H 3.014494 3.014488 1.869224 3.923034 3.922995 22 O 2.260445 1.403444 2.083541 3.321121 2.064893 23 O 1.403441 2.260442 2.083549 2.064902 3.321117 21 22 23 21 H 0.000000 22 O 2.082406 0.000000 23 O 2.082403 2.333734 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): 1.7388588 0.7713247 0.7488694 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866627 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861660 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866657 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861591 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 4.163054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859978 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127553 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163040 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859979 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.127565 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866066 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797009 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.021445 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.021518 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867523 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.814844 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.814853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869915 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396642 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.396652 Mulliken charges: 1 1 C -0.254861 2 C -0.254894 3 H 0.133373 4 H 0.138340 5 H 0.133343 6 H 0.138409 7 C -0.163054 8 H 0.140022 9 C -0.127553 10 H 0.133929 11 C -0.163040 12 H 0.140021 13 C -0.127565 14 H 0.133934 15 C 0.202991 16 C -0.021445 17 C -0.021518 18 H 0.132477 19 H 0.185156 20 H 0.185147 21 H 0.130085 22 O -0.396642 23 O -0.396652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016851 2 C 0.016857 7 C -0.023032 9 C 0.006376 11 C -0.023019 13 C 0.006369 15 C 0.465553 16 C 0.163711 17 C 0.163629 22 O -0.396642 23 O -0.396652 APT charges: 1 1 C -0.254861 2 C -0.254894 3 H 0.133373 4 H 0.138340 5 H 0.133343 6 H 0.138409 7 C -0.163054 8 H 0.140022 9 C -0.127553 10 H 0.133929 11 C -0.163040 12 H 0.140021 13 C -0.127565 14 H 0.133934 15 C 0.202991 16 C -0.021445 17 C -0.021518 18 H 0.132477 19 H 0.185156 20 H 0.185147 21 H 0.130085 22 O -0.396642 23 O -0.396652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016851 2 C 0.016857 7 C -0.023032 9 C 0.006376 11 C -0.023019 13 C 0.006369 15 C 0.465553 16 C 0.163711 17 C 0.163629 22 O -0.396642 23 O -0.396652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8726 Y= 0.0000 Z= -0.8205 Tot= 1.1978 N-N= 3.607290064030D+02 E-N=-6.454710994142D+02 KE=-3.713612530790D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.451 0.003 77.951 -24.594 0.005 53.048 This type of calculation cannot be archived. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 10:34:14 2017.