Entering Link 1 = C:\G09W\l1.exe PID= 9732. 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: IA32W-G09RevD.01 24-Apr-2013 28-Nov-2017 ****************************************** %chk=H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cycloh exadiene_dioxole_TS_freeze_pm6_IRC.chk ---------------------------------------------------------------------- # irc=(calcall,maxpoints=200) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(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=1/23(-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 0.9903 1.35663 0.29104 H 0.83591 2.43005 0.18916 C 0.60028 0.70377 1.4526 H 0.13849 1.24906 2.27042 C 0.60038 -0.70419 1.45243 H 0.13851 -1.24971 2.27007 C 0.99075 -1.35672 0.29087 H 0.83626 -2.43004 0.18847 C 2.0808 0.77145 -0.57432 C 2.08127 -0.77111 -0.57411 H 2.01794 1.15704 -1.60869 H 3.0548 -1.13632 -0.18187 H 2.01926 -1.15705 -1.60839 H 3.05432 1.13739 -0.18279 C -2.40396 -0.00038 0.32813 C -0.62244 -0.69934 -0.95616 C -0.62255 0.70001 -0.95559 H -2.2377 -0.00081 1.41332 H -0.295 -1.41375 -1.68705 H -0.29561 1.41496 -1.68623 H -3.4495 -0.00039 -0.00443 O -1.74932 1.16418 -0.24337 O -1.74901 -1.16433 -0.2443 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 0.990298 1.356632 0.291042 2 1 0 0.835911 2.430046 0.189163 3 6 0 0.600284 0.703771 1.452597 4 1 0 0.138494 1.249060 2.270419 5 6 0 0.600380 -0.704186 1.452433 6 1 0 0.138512 -1.249706 2.270065 7 6 0 0.990752 -1.356716 0.290870 8 1 0 0.836257 -2.430041 0.188473 9 6 0 2.080800 0.771454 -0.574321 10 6 0 2.081270 -0.771110 -0.574106 11 1 0 2.017943 1.157038 -1.608694 12 1 0 3.054799 -1.136320 -0.181867 13 1 0 2.019264 -1.157045 -1.608389 14 1 0 3.054324 1.137389 -0.182787 15 6 0 -2.403964 -0.000379 0.328126 16 6 0 -0.622439 -0.699335 -0.956157 17 6 0 -0.622551 0.700007 -0.955586 18 1 0 -2.237695 -0.000807 1.413319 19 1 0 -0.294995 -1.413746 -1.687051 20 1 0 -0.295613 1.414960 -1.686225 21 1 0 -3.449503 -0.000391 -0.004429 22 8 0 -1.749322 1.164176 -0.243370 23 8 0 -1.749012 -1.164334 -0.244303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 C 1.388362 2.152164 0.000000 4 H 2.157562 2.492538 1.086012 0.000000 5 C 2.397464 3.387438 1.407957 2.167397 0.000000 6 H 3.381578 4.284518 2.167385 2.498766 1.086019 7 C 2.713348 3.791291 2.397432 3.381572 1.388313 8 H 3.791193 4.860087 3.387399 4.284525 2.152164 9 C 1.510126 2.209883 2.510957 3.477529 2.911510 10 C 2.542831 3.518650 2.911377 3.993343 2.510851 11 H 2.169076 2.500008 3.403926 4.311417 3.852809 12 H 3.271180 4.216645 3.475925 4.495395 2.980243 13 H 3.314390 4.183149 3.853022 4.936779 3.403960 14 H 2.129034 2.594353 2.980741 3.812185 3.476663 15 C 3.655663 4.052538 3.284169 3.434777 3.284127 16 C 2.895415 3.637522 3.043987 3.845264 2.701225 17 C 2.141616 2.535862 2.700867 3.359726 3.043990 18 H 3.677239 4.105442 2.924397 2.818344 2.924199 19 H 3.638657 4.424236 3.891374 4.789574 3.340888 20 H 2.359355 2.414089 3.340752 3.983843 3.891627 21 H 4.651951 4.930444 4.361140 4.428294 4.361115 22 O 2.797884 2.910832 2.934097 3.144867 3.447843 23 O 3.761075 4.448515 3.447967 3.963707 2.934330 6 7 8 9 10 6 H 0.000000 7 C 2.157540 0.000000 8 H 2.492602 1.089211 0.000000 9 C 3.993507 2.542807 3.518567 0.000000 10 C 3.477452 1.510082 2.209895 1.542564 0.000000 11 H 4.936542 3.313974 4.182502 1.105691 2.189095 12 H 3.811766 2.128930 2.594763 2.177681 1.111300 13 H 4.311406 2.169076 2.499747 2.189108 1.105682 14 H 4.496295 3.271581 4.217133 1.111286 2.177690 15 C 3.434549 3.655836 4.052381 4.639315 4.639544 16 C 3.360128 2.142338 2.536398 3.101051 2.731512 17 C 3.845182 2.895947 3.637883 2.731039 3.101671 18 H 2.817822 3.677125 4.104949 4.816274 4.816294 19 H 3.984169 2.359782 2.414576 3.414333 2.701530 20 H 4.789691 3.639482 4.424890 2.701438 3.415448 21 H 4.428088 4.652170 4.930330 5.612911 5.613198 22 O 3.963344 3.761425 4.448607 3.864401 4.304434 23 O 3.145168 2.798165 2.910829 4.303911 3.864512 11 12 13 14 15 11 H 0.000000 12 H 2.893164 0.000000 13 H 2.314083 1.762875 0.000000 14 H 1.762862 2.273709 2.892770 0.000000 15 C 4.964287 5.598977 4.965170 5.598969 0.000000 16 C 3.292953 3.783194 2.759257 4.182134 2.304724 17 C 2.758194 4.182540 3.294538 3.782583 2.304754 18 H 5.346365 5.643093 5.346897 5.643448 1.097857 19 H 3.459010 3.682888 2.329781 4.470910 3.241342 20 H 2.329179 4.471843 3.461203 3.682316 3.241287 21 H 5.814316 6.605132 5.815320 6.605007 1.097153 22 O 4.007050 5.326879 4.631801 4.804103 1.453049 23 O 4.630365 4.804298 4.007579 5.326702 1.453075 16 17 18 19 20 16 C 0.000000 17 C 1.399342 0.000000 18 H 2.951510 2.951532 0.000000 19 H 1.073224 2.260594 3.922088 0.000000 20 H 2.260544 1.073257 3.922149 2.828706 0.000000 21 H 3.063756 3.063807 1.865071 3.844439 3.844305 22 O 2.291420 1.411495 2.083342 3.293169 2.063490 23 O 1.411427 2.291420 2.083343 2.063466 3.293063 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328510 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): 1.9533665 1.0814582 0.9943107 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 382.1431305427 Hartrees. Integral buffers will be 262144 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.615375840681E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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=884645. 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=2.39D-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=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.99D-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 -0.55265 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 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 4.096609 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867946 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856684 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856691 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 4.096699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867932 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264565 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.264546 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857828 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786551 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993886 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993822 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.825343 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871908 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425920 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425857 Mulliken charges: 1 1 C -0.096609 2 H 0.132054 3 C -0.174498 4 H 0.143316 5 C -0.174430 6 H 0.143309 7 C -0.096699 8 H 0.132068 9 C -0.264565 10 C -0.264546 11 H 0.129264 12 H 0.142182 13 H 0.129266 14 H 0.142172 15 C 0.213449 16 C 0.006114 17 C 0.006178 18 H 0.126330 19 H 0.174673 20 H 0.174657 21 H 0.128092 22 O -0.425920 23 O -0.425857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035446 3 C -0.031182 5 C -0.031122 7 C 0.035368 9 C 0.006871 10 C 0.006902 15 C 0.467870 16 C 0.180787 17 C 0.180835 22 O -0.425920 23 O -0.425857 APT charges: 1 1 C -0.096609 2 H 0.132054 3 C -0.174498 4 H 0.143316 5 C -0.174430 6 H 0.143309 7 C -0.096699 8 H 0.132068 9 C -0.264565 10 C -0.264546 11 H 0.129264 12 H 0.142182 13 H 0.129266 14 H 0.142172 15 C 0.213449 16 C 0.006114 17 C 0.006178 18 H 0.126330 19 H 0.174673 20 H 0.174657 21 H 0.128092 22 O -0.425920 23 O -0.425857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035446 3 C -0.031182 5 C -0.031122 7 C 0.035368 9 C 0.006871 10 C 0.006902 15 C 0.467870 16 C 0.180787 17 C 0.180835 22 O -0.425920 23 O -0.425857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1530 Y= 0.0002 Z= -0.8206 Tot= 1.4153 N-N= 3.821431305427D+02 E-N=-6.880788514482D+02 KE=-3.752895093100D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.131 -0.001 83.071 0.866 0.010 68.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005882 0.000006545 -0.000023598 2 1 0.000001580 -0.000000757 0.000002152 3 6 -0.000009875 -0.000024289 0.000011065 4 1 0.000002867 0.000000352 0.000001584 5 6 -0.000020252 0.000032106 0.000022558 6 1 0.000003484 -0.000000473 0.000001607 7 6 -0.000007966 -0.000010003 -0.000041817 8 1 0.000005126 -0.000003825 0.000003495 9 6 -0.000000887 0.000001739 0.000005443 10 6 0.000007368 0.000001000 0.000003096 11 1 -0.000000868 -0.000001937 0.000001442 12 1 0.000001784 -0.000002466 -0.000005819 13 1 -0.000005609 0.000002987 -0.000000204 14 1 -0.000000397 0.000002301 -0.000000519 15 6 0.000001101 -0.000002100 0.000002656 16 6 0.000008747 -0.000028062 0.000011506 17 6 0.000003239 0.000031474 0.000004072 18 1 0.000000278 -0.000000032 -0.000000018 19 1 0.000009679 -0.000001047 0.000002558 20 1 0.000001572 -0.000001367 0.000001819 21 1 -0.000000501 -0.000000007 -0.000000078 22 8 0.000002909 -0.000001645 -0.000005897 23 8 -0.000009262 -0.000000495 0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041817 RMS 0.000010675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 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 1.040538 1.360559 0.299640 2 1 0 0.875265 2.431113 0.185069 3 6 0 0.639497 0.709400 1.445372 4 1 0 0.165659 1.246504 2.261946 5 6 0 0.639592 -0.709808 1.445207 6 1 0 0.165671 -1.247144 2.261587 7 6 0 1.040979 -1.360638 0.299460 8 1 0 0.875620 -2.431104 0.184385 9 6 0 2.117908 0.771346 -0.578450 10 6 0 2.118379 -0.770996 -0.578235 11 1 0 2.051937 1.157445 -1.612129 12 1 0 3.094199 -1.135460 -0.189157 13 1 0 2.053264 -1.157447 -1.611828 14 1 0 3.093724 1.136535 -0.190081 15 6 0 -2.366988 -0.000377 0.324464 16 6 0 -0.597337 -0.692297 -0.971743 17 6 0 -0.597459 0.692978 -0.971180 18 1 0 -2.200030 -0.000803 1.409527 19 1 0 -0.242512 -1.420530 -1.675411 20 1 0 -0.243121 1.421754 -1.674576 21 1 0 -3.412514 -0.000390 -0.007936 22 8 0 -1.711561 1.164588 -0.246821 23 8 0 -1.711251 -1.164742 -0.247752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089279 0.000000 3 C 1.377513 2.146682 0.000000 4 H 2.151527 2.494045 1.086184 0.000000 5 C 2.399896 3.392474 1.419208 2.172287 0.000000 6 H 3.378571 4.283110 2.172277 2.493648 1.086190 7 C 2.721197 3.797095 2.399867 3.378569 1.377472 8 H 3.796997 4.862217 3.392434 4.283118 2.146681 9 C 1.509616 2.209514 2.507068 3.479210 2.911086 10 C 2.544786 3.518732 2.910954 3.993752 2.506965 11 H 2.172336 2.497341 3.397653 4.309807 3.850800 12 H 3.269030 4.217127 3.478614 4.500890 2.979500 13 H 3.319590 4.182617 3.851016 4.934385 3.397692 14 H 2.122636 2.595810 2.979996 3.820745 3.479354 15 C 3.669332 4.055094 3.286210 3.423866 3.286166 16 C 2.917750 3.641766 3.055644 3.846798 2.715133 17 C 2.177999 2.554788 2.714784 3.367766 3.055656 18 H 3.685978 4.107426 2.927215 2.806934 2.927015 19 H 3.644378 4.421082 3.879926 4.773097 3.319863 20 H 2.355643 2.393298 3.319720 3.961569 3.880179 21 H 4.666525 4.933002 4.362878 4.417062 4.362851 22 O 2.812663 2.912436 2.932267 3.134418 3.450253 23 O 3.774801 4.450570 3.450376 3.954173 2.932497 6 7 8 9 10 6 H 0.000000 7 C 2.151508 0.000000 8 H 2.494104 1.089258 0.000000 9 C 3.993913 2.544771 3.518647 0.000000 10 C 3.479135 1.509575 2.209524 1.542342 0.000000 11 H 4.934139 3.319180 4.181970 1.105404 2.189118 12 H 3.820327 2.122538 2.596213 2.177292 1.111953 13 H 4.309803 2.172333 2.497084 2.189130 1.105395 14 H 4.501788 3.269447 4.217612 1.111939 2.177300 15 C 3.423630 3.669493 4.054943 4.639516 4.639746 16 C 3.368154 2.178695 2.555324 3.109579 2.745205 17 C 3.846716 2.918278 3.642139 2.744740 3.110209 18 H 2.806406 3.685856 4.106940 4.815895 4.815916 19 H 3.961897 2.356066 2.393808 3.402826 2.683187 20 H 4.773208 3.645194 4.421745 2.683092 3.403939 21 H 4.416848 4.666730 4.932895 5.613077 5.613364 22 O 3.953804 3.775138 4.450668 3.863865 4.304040 23 O 3.134711 2.812932 2.912441 4.303516 3.863977 11 12 13 14 15 11 H 0.000000 12 H 2.892848 0.000000 13 H 2.314892 1.762958 0.000000 14 H 1.762945 2.271994 2.892451 0.000000 15 C 4.961638 5.601499 4.962527 5.601491 0.000000 16 C 3.293978 3.799509 2.766181 4.192797 2.300124 17 C 2.765113 4.193219 3.295578 3.798906 2.300145 18 H 5.343329 5.645538 5.343867 5.645893 1.097833 19 H 3.451732 3.663858 2.311675 4.458166 3.244955 20 H 2.311072 4.459094 3.453925 3.663279 3.244908 21 H 5.811561 6.607461 5.812571 6.607337 1.097093 22 O 4.003503 5.328121 4.629147 4.805702 1.453649 23 O 4.627706 4.805896 4.004039 5.327943 1.453674 16 17 18 19 20 16 C 0.000000 17 C 1.385275 0.000000 18 H 2.952496 2.952512 0.000000 19 H 1.073020 2.255846 3.919737 0.000000 20 H 2.255805 1.073050 3.919802 2.842283 0.000000 21 H 3.054977 3.055017 1.865294 3.853075 3.852951 22 O 2.283644 1.410084 2.083321 3.298759 2.064203 23 O 1.410025 2.283638 2.083322 2.064178 3.298665 21 22 23 21 H 0.000000 22 O 2.075447 0.000000 23 O 2.075458 2.329330 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): 1.9491291 1.0784115 0.9917686 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 381.9784021705 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.071563 0.000005 -0.007559 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.710465174626E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=884645. 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=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.32D-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 0.008170548 0.003138047 0.007012570 2 1 0.000201753 0.000069543 0.000085752 3 6 0.000537422 0.002523930 -0.000928198 4 1 -0.000524962 -0.000159139 -0.000254364 5 6 0.000526169 -0.002515287 -0.000916801 6 1 -0.000524608 0.000159040 -0.000254604 7 6 0.008148312 -0.003141662 0.006988647 8 1 0.000205707 -0.000074298 0.000087416 9 6 -0.000332235 -0.000035836 0.000162586 10 6 -0.000323410 0.000038151 0.000159623 11 1 -0.000264867 0.000024163 0.000065932 12 1 0.000122943 0.000065087 -0.000238681 13 1 -0.000269218 -0.000023150 0.000063995 14 1 0.000120700 -0.000065217 -0.000233606 15 6 -0.000643947 -0.000003063 0.000360642 16 6 -0.007912626 0.002512209 -0.007681369 17 6 -0.007925871 -0.002506707 -0.007693779 18 1 -0.000015422 0.000000045 0.000019976 19 1 0.000609828 -0.000105773 0.000969677 20 1 0.000602332 0.000103339 0.000969689 21 1 -0.000045319 -0.000000092 0.000032266 22 8 -0.000225622 0.000321470 0.000606200 23 8 -0.000237610 -0.000324803 0.000616433 ------------------------------------------------------------------- Cartesian Forces: Max 0.008170548 RMS 0.002765559 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 = 0.000019518 at pt 18 Maximum DWI gradient std dev = 0.030270516 at pt 22 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053827 1.365396 0.311698 2 1 0 0.879972 2.433325 0.187311 3 6 0 0.640546 0.713905 1.443422 4 1 0 0.155253 1.244057 2.257842 5 6 0 0.640628 -0.714306 1.443258 6 1 0 0.155263 -1.244695 2.257483 7 6 0 1.054232 -1.365474 0.311491 8 1 0 0.880385 -2.433338 0.186656 9 6 0 2.117542 0.771300 -0.578148 10 6 0 2.118014 -0.770947 -0.577949 11 1 0 2.046698 1.157712 -1.611187 12 1 0 3.097053 -1.134234 -0.194236 13 1 0 2.047950 -1.157676 -1.610920 14 1 0 3.096558 1.135291 -0.195066 15 6 0 -2.368019 -0.000381 0.325036 16 6 0 -0.610527 -0.687223 -0.984166 17 6 0 -0.610676 0.687903 -0.983631 18 1 0 -2.200345 -0.000797 1.409954 19 1 0 -0.229955 -1.426397 -1.661013 20 1 0 -0.230644 1.427612 -1.660223 21 1 0 -3.413529 -0.000390 -0.007255 22 8 0 -1.711964 1.165018 -0.246070 23 8 0 -1.711664 -1.165177 -0.246992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089114 0.000000 3 C 1.369686 2.142789 0.000000 4 H 2.147006 2.495330 1.086210 0.000000 5 C 2.403397 3.397391 1.428210 2.175849 0.000000 6 H 3.377287 4.282364 2.175847 2.488752 1.086211 7 C 2.730870 3.804821 2.403377 3.377292 1.369666 8 H 3.804747 4.866663 3.397370 4.282390 2.142803 9 C 1.508730 2.209035 2.504307 3.480936 2.911079 10 C 2.547141 3.519336 2.910951 3.994294 2.504228 11 H 2.174032 2.494601 3.391882 4.307483 3.848522 12 H 3.267857 4.217642 3.483097 4.508120 2.981904 13 H 3.324249 4.182475 3.848714 4.931323 3.391922 14 H 2.117194 2.596990 2.982315 3.831431 3.483778 15 C 3.684366 4.060953 3.288230 3.413395 3.288171 16 C 2.943226 3.651269 3.069450 3.850568 2.731027 17 C 2.215275 2.576749 2.730717 3.376848 3.069486 18 H 3.696252 4.111953 2.929605 2.795965 2.929391 19 H 3.651546 4.421050 3.869906 4.757850 3.301740 20 H 2.354190 2.378721 3.301661 3.941300 3.870210 21 H 4.682347 4.939127 4.364654 4.406305 4.364614 22 O 2.828578 2.917971 2.931244 3.124472 3.452591 23 O 3.789970 4.455829 3.452730 3.945121 2.931469 6 7 8 9 10 6 H 0.000000 7 C 2.147002 0.000000 8 H 2.495396 1.089101 0.000000 9 C 3.994443 2.547134 3.519260 0.000000 10 C 3.480877 1.508707 2.209047 1.542247 0.000000 11 H 4.931095 3.323876 4.181886 1.105217 2.189154 12 H 3.831091 2.117156 2.597377 2.176669 1.112533 13 H 4.307479 2.174010 2.494354 2.189157 1.105213 14 H 4.508941 3.268260 4.218086 1.112526 2.176671 15 C 3.413154 3.684490 4.060857 4.640204 4.640436 16 C 3.377202 2.215892 2.577317 3.120016 2.759884 17 C 3.850509 2.943743 3.651710 2.759447 3.120668 18 H 2.795439 3.696111 4.111522 4.815894 4.815923 19 H 3.941576 2.354490 2.379215 3.393112 2.667507 20 H 4.758001 3.652382 4.421796 2.667511 3.394285 21 H 4.406088 4.682515 4.939083 5.613749 5.614038 22 O 3.944748 3.790265 4.455973 3.863989 4.304281 23 O 3.124761 2.828817 2.918047 4.303769 3.864115 11 12 13 14 15 11 H 0.000000 12 H 2.892060 0.000000 13 H 2.315389 1.762997 0.000000 14 H 1.762983 2.269526 2.891699 0.000000 15 C 4.957809 5.605558 4.958633 5.605521 0.000000 16 C 3.295116 3.817061 2.771579 4.205558 2.296636 17 C 2.770594 4.206018 3.296657 3.816488 2.296649 18 H 5.339177 5.649826 5.339668 5.650130 1.097798 19 H 3.444307 3.647708 2.294247 4.447126 3.247958 20 H 2.293805 4.448117 3.446467 3.647248 3.247890 21 H 5.807571 6.611221 5.808512 6.611073 1.097046 22 O 3.998892 5.330656 4.625438 4.808885 1.454210 23 O 4.624082 4.809106 3.999382 5.330465 1.454224 16 17 18 19 20 16 C 0.000000 17 C 1.375126 0.000000 18 H 2.954743 2.954759 0.000000 19 H 1.072071 2.252567 3.917347 0.000000 20 H 2.252530 1.072087 3.917405 2.854008 0.000000 21 H 3.046787 3.046808 1.865555 3.860513 3.860343 22 O 2.277882 1.408712 2.083280 3.303611 2.064726 23 O 1.408676 2.277876 2.083281 2.064741 3.303513 21 22 23 21 H 0.000000 22 O 2.076183 0.000000 23 O 2.076186 2.330196 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): 1.9432112 1.0746901 0.9887113 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 381.7332142332 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000085 0.000000 0.000201 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.942670078234E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=884645. 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=5.37D-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=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-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 0.012848248 0.004900072 0.010919528 2 1 0.000468112 0.000197870 0.000240985 3 6 0.000811852 0.003502560 -0.001258677 4 1 -0.000811051 -0.000217385 -0.000354735 5 6 0.000808449 -0.003501142 -0.001262219 6 1 -0.000811548 0.000217455 -0.000355107 7 6 0.012831080 -0.004897258 0.010908588 8 1 0.000468922 -0.000198362 0.000241548 9 6 -0.000214068 -0.000012712 0.000399821 10 6 -0.000218138 0.000013374 0.000391491 11 1 -0.000462326 0.000024606 0.000099607 12 1 0.000250993 0.000118140 -0.000452629 13 1 -0.000463442 -0.000023487 0.000098349 14 1 0.000251391 -0.000118927 -0.000450967 15 6 -0.001063673 -0.000001732 0.000591083 16 6 -0.012459973 0.003634924 -0.012116065 17 6 -0.012476340 -0.003634866 -0.012130871 18 1 -0.000031505 0.000000310 0.000033562 19 1 0.000830070 -0.000271682 0.001219118 20 1 0.000830595 0.000272280 0.001218207 21 1 -0.000083920 -0.000000149 0.000058159 22 8 -0.000651151 0.000533252 0.000978062 23 8 -0.000652577 -0.000537141 0.000983161 ------------------------------------------------------------------- Cartesian Forces: Max 0.012848248 RMS 0.004322676 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 = 0.000015843 at pt 45 Maximum DWI gradient std dev = 0.019031395 at pt 24 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51555 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067494 1.370539 0.323377 2 1 0 0.886933 2.436268 0.191160 3 6 0 0.641431 0.717568 1.442086 4 1 0 0.145021 1.241643 2.253826 5 6 0 0.641510 -0.717968 1.441919 6 1 0 0.145025 -1.242280 2.253461 7 6 0 1.067883 -1.370616 0.323159 8 1 0 0.887353 -2.436285 0.190510 9 6 0 2.117491 0.771303 -0.577646 10 6 0 2.117958 -0.770950 -0.577455 11 1 0 2.040544 1.157905 -1.610056 12 1 0 3.100750 -1.132733 -0.200485 13 1 0 2.041787 -1.157858 -1.609805 14 1 0 3.100260 1.133781 -0.201301 15 6 0 -2.369174 -0.000383 0.325673 16 6 0 -0.623881 -0.683260 -0.997035 17 6 0 -0.624046 0.683941 -0.996515 18 1 0 -2.200784 -0.000794 1.410429 19 1 0 -0.219628 -1.431565 -1.648377 20 1 0 -0.220312 1.432783 -1.647587 21 1 0 -3.414695 -0.000393 -0.006474 22 8 0 -1.712616 1.165455 -0.245281 23 8 0 -1.712316 -1.165617 -0.246198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088973 0.000000 3 C 1.363602 2.139863 0.000000 4 H 2.143409 2.496428 1.086277 0.000000 5 C 2.407168 3.402034 1.435536 2.178478 0.000000 6 H 3.376833 4.281966 2.178475 2.483923 1.086278 7 C 2.741155 3.813467 2.407150 3.376839 1.363586 8 H 3.813399 4.872553 3.402015 4.281995 2.139878 9 C 1.507786 2.208494 2.502190 3.482684 2.911201 10 C 2.549695 3.520290 2.911076 3.994892 2.502115 11 H 2.174904 2.491869 3.386294 4.304603 3.845874 12 H 3.267252 4.218074 3.488540 4.516375 2.986199 13 H 3.328548 4.182691 3.846070 4.927775 3.386340 14 H 2.112694 2.597944 2.986602 3.843529 3.489211 15 C 3.700016 4.069102 3.290223 3.403171 3.290159 16 C 2.970240 3.664126 3.084257 3.855458 2.747893 17 C 2.252741 2.600822 2.747605 3.386327 3.084306 18 H 3.707274 4.118238 2.931763 2.785277 2.931547 19 H 3.660093 4.423630 3.861496 4.744069 3.286443 20 H 2.355211 2.369380 3.286367 3.923139 3.861802 21 H 4.698753 4.947765 4.366458 4.395815 4.366412 22 O 2.845073 2.926277 2.930758 3.114828 3.454827 23 O 3.805766 4.463290 3.454970 3.936333 2.930977 6 7 8 9 10 6 H 0.000000 7 C 2.143409 0.000000 8 H 2.496490 1.088962 0.000000 9 C 3.995035 2.549694 3.520216 0.000000 10 C 3.482629 1.507767 2.208506 1.542253 0.000000 11 H 4.927540 3.328184 4.182115 1.105103 2.189232 12 H 3.843197 2.112662 2.598317 2.175869 1.113047 13 H 4.304608 2.174880 2.491631 2.189234 1.105100 14 H 4.517182 3.267662 4.218512 1.113041 2.175870 15 C 3.402921 3.700122 4.069011 4.641297 4.641526 16 C 3.386657 2.253317 2.601382 3.131574 2.775143 17 C 3.855405 2.970752 3.664583 2.774726 3.132236 18 H 2.784747 3.707122 4.117816 4.816230 4.816260 19 H 3.923409 2.355495 2.369889 3.385442 2.654731 20 H 4.744219 3.660920 4.424388 2.654742 3.386610 21 H 4.395589 4.698902 4.947726 5.614876 5.615161 22 O 3.935954 3.806042 4.463438 3.864652 4.305032 23 O 3.115107 2.845294 2.926361 4.304525 3.864776 11 12 13 14 15 11 H 0.000000 12 H 2.891012 0.000000 13 H 2.315763 1.763014 0.000000 14 H 1.763001 2.266515 2.890650 0.000000 15 C 4.953210 5.610626 4.954028 5.610591 0.000000 16 C 3.296186 3.835283 2.776061 4.219485 2.293888 17 C 2.775088 4.219962 3.297728 3.834732 2.293894 18 H 5.334302 5.655316 5.334793 5.655617 1.097748 19 H 3.437325 3.634640 2.278245 4.438095 3.250492 20 H 2.277815 4.439081 3.439468 3.634191 3.250434 21 H 5.802824 6.615956 5.803757 6.615810 1.097013 22 O 3.993605 5.334058 4.621174 4.813180 1.454728 23 O 4.619830 4.813396 3.994092 5.333867 1.454740 16 17 18 19 20 16 C 0.000000 17 C 1.367201 0.000000 18 H 2.957747 2.957760 0.000000 19 H 1.071273 2.250298 3.915147 0.000000 20 H 2.250271 1.071288 3.915210 2.864348 0.000000 21 H 3.039106 3.039115 1.865796 3.866853 3.866694 22 O 2.273373 1.407549 2.083223 3.307900 2.065162 23 O 1.407522 2.273362 2.083225 2.065175 3.307817 21 22 23 21 H 0.000000 22 O 2.076850 0.000000 23 O 2.076851 2.331073 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): 1.9365200 1.0705422 0.9853638 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 381.4406272688 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.124506651924E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=884645. 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=2.67D-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=7.37D-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 0.015284707 0.005902269 0.012428125 2 1 0.000776921 0.000311867 0.000449815 3 6 0.000800381 0.003334450 -0.000937675 4 1 -0.000915635 -0.000234971 -0.000388422 5 6 0.000796886 -0.003332820 -0.000940833 6 1 -0.000916089 0.000234982 -0.000388952 7 6 0.015266074 -0.005899577 0.012415601 8 1 0.000777494 -0.000312133 0.000450261 9 6 0.000160032 0.000043012 0.000700500 10 6 0.000155510 -0.000042615 0.000692065 11 1 -0.000623386 0.000012628 0.000129934 12 1 0.000375427 0.000155728 -0.000651194 13 1 -0.000624141 -0.000011708 0.000128413 14 1 0.000375728 -0.000156576 -0.000650047 15 6 -0.001360321 -0.000002053 0.000753605 16 6 -0.014674649 0.003236816 -0.014486416 17 6 -0.014691556 -0.003234836 -0.014501974 18 1 -0.000047994 0.000000298 0.000044267 19 1 0.000759584 -0.000307544 0.001162572 20 1 0.000760084 0.000307530 0.001162941 21 1 -0.000114050 -0.000000234 0.000078540 22 8 -0.001160301 0.000627568 0.001171470 23 8 -0.001160708 -0.000632081 0.001177403 ------------------------------------------------------------------- Cartesian Forces: Max 0.015284707 RMS 0.005053520 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 = 0.000010558 at pt 45 Maximum DWI gradient std dev = 0.010374872 at pt 47 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77333 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081442 1.375853 0.334700 2 1 0 0.896532 2.439986 0.196928 3 6 0 0.642157 0.720462 1.441290 4 1 0 0.135218 1.239351 2.249982 5 6 0 0.642233 -0.720860 1.441121 6 1 0 0.135218 -1.239989 2.249611 7 6 0 1.081815 -1.375927 0.334471 8 1 0 0.896957 -2.440005 0.196282 9 6 0 2.117829 0.771356 -0.576919 10 6 0 2.118292 -0.771003 -0.576736 11 1 0 2.033414 1.157934 -1.608721 12 1 0 3.105343 -1.131080 -0.208093 13 1 0 2.034650 -1.157879 -1.608486 14 1 0 3.104856 1.132119 -0.208898 15 6 0 -2.370450 -0.000385 0.326374 16 6 0 -0.637328 -0.680342 -1.010247 17 6 0 -0.637508 0.681025 -1.009740 18 1 0 -2.201342 -0.000791 1.410955 19 1 0 -0.211951 -1.435969 -1.638109 20 1 0 -0.212628 1.437190 -1.637314 21 1 0 -3.416031 -0.000395 -0.005556 22 8 0 -1.713548 1.165886 -0.244483 23 8 0 -1.713248 -1.166051 -0.245396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088831 0.000000 3 C 1.359062 2.137734 0.000000 4 H 2.140625 2.497229 1.086377 0.000000 5 C 2.411073 3.406410 1.441322 2.180309 0.000000 6 H 3.377107 4.281977 2.180307 2.479340 1.086378 7 C 2.751779 3.822883 2.411056 3.377115 1.359050 8 H 3.822821 4.879991 3.406394 4.282008 2.137748 9 C 1.506839 2.207879 2.500673 3.484413 2.911456 10 C 2.552403 3.521605 2.911335 3.995552 2.500602 11 H 2.175000 2.489282 3.380761 4.301089 3.842757 12 H 3.267340 4.218460 3.495134 4.525784 2.992507 13 H 3.332322 4.183236 3.842959 4.923650 3.380815 14 H 2.109291 2.598443 2.992903 3.856986 3.495798 15 C 3.716135 4.079869 3.292182 3.393462 3.292113 16 C 2.998498 3.680549 3.099898 3.861494 2.765524 17 C 2.290217 2.627407 2.765257 3.396266 3.099958 18 H 3.718891 4.126509 2.933703 2.775145 2.933485 19 H 3.670311 4.429348 3.855178 4.732348 3.274549 20 H 2.359497 2.366491 3.274472 3.907839 3.855481 21 H 4.715623 4.959300 4.368283 4.385863 4.368232 22 O 2.862081 2.937804 2.930798 3.105750 3.456989 23 O 3.822052 4.473265 3.457134 3.928065 2.931011 6 7 8 9 10 6 H 0.000000 7 C 2.140627 0.000000 8 H 2.497287 1.088821 0.000000 9 C 3.995689 2.552407 3.521535 0.000000 10 C 3.484360 1.506823 2.207891 1.542359 0.000000 11 H 4.923404 3.331965 4.182671 1.105072 2.189291 12 H 3.856659 2.109264 2.598802 2.174967 1.113474 13 H 4.301104 2.174976 2.489052 2.189291 1.105069 14 H 4.526579 3.267758 4.218893 1.113469 2.174968 15 C 3.393204 3.716223 4.079781 4.642862 4.643088 16 C 3.396573 2.290755 2.627957 3.144215 2.790984 17 C 3.861447 2.999004 3.681019 2.790586 3.144886 18 H 2.774612 3.718728 4.126094 4.816959 4.816989 19 H 3.908107 2.359769 2.367014 3.380278 2.645510 20 H 4.732491 3.671123 4.430112 2.645525 3.381439 21 H 4.385629 4.715753 4.959264 5.616553 5.616833 22 O 3.927680 3.822309 4.473416 3.865955 4.306382 23 O 3.106019 2.862284 2.937892 4.305880 3.866076 11 12 13 14 15 11 H 0.000000 12 H 2.889702 0.000000 13 H 2.315813 1.763010 0.000000 14 H 1.762997 2.263200 2.889339 0.000000 15 C 4.947758 5.616800 4.948573 5.616766 0.000000 16 C 3.297013 3.854116 2.779460 4.234515 2.291857 17 C 2.778496 4.235009 3.298559 3.853585 2.291857 18 H 5.328625 5.662136 5.329119 5.662433 1.097686 19 H 3.430869 3.625237 2.263940 4.431583 3.252570 20 H 2.263516 4.432564 3.432997 3.624796 3.252520 21 H 5.797268 6.621767 5.798196 6.621624 1.097004 22 O 3.987597 5.338454 4.616207 4.818653 1.455192 23 O 4.614871 4.818863 3.988085 5.338262 1.455202 16 17 18 19 20 16 C 0.000000 17 C 1.361367 0.000000 18 H 2.961444 2.961455 0.000000 19 H 1.070575 2.248913 3.913338 0.000000 20 H 2.248894 1.070587 3.913403 2.873159 0.000000 21 H 3.031983 3.031982 1.866004 3.871981 3.871831 22 O 2.270066 1.406617 2.083159 3.311591 2.065513 23 O 1.406596 2.270051 2.083163 2.065527 3.311519 21 22 23 21 H 0.000000 22 O 2.077438 0.000000 23 O 2.077437 2.331936 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 1.0659714 0.9817363 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 381.1014736773 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.157642666185E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=884645. 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=8.62D-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=5.06D-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 0.016180254 0.006191543 0.012707155 2 1 0.001065635 0.000401033 0.000656751 3 6 0.000711495 0.002771892 -0.000527947 4 1 -0.000907709 -0.000226977 -0.000383331 5 6 0.000708126 -0.002770494 -0.000531418 6 1 -0.000908116 0.000226949 -0.000383879 7 6 0.016161722 -0.006188563 0.012694771 8 1 0.001065871 -0.000401246 0.000657029 9 6 0.000637989 0.000098482 0.000978425 10 6 0.000633142 -0.000098411 0.000969984 11 1 -0.000739827 -0.000006571 0.000156390 12 1 0.000468895 0.000170722 -0.000807814 13 1 -0.000740294 0.000007357 0.000154776 14 1 0.000469234 -0.000171595 -0.000807047 15 6 -0.001548023 -0.000002170 0.000850784 16 6 -0.015427877 0.002476469 -0.015404164 17 6 -0.015443873 -0.002473525 -0.015418894 18 1 -0.000060172 0.000000282 0.000051281 19 1 0.000543718 -0.000282128 0.000937159 20 1 0.000544403 0.000282211 0.000937827 21 1 -0.000136477 -0.000000297 0.000097067 22 8 -0.001639443 0.000630991 0.001204363 23 8 -0.001638673 -0.000635954 0.001210732 ------------------------------------------------------------------- Cartesian Forces: Max 0.016180254 RMS 0.005287306 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 = 0.000006430 at pt 34 Maximum DWI gradient std dev = 0.007223533 at pt 47 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03112 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095531 1.381140 0.345740 2 1 0 0.908765 2.444377 0.204628 3 6 0 0.642772 0.722725 1.440887 4 1 0 0.126021 1.237224 2.246337 5 6 0 0.642845 -0.723122 1.440715 6 1 0 0.126017 -1.237862 2.245961 7 6 0 1.095888 -1.381211 0.345500 8 1 0 0.909191 -2.444398 0.203985 9 6 0 2.118579 0.771449 -0.575979 10 6 0 2.119038 -0.771096 -0.575803 11 1 0 2.025377 1.157768 -1.607164 12 1 0 3.110696 -1.129418 -0.216954 13 1 0 2.026609 -1.157705 -1.606946 14 1 0 3.110213 1.130448 -0.217753 15 6 0 -2.371838 -0.000387 0.327131 16 6 0 -0.650811 -0.678228 -1.023646 17 6 0 -0.651004 0.678915 -1.023152 18 1 0 -2.201988 -0.000788 1.411525 19 1 0 -0.207063 -1.439598 -1.630481 20 1 0 -0.207733 1.440823 -1.629679 21 1 0 -3.417542 -0.000399 -0.004462 22 8 0 -1.714755 1.166288 -0.243717 23 8 0 -1.714455 -1.166457 -0.244626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088700 0.000000 3 C 1.355673 2.136159 0.000000 4 H 2.138442 2.497696 1.086504 0.000000 5 C 2.414915 3.410524 1.445848 2.181534 0.000000 6 H 3.377865 4.282362 2.181532 2.475086 1.086504 7 C 2.762351 3.832752 2.414899 3.377873 1.355664 8 H 3.832696 4.888776 3.410510 4.282394 2.136172 9 C 1.505960 2.207190 2.499626 3.486073 2.911801 10 C 2.555176 3.523223 2.911684 3.996241 2.499558 11 H 2.174474 2.486921 3.375126 4.296898 3.839102 12 H 3.268091 4.218797 3.502788 4.536197 3.000538 13 H 3.335509 4.184062 3.839311 4.918913 3.375189 14 H 2.106967 2.598304 3.000931 3.871504 3.503447 15 C 3.732508 4.093194 3.294119 3.384425 3.294045 16 C 3.027528 3.700217 3.116080 3.868490 2.783637 17 C 2.327524 2.656536 2.783391 3.406617 3.116150 18 H 3.730852 4.136692 2.935471 2.765720 2.935250 19 H 3.682223 4.438239 3.851125 4.722927 3.266179 20 H 2.367348 2.370311 3.266098 3.895683 3.851423 21 H 4.732770 4.973689 4.370136 4.376602 4.370081 22 O 2.879467 2.952522 2.931309 3.097395 3.459113 23 O 3.838594 4.485670 3.459260 3.920450 2.931515 6 7 8 9 10 6 H 0.000000 7 C 2.138446 0.000000 8 H 2.497750 1.088691 0.000000 9 C 3.996371 2.555184 3.523157 0.000000 10 C 3.486023 1.505947 2.207202 1.542545 0.000000 11 H 4.918657 3.335156 4.183508 1.105112 2.189291 12 H 3.871178 2.106943 2.598651 2.174050 1.113802 13 H 4.296925 2.174452 2.486699 2.189289 1.105109 14 H 4.536982 3.268515 4.219228 1.113797 2.174051 15 C 3.384159 3.732578 4.093106 4.644910 4.645132 16 C 3.406902 2.328026 2.657074 3.157767 2.807357 17 C 3.868449 3.028029 3.700697 2.806976 3.158447 18 H 2.765184 3.730679 4.136281 4.818072 4.818103 19 H 3.895952 2.367613 2.370846 3.377768 2.640073 20 H 4.723063 3.683020 4.439007 2.640089 3.378920 21 H 4.376360 4.732881 4.973651 5.618809 5.619085 22 O 3.920061 3.838834 4.485821 3.867913 4.308330 23 O 3.097653 2.879652 2.952610 4.307833 3.868030 11 12 13 14 15 11 H 0.000000 12 H 2.888222 0.000000 13 H 2.315474 1.762987 0.000000 14 H 1.762975 2.259867 2.887854 0.000000 15 C 4.941490 5.623960 4.942305 5.623928 0.000000 16 C 3.297477 3.873405 2.781854 4.250421 2.290416 17 C 2.780896 4.250931 3.299030 3.872893 2.290412 18 H 5.322156 5.670129 5.322655 5.670425 1.097616 19 H 3.425003 3.619641 2.251512 4.427782 3.254202 20 H 2.251089 4.428759 3.427119 3.619203 3.254158 21 H 5.790972 6.628554 5.791898 6.628415 1.097018 22 O 3.980911 5.343779 4.610547 4.825171 1.455594 23 O 4.609216 4.825373 3.981401 5.343586 1.455602 16 17 18 19 20 16 C 0.000000 17 C 1.357143 0.000000 18 H 2.965659 2.965670 0.000000 19 H 1.069974 2.248117 3.911995 0.000000 20 H 2.248104 1.069985 3.912060 2.880421 0.000000 21 H 3.025390 3.025381 1.866170 3.875875 3.875735 22 O 2.267710 1.405923 2.083096 3.314649 2.065763 23 O 1.405909 2.267692 2.083100 2.065777 3.314588 21 22 23 21 H 0.000000 22 O 2.077951 0.000000 23 O 2.077949 2.332745 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): 1.9214539 1.0610346 0.9778826 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 380.7248046269 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.191303650511E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=884645. 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=5.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016128704 0.005982602 0.012359995 2 1 0.001303776 0.000457274 0.000833586 3 6 0.000619524 0.002159831 -0.000195479 4 1 -0.000835636 -0.000205187 -0.000356702 5 6 0.000616228 -0.002158603 -0.000199074 6 1 -0.000835983 0.000205139 -0.000357236 7 6 0.016111174 -0.005979584 0.012348309 8 1 0.001303714 -0.000457429 0.000833709 9 6 0.001112988 0.000136973 0.001199878 10 6 0.001108032 -0.000137173 0.001191611 11 1 -0.000813872 -0.000028135 0.000179411 12 1 0.000525315 0.000163792 -0.000914650 13 1 -0.000814164 0.000028796 0.000177745 14 1 0.000525630 -0.000164682 -0.000914142 15 6 -0.001652837 -0.000002168 0.000900096 16 6 -0.015334087 0.001760136 -0.015383959 17 6 -0.015348213 -0.001756431 -0.015397229 18 1 -0.000065710 0.000000258 0.000054917 19 1 0.000283324 -0.000231924 0.000647966 20 1 0.000284023 0.000232053 0.000648746 21 1 -0.000152435 -0.000000341 0.000114793 22 8 -0.002035660 0.000568045 0.001110516 23 8 -0.002033837 -0.000573242 0.001117194 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128704 RMS 0.005232810 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 = 0.000003885 at pt 34 Maximum DWI gradient std dev = 0.005232079 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28892 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109665 1.386244 0.356550 2 1 0 0.923519 2.449305 0.214180 3 6 0 0.643316 0.724490 1.440758 4 1 0 0.117566 1.235290 2.242924 5 6 0 0.643386 -0.724886 1.440583 6 1 0 0.117559 -1.235929 2.242542 7 6 0 1.110007 -1.386312 0.356301 8 1 0 0.923943 -2.449327 0.213537 9 6 0 2.119746 0.771567 -0.574843 10 6 0 2.120200 -0.771214 -0.574674 11 1 0 2.016538 1.157392 -1.605368 12 1 0 3.116644 -1.127887 -0.226903 13 1 0 2.017768 -1.157322 -1.605167 14 1 0 3.116164 1.128908 -0.227698 15 6 0 -2.373330 -0.000389 0.327938 16 6 0 -0.664298 -0.676706 -1.037099 17 6 0 -0.664502 0.677396 -1.036616 18 1 0 -2.202670 -0.000785 1.412129 19 1 0 -0.204920 -1.442495 -1.625570 20 1 0 -0.205583 1.443723 -1.624760 21 1 0 -3.419227 -0.000402 -0.003154 22 8 0 -1.716228 1.166644 -0.243026 23 8 0 -1.715926 -1.166816 -0.243930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088586 0.000000 3 C 1.353110 2.134946 0.000000 4 H 2.136693 2.497838 1.086646 0.000000 5 C 2.418556 3.414385 1.449376 2.182322 0.000000 6 H 3.378910 4.283080 2.182321 2.471220 1.086646 7 C 2.772556 3.842777 2.418540 3.378918 1.353103 8 H 3.842727 4.898632 3.414373 4.283114 2.134959 9 C 1.505185 2.206427 2.498942 3.487632 2.912207 10 C 2.557926 3.525064 2.912093 3.996932 2.498877 11 H 2.173457 2.484851 3.369277 4.292029 3.834883 12 H 3.269439 4.219082 3.511375 4.547431 3.009971 13 H 3.338070 4.185112 3.835101 4.913570 3.369350 14 H 2.105612 2.597382 3.010361 3.886757 3.512028 15 C 3.748976 4.108911 3.296054 3.376187 3.295975 16 C 3.056954 3.722742 3.132568 3.876287 2.802011 17 C 2.364540 2.688115 2.801783 3.417347 3.132647 18 H 3.742948 4.148624 2.937087 2.757100 2.936863 19 H 3.695768 4.450187 3.849377 4.715907 3.261269 20 H 2.378817 2.380707 3.261185 3.886753 3.849667 21 H 4.750057 4.990766 4.372026 4.368147 4.371965 22 O 2.897135 2.970273 2.932248 3.089897 3.461243 23 O 3.855211 4.500318 3.461392 3.913598 2.932446 6 7 8 9 10 6 H 0.000000 7 C 2.136698 0.000000 8 H 2.497890 1.088578 0.000000 9 C 3.997056 2.557938 3.525003 0.000000 10 C 3.487584 1.505175 2.206439 1.542781 0.000000 11 H 4.913300 3.337720 4.184567 1.105212 2.189200 12 H 3.886431 2.105589 2.597717 2.173199 1.114029 13 H 4.292067 2.173436 2.484636 2.189197 1.105209 14 H 4.548205 3.269870 4.219513 1.114025 2.173200 15 C 3.375914 3.749030 4.108819 4.647436 4.647655 16 C 3.417613 2.365008 2.688640 3.172078 2.824216 17 C 3.876250 3.057449 3.723230 2.823852 3.172764 18 H 2.756561 3.742765 4.148215 4.819529 4.819560 19 H 3.887024 2.379076 2.381251 3.377895 2.638406 20 H 4.716035 3.696549 4.450955 2.638422 3.379037 21 H 4.367898 4.750149 4.990723 5.621653 5.621925 22 O 3.913206 3.855435 4.500466 3.870514 4.310854 23 O 3.090144 2.897301 2.970357 4.310360 3.870627 11 12 13 14 15 11 H 0.000000 12 H 2.886676 0.000000 13 H 2.314714 1.762954 0.000000 14 H 1.762941 2.256795 2.886303 0.000000 15 C 4.934478 5.631955 4.935294 5.631925 0.000000 16 C 3.297534 3.893007 2.783374 4.266997 2.289437 17 C 2.782418 4.267523 3.299093 3.892511 2.289431 18 H 5.314920 5.679075 5.315426 5.679369 1.097540 19 H 3.419751 3.617739 2.241000 4.426710 3.255436 20 H 2.240576 4.427682 3.421857 3.617304 3.255398 21 H 5.784040 6.636181 5.784965 6.636045 1.097052 22 O 3.973613 5.349933 4.604234 4.832563 1.455935 23 O 4.602906 4.832757 3.974107 5.349738 1.455942 16 17 18 19 20 16 C 0.000000 17 C 1.354103 0.000000 18 H 2.970215 2.970226 0.000000 19 H 1.069466 2.247671 3.911157 0.000000 20 H 2.247662 1.069475 3.911222 2.886218 0.000000 21 H 3.019282 3.019266 1.866290 3.878612 3.878481 22 O 2.266064 1.405445 2.083039 3.317090 2.065916 23 O 1.405434 2.266045 2.083046 2.065930 3.317037 21 22 23 21 H 0.000000 22 O 2.078399 0.000000 23 O 2.078396 2.333459 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): 1.9135556 1.0557860 0.9738502 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 380.3193186628 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.224163860735E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=884645. 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 0.015529069 0.005469608 0.011701235 2 1 0.001478394 0.000481020 0.000966797 3 6 0.000549820 0.001629867 0.000030930 4 1 -0.000731882 -0.000176836 -0.000318653 5 6 0.000546604 -0.001628734 0.000027354 6 1 -0.000732181 0.000176779 -0.000319156 7 6 0.015513037 -0.005466735 0.011690559 8 1 0.001478082 -0.000481120 0.000966787 9 6 0.001526587 0.000153534 0.001353774 10 6 0.001521691 -0.000153960 0.001345795 11 1 -0.000849832 -0.000048387 0.000199100 12 1 0.000547311 0.000140965 -0.000972865 13 1 -0.000850032 0.000048933 0.000197429 14 1 0.000547568 -0.000141857 -0.000972513 15 6 -0.001696105 -0.000002088 0.000916502 16 6 -0.014770590 0.001208160 -0.014783713 17 6 -0.014782432 -0.001203973 -0.014795158 18 1 -0.000063655 0.000000232 0.000055756 19 1 0.000035806 -0.000177786 0.000359736 20 1 0.000036455 0.000177949 0.000360512 21 1 -0.000163106 -0.000000372 0.000132041 22 8 -0.002336678 0.000464856 0.000925435 23 8 -0.002333932 -0.000470055 0.000932317 ------------------------------------------------------------------- Cartesian Forces: Max 0.015529069 RMS 0.005015575 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922688 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54674 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123786 1.391049 0.367170 2 1 0 0.940588 2.454609 0.225424 3 6 0 0.643823 0.725868 1.440820 4 1 0 0.109941 1.233572 2.239774 5 6 0 0.643890 -0.726263 1.440640 6 1 0 0.109930 -1.234212 2.239386 7 6 0 1.124113 -1.391115 0.366911 8 1 0 0.941007 -2.454633 0.224781 9 6 0 2.121315 0.771695 -0.573534 10 6 0 2.121765 -0.771343 -0.573373 11 1 0 2.007034 1.156807 -1.603316 12 1 0 3.123018 -1.126595 -0.237741 13 1 0 2.008262 -1.156733 -1.603134 14 1 0 3.122540 1.127606 -0.238533 15 6 0 -2.374915 -0.000390 0.328792 16 6 0 -0.677776 -0.675607 -1.050493 17 6 0 -0.677990 0.676301 -1.050019 18 1 0 -2.203323 -0.000783 1.412756 19 1 0 -0.205346 -1.444740 -1.623287 20 1 0 -0.206001 1.445971 -1.622469 21 1 0 -3.421089 -0.000407 -0.001592 22 8 0 -1.717954 1.166937 -0.242453 23 8 0 -1.717650 -1.167113 -0.243352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088492 0.000000 3 C 1.351130 2.133963 0.000000 4 H 2.135258 2.497701 1.086794 0.000000 5 C 2.421910 3.418000 1.452131 2.182813 0.000000 6 H 3.380102 4.284091 2.182811 2.467784 1.086794 7 C 2.782164 3.852699 2.421895 3.380110 1.351124 8 H 3.852655 4.909242 3.417990 4.284125 2.133977 9 C 1.504522 2.205595 2.498540 3.489077 2.912656 10 C 2.560571 3.527041 2.912546 3.997614 2.498479 11 H 2.172053 2.483121 3.363156 4.286514 3.830116 12 H 3.271296 4.219306 3.520738 4.559288 3.020481 13 H 3.339998 4.186328 3.830344 4.907660 3.363239 14 H 2.105064 2.595594 3.020870 3.902433 3.521386 15 C 3.765434 4.126775 3.298005 3.368832 3.297922 16 C 3.086497 3.747708 3.149189 3.884755 2.820481 17 C 2.401185 2.721935 2.820271 3.428429 3.149276 18 H 3.755010 4.162077 2.938546 2.749324 2.938320 19 H 3.710824 4.464955 3.849854 4.711263 3.259611 20 H 2.393745 2.397233 3.259522 3.880961 3.850137 21 H 4.767392 5.010276 4.373961 4.360573 4.373895 22 O 2.915023 2.990795 2.933588 3.083357 3.463426 23 O 3.871781 4.516951 3.463577 3.907594 2.933778 6 7 8 9 10 6 H 0.000000 7 C 2.135263 0.000000 8 H 2.497750 1.088485 0.000000 9 C 3.997731 2.560585 3.526986 0.000000 10 C 3.489032 1.504513 2.205607 1.543039 0.000000 11 H 4.907376 3.339649 4.185792 1.105361 2.188998 12 H 3.902107 2.105040 2.595916 2.172481 1.114163 13 H 4.286564 2.172034 2.482912 2.188993 1.105358 14 H 4.560053 3.271732 4.219737 1.114159 2.172482 15 C 3.368553 3.765471 4.126678 4.650419 4.650635 16 C 3.428677 2.401623 2.722447 3.187018 2.841521 17 C 3.884722 3.086985 3.748201 2.841170 3.187710 18 H 2.748783 3.754817 4.161668 4.821262 4.821293 19 H 3.881233 2.393998 2.397783 3.380520 2.640309 20 H 4.711382 3.711589 4.465722 2.640324 3.381653 21 H 4.360316 4.767466 5.010225 5.625078 5.625345 22 O 3.907199 3.871990 4.517096 3.873735 4.313918 23 O 3.083593 2.915171 2.990872 4.313427 3.873843 11 12 13 14 15 11 H 0.000000 12 H 2.885159 0.000000 13 H 2.313540 1.762920 0.000000 14 H 1.762906 2.254202 2.884780 0.000000 15 C 4.926828 5.640618 4.927648 5.640590 0.000000 16 C 3.297206 3.912799 2.784187 4.284071 2.288804 17 C 2.783232 4.284611 3.298772 3.912316 2.288796 18 H 5.306959 5.688718 5.307473 5.689010 1.097462 19 H 3.415125 3.619248 2.232356 4.428243 3.256346 20 H 2.231929 4.429214 3.417221 3.618815 3.256312 21 H 5.776607 6.644502 5.777533 6.644369 1.097102 22 O 3.965803 5.356802 4.597345 4.840656 1.456218 23 O 4.596018 4.840841 3.966300 5.356603 1.456224 16 17 18 19 20 16 C 0.000000 17 C 1.351907 0.000000 18 H 2.974941 2.974953 0.000000 19 H 1.069042 2.247408 3.910816 0.000000 20 H 2.247403 1.069049 3.910880 2.890711 0.000000 21 H 3.013611 3.013590 1.866369 3.880335 3.880212 22 O 2.264921 1.405138 2.082995 3.318968 2.065988 23 O 1.405130 2.264901 2.083002 2.066001 3.318923 21 22 23 21 H 0.000000 22 O 2.078791 0.000000 23 O 2.078787 2.334050 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): 1.9056550 1.0502734 0.9696781 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 379.8926154707 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.255496483683E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=884645. 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 0.014637314 0.004804535 0.010894176 2 1 0.001588057 0.000476342 0.001053196 3 6 0.000506741 0.001210548 0.000172792 4 1 -0.000617486 -0.000146512 -0.000275690 5 6 0.000503632 -0.001209452 0.000169331 6 1 -0.000617753 0.000146459 -0.000276156 7 6 0.014622979 -0.004801927 0.010884640 8 1 0.001587551 -0.000476389 0.001053082 9 6 0.001854102 0.000150534 0.001441990 10 6 0.001849412 -0.000151150 0.001434385 11 1 -0.000853184 -0.000064922 0.000215280 12 1 0.000542131 0.000110030 -0.000988869 13 1 -0.000853351 0.000065367 0.000213639 14 1 0.000542312 -0.000110907 -0.000988593 15 6 -0.001693909 -0.000001965 0.000911253 16 6 -0.013959628 0.000817195 -0.013848130 17 6 -0.013969139 -0.000812796 -0.013857595 18 1 -0.000054333 0.000000207 0.000054440 19 1 -0.000172014 -0.000129815 0.000107310 20 1 -0.000171438 0.000130003 0.000108026 21 1 -0.000169550 -0.000000389 0.000148871 22 8 -0.002552985 0.000346002 0.000682812 23 8 -0.002549462 -0.000350998 0.000689810 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637314 RMS 0.004711891 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066563 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80457 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137865 1.395480 0.377624 2 1 0 0.959710 2.460124 0.238156 3 6 0 0.644325 0.726948 1.441016 4 1 0 0.103188 1.232081 2.236910 5 6 0 0.644390 -0.727342 1.440833 6 1 0 0.103175 -1.232722 2.236517 7 6 0 1.138178 -1.395544 0.377355 8 1 0 0.960123 -2.460149 0.237510 9 6 0 2.123266 0.771820 -0.572078 10 6 0 2.123712 -0.771468 -0.571924 11 1 0 1.997020 1.156035 -1.600998 12 1 0 3.129670 -1.125608 -0.249262 13 1 0 1.998246 -1.155955 -1.600835 14 1 0 3.129194 1.126609 -0.250050 15 6 0 -2.376586 -0.000392 0.329690 16 6 0 -0.691244 -0.674805 -1.063741 17 6 0 -0.691467 0.675504 -1.063276 18 1 0 -2.203872 -0.000780 1.413396 19 1 0 -0.208088 -1.446434 -1.623427 20 1 0 -0.208736 1.447668 -1.622602 21 1 0 -3.423127 -0.000411 0.000271 22 8 0 -1.719930 1.167161 -0.242036 23 8 0 -1.719623 -1.167340 -0.242930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088420 0.000000 3 C 1.349562 2.133129 0.000000 4 H 2.134057 2.497346 1.086939 0.000000 5 C 2.424934 3.421373 1.454290 2.183111 0.000000 6 H 3.381347 4.285348 2.183110 2.464803 1.086938 7 C 2.791024 3.862305 2.424919 3.381355 1.349558 8 H 3.862266 4.920273 3.421365 4.285382 2.133142 9 C 1.503962 2.204702 2.498365 3.490411 2.913138 10 C 2.563045 3.529067 2.913033 3.998284 2.498306 11 H 2.170352 2.481763 3.356746 4.280411 3.824847 12 H 3.273554 4.219452 3.530714 4.571579 3.031774 13 H 3.341313 4.187657 3.825086 4.901249 3.356841 14 H 2.105151 2.592927 3.032162 3.918266 3.531355 15 C 3.781815 4.146491 3.299996 3.362404 3.299908 16 C 3.115967 3.774701 3.165827 3.893794 2.838938 17 C 2.437419 2.757712 2.838743 3.439837 3.165920 18 H 3.766904 4.176780 2.939826 2.742380 2.939598 19 H 3.727233 4.482236 3.852403 4.708879 3.260906 20 H 2.411837 2.419246 3.260813 3.878093 3.852678 21 H 4.784721 5.031907 4.375953 4.353905 4.375882 22 O 2.933104 3.013770 2.935328 3.077848 3.465717 23 O 3.888235 4.535280 3.465870 3.902495 2.935509 6 7 8 9 10 6 H 0.000000 7 C 2.134063 0.000000 8 H 2.497391 1.088414 0.000000 9 C 3.998395 2.563062 3.529016 0.000000 10 C 3.490368 1.503954 2.204715 1.543288 0.000000 11 H 4.900952 3.340965 4.187129 1.105548 2.188678 12 H 3.917939 2.105126 2.593238 2.171932 1.114216 13 H 4.280474 2.170336 2.481559 2.188672 1.105545 14 H 4.572335 3.273994 4.219883 1.114212 2.171933 15 C 3.362118 3.781837 4.146387 4.653834 4.654047 16 C 3.440068 2.437828 2.758209 3.202487 2.859231 17 C 3.893765 3.116449 3.775196 2.858894 3.203183 18 H 2.741837 3.766702 4.176369 4.823188 4.823218 19 H 3.878366 2.412085 2.419798 3.385439 2.645474 20 H 4.708989 3.727983 4.482999 2.645488 3.386562 21 H 4.353641 4.784777 5.031846 5.629068 5.629330 22 O 3.902098 3.888429 4.535419 3.877548 4.317487 23 O 3.078071 2.933233 3.013837 4.316999 3.877651 11 12 13 14 15 11 H 0.000000 12 H 2.883744 0.000000 13 H 2.311990 1.762893 0.000000 14 H 1.762880 2.252216 2.883359 0.000000 15 C 4.918670 5.649792 4.919493 5.649765 0.000000 16 C 3.296572 3.932681 2.784480 4.301503 2.288419 17 C 2.783526 4.302058 3.298146 3.932210 2.288409 18 H 5.298328 5.698801 5.298850 5.699092 1.097383 19 H 3.411136 3.623795 2.225488 4.432174 3.257006 20 H 2.225057 4.433144 3.413224 3.623363 3.256976 21 H 5.768832 6.653381 5.769758 6.653251 1.097162 22 O 3.957603 5.364276 4.589993 4.849300 1.456451 23 O 4.588666 4.849477 3.958103 5.364073 1.456455 16 17 18 19 20 16 C 0.000000 17 C 1.350309 0.000000 18 H 2.979691 2.979703 0.000000 19 H 1.068691 2.247230 3.910928 0.000000 20 H 2.247228 1.068696 3.910991 2.894102 0.000000 21 H 3.008341 3.008315 1.866415 3.881218 3.881103 22 O 2.264119 1.404955 2.082965 3.320359 2.065999 23 O 1.404950 2.264099 2.082973 2.066011 3.320322 21 22 23 21 H 0.000000 22 O 2.079139 0.000000 23 O 2.079134 2.334502 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): 1.8978730 1.0445353 0.9653939 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 379.4507588890 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.284922258125E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=884645. 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=3.62D-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 0.013610461 0.004092792 0.010029116 2 1 0.001637898 0.000449204 0.001095836 3 6 0.000489020 0.000892608 0.000258466 4 1 -0.000505396 -0.000117149 -0.000232246 5 6 0.000486052 -0.000891515 0.000255200 6 1 -0.000505646 0.000117108 -0.000232679 7 6 0.013597831 -0.004090495 0.010020731 8 1 0.001637252 -0.000449218 0.001095646 9 6 0.002091850 0.000133775 0.001473118 10 6 0.002087473 -0.000134544 0.001465943 11 1 -0.000829950 -0.000076504 0.000227758 12 1 0.000518089 0.000077901 -0.000971215 13 1 -0.000830122 0.000076862 0.000226182 14 1 0.000518190 -0.000078748 -0.000970957 15 6 -0.001657982 -0.000001829 0.000892095 16 6 -0.013030014 0.000550685 -0.012741717 17 6 -0.013037389 -0.000546306 -0.012749215 18 1 -0.000038869 0.000000187 0.000051510 19 1 -0.000332026 -0.000091576 -0.000094627 20 1 -0.000331516 0.000091788 -0.000093983 21 1 -0.000172629 -0.000000395 0.000165259 22 8 -0.002703355 0.000230927 0.000411376 23 8 -0.002699223 -0.000235556 0.000418402 ------------------------------------------------------------------- Cartesian Forces: Max 0.013610461 RMS 0.004368555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548822 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06242 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151891 1.399495 0.387926 2 1 0 0.980589 2.465688 0.252149 3 6 0 0.644853 0.727797 1.441314 4 1 0 0.097310 1.230820 2.234344 5 6 0 0.644914 -0.728190 1.441129 6 1 0 0.097294 -1.231460 2.233946 7 6 0 1.152192 -1.399556 0.387649 8 1 0 0.980993 -2.465713 0.251501 9 6 0 2.125575 0.771929 -0.570500 10 6 0 2.126017 -0.771579 -0.570353 11 1 0 1.986659 1.155105 -1.598406 12 1 0 3.136483 -1.124943 -0.261265 13 1 0 1.987883 -1.155021 -1.598262 14 1 0 3.136008 1.125934 -0.262051 15 6 0 -2.378334 -0.000394 0.330633 16 6 0 -0.704704 -0.674215 -1.076781 17 6 0 -0.704934 0.674917 -1.076323 18 1 0 -2.204234 -0.000778 1.414038 19 1 0 -0.212872 -1.447682 -1.625719 20 1 0 -0.213514 1.448920 -1.624886 21 1 0 -3.425343 -0.000416 0.002482 22 8 0 -1.722158 1.167315 -0.241809 23 8 0 -1.721847 -1.167498 -0.242698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088370 0.000000 3 C 1.348292 2.132393 0.000000 4 H 2.133038 2.496834 1.087074 0.000000 5 C 2.427613 3.424501 1.455987 2.183296 0.000000 6 H 3.382586 4.286798 2.183295 2.462280 1.087074 7 C 2.799051 3.871424 2.427599 3.382593 1.348288 8 H 3.871389 4.931402 3.424494 4.286831 2.132405 9 C 1.503489 2.203761 2.498376 3.491646 2.913651 10 C 2.565303 3.531063 2.913551 3.998947 2.498320 11 H 2.168428 2.480798 3.350065 4.273797 3.819142 12 H 3.276101 4.219491 3.541136 4.584131 3.043595 13 H 3.342062 4.189057 3.819393 4.894423 3.350171 14 H 2.105713 2.589435 3.043980 3.934040 3.541771 15 C 3.798086 4.167744 3.302050 3.356906 3.301956 16 C 3.145248 3.803322 3.182412 3.903323 2.857315 17 C 2.473224 2.795118 2.857135 3.451542 3.182509 18 H 3.778524 4.192439 2.940895 2.736209 2.940664 19 H 3.744831 4.501689 3.856825 4.708575 3.264815 20 H 2.432732 2.446008 3.264720 3.877865 3.857091 21 H 4.802019 5.055319 4.378017 4.348130 4.377939 22 O 2.951378 3.038850 2.937486 3.073407 3.468177 23 O 3.904550 4.555006 3.468330 3.898333 2.937656 6 7 8 9 10 6 H 0.000000 7 C 2.133044 0.000000 8 H 2.496877 1.088364 0.000000 9 C 3.999052 2.565322 3.531018 0.000000 10 C 3.491604 1.503482 2.203773 1.543508 0.000000 11 H 4.894110 3.341713 4.188537 1.105763 2.188247 12 H 3.933713 2.105686 2.589736 2.171563 1.114201 13 H 4.273873 2.168414 2.480597 2.188240 1.105761 14 H 4.584876 3.276543 4.219923 1.114196 2.171563 15 C 3.356614 3.798094 4.167630 4.657652 4.657861 16 C 3.451758 2.473609 2.795599 3.218406 2.877313 17 C 3.903297 3.145723 3.803818 2.876986 3.219105 18 H 2.735663 3.778313 4.192025 4.825217 4.825247 19 H 3.878140 2.432975 2.446560 3.392418 2.653547 20 H 4.708675 3.745566 4.502447 2.653560 3.393531 21 H 4.347858 4.802059 5.055245 5.633607 5.633864 22 O 3.897934 3.904732 4.555138 3.881935 4.321539 23 O 3.073618 2.951489 3.038905 4.321053 3.882031 11 12 13 14 15 11 H 0.000000 12 H 2.882474 0.000000 13 H 2.310127 1.762880 0.000000 14 H 1.762867 2.250877 2.882084 0.000000 15 C 4.910145 5.659342 4.910972 5.659315 0.000000 16 C 3.295746 3.952586 2.784446 4.319189 2.288205 17 C 2.783491 4.319757 3.297326 3.952125 2.288195 18 H 5.289089 5.709084 5.289619 5.709372 1.097305 19 H 3.407812 3.630988 2.220298 4.438253 3.257481 20 H 2.219862 4.439224 3.409892 3.630556 3.257455 21 H 5.760889 6.662708 5.761815 6.662580 1.097229 22 O 3.949155 5.372264 4.582315 4.858384 1.456641 23 O 4.580988 4.858552 3.949659 5.372054 1.456645 16 17 18 19 20 16 C 0.000000 17 C 1.349132 0.000000 18 H 2.984340 2.984353 0.000000 19 H 1.068403 2.247085 3.911417 0.000000 20 H 2.247085 1.068408 3.911477 2.896603 0.000000 21 H 3.003446 3.003419 1.866440 3.881442 3.881334 22 O 2.263542 1.404854 2.082948 3.321350 2.065964 23 O 1.404850 2.263524 2.082956 2.065976 3.321319 21 22 23 21 H 0.000000 22 O 2.079451 0.000000 23 O 2.079445 2.334814 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): 1.8902900 1.0386006 0.9610149 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 378.9982776526 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.312266200608E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=884645. 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=7.66D-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 0.012541031 0.003401036 0.009158183 2 1 0.001636419 0.000406178 0.001101020 3 6 0.000494764 0.000656633 0.000310275 4 1 -0.000402857 -0.000090570 -0.000191289 5 6 0.000491966 -0.000655527 0.000307236 6 1 -0.000403100 0.000090545 -0.000191691 7 6 0.012530008 -0.003399061 0.009150891 8 1 0.001635683 -0.000406171 0.001100782 9 6 0.002247508 0.000109799 0.001459219 10 6 0.002243511 -0.000110688 0.001452515 11 1 -0.000786308 -0.000082832 0.000236425 12 1 0.000482619 0.000049314 -0.000928638 13 1 -0.000786507 0.000083121 0.000234937 14 1 0.000482650 -0.000050118 -0.000928358 15 6 -0.001597195 -0.000001689 0.000864339 16 6 -0.012056347 0.000371808 -0.011572380 17 6 -0.012061872 -0.000367627 -0.011578048 18 1 -0.000018816 0.000000171 0.000047421 19 1 -0.000446086 -0.000063149 -0.000244141 20 1 -0.000445635 0.000063378 -0.000243564 21 1 -0.000173039 -0.000000395 0.000181139 22 8 -0.002806489 0.000132114 0.000133386 23 8 -0.002801906 -0.000136268 0.000140340 ------------------------------------------------------------------- Cartesian Forces: Max 0.012541031 RMS 0.004014020 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304168 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 = 2.32027 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165868 1.403077 0.398090 2 1 0 1.002917 2.471156 0.267174 3 6 0 0.645439 0.728468 1.441699 4 1 0 0.092281 1.229780 2.232078 5 6 0 0.645498 -0.728860 1.441510 6 1 0 0.092261 -1.230421 2.231674 7 6 0 1.166157 -1.403136 0.397806 8 1 0 1.003311 -2.471181 0.266523 9 6 0 2.128219 0.772017 -0.568820 10 6 0 2.128656 -0.771667 -0.568681 11 1 0 1.976115 1.154058 -1.595535 12 1 0 3.143372 -1.124584 -0.273570 13 1 0 1.977336 -1.153971 -1.595411 14 1 0 3.142898 1.125564 -0.274351 15 6 0 -2.380149 -0.000396 0.331621 16 6 0 -0.718162 -0.673774 -1.089571 17 6 0 -0.718397 0.674481 -1.089119 18 1 0 -2.204327 -0.000776 1.414674 19 1 0 -0.219427 -1.448585 -1.629864 20 1 0 -0.220063 1.449826 -1.629024 21 1 0 -3.427740 -0.000422 0.005097 22 8 0 -1.724650 1.167406 -0.241803 23 8 0 -1.724336 -1.167592 -0.242685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088340 0.000000 3 C 1.347242 2.131727 0.000000 4 H 2.132166 2.496221 1.087196 0.000000 5 C 2.429951 3.427377 1.457328 2.183418 0.000000 6 H 3.383781 4.288383 2.183418 2.460201 1.087195 7 C 2.806212 3.879928 2.429938 3.383786 1.347239 8 H 3.879898 4.942337 3.427370 4.288414 2.131739 9 C 1.503087 2.202785 2.498544 3.492796 2.914193 10 C 2.567317 3.532965 2.914098 3.999608 2.498491 11 H 2.166345 2.480231 3.343145 4.266754 3.813078 12 H 3.278829 4.219395 3.551848 4.596788 3.055729 13 H 3.342307 4.190496 3.813340 4.887266 3.343262 14 H 2.106617 2.585224 3.056111 3.949596 3.552475 15 C 3.814235 4.190210 3.304195 3.352310 3.304096 16 C 3.174274 3.833205 3.198910 3.913271 2.875583 17 C 2.508605 2.833813 2.875415 3.463511 3.199009 18 H 3.789783 4.208754 2.941716 2.730719 2.941483 19 H 3.763458 4.522969 3.862908 4.710138 3.271000 20 H 2.456050 2.476764 3.270901 3.879960 3.863165 21 H 4.819282 5.080167 4.380171 4.343200 4.380087 22 O 2.969865 3.065689 2.940097 3.070052 3.470874 23 O 3.920741 4.575844 3.471027 3.895118 2.940257 6 7 8 9 10 6 H 0.000000 7 C 2.132172 0.000000 8 H 2.496260 1.088336 0.000000 9 C 3.999707 2.567337 3.532924 0.000000 10 C 3.492756 1.503081 2.202797 1.543685 0.000000 11 H 4.886939 3.341957 4.189984 1.105999 2.187719 12 H 3.949270 2.106589 2.585515 2.171360 1.114132 13 H 4.266841 2.166335 2.480034 2.187712 1.105997 14 H 4.597523 3.279271 4.219828 1.114127 2.171360 15 C 3.352011 3.814229 4.190085 4.661845 4.662051 16 C 3.463714 2.508968 2.834278 3.234715 2.895736 17 C 3.913246 3.174742 3.833698 2.895419 3.235416 18 H 2.730171 3.789564 4.208336 4.827257 4.827288 19 H 3.880235 2.456289 2.477312 3.401225 2.664174 20 H 4.710229 3.764178 4.523720 2.664186 3.402329 21 H 4.342919 4.819306 5.080079 5.638681 5.638933 22 O 3.894718 3.920912 4.575968 3.886885 4.326063 23 O 3.070249 2.969959 3.065729 4.325578 3.886975 11 12 13 14 15 11 H 0.000000 12 H 2.881369 0.000000 13 H 2.308029 1.762886 0.000000 14 H 1.762873 2.250148 2.880974 0.000000 15 C 4.901401 5.669157 4.902230 5.669130 0.000000 16 C 3.294859 3.972473 2.784273 4.337048 2.288105 17 C 2.783316 4.337629 3.296444 3.972017 2.288095 18 H 5.279308 5.719353 5.279846 5.719638 1.097231 19 H 3.405192 3.640458 2.216699 4.446222 3.257820 20 H 2.216257 4.447194 3.407264 3.640026 3.257797 21 H 5.752955 6.672399 5.753881 6.672272 1.097299 22 O 3.940613 5.380694 4.574467 4.867837 1.456796 23 O 4.573138 4.867996 3.941120 5.380476 1.456800 16 17 18 19 20 16 C 0.000000 17 C 1.348256 0.000000 18 H 2.988788 2.988802 0.000000 19 H 1.068169 2.246951 3.912185 0.000000 20 H 2.246951 1.068173 3.912243 2.898411 0.000000 21 H 2.998918 2.998890 1.866452 3.881178 3.881077 22 O 2.263111 1.404801 2.082943 3.322020 2.065896 23 O 1.404798 2.263094 2.082952 2.065907 3.321995 21 22 23 21 H 0.000000 22 O 2.079734 0.000000 23 O 2.079728 2.334998 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): 1.8829549 1.0324892 0.9565491 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 378.5383334865 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.337475489644E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=884645. 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 0.011480979 0.002767200 0.008311336 2 1 0.001593491 0.000353609 0.001076263 3 6 0.000522239 0.000483381 0.000342943 4 1 -0.000313147 -0.000067779 -0.000154557 5 6 0.000519633 -0.000482257 0.000340136 6 1 -0.000313388 0.000067770 -0.000154927 7 6 0.011471411 -0.002765539 0.008305042 8 1 0.001592711 -0.000353589 0.001076002 9 6 0.002333752 0.000084209 0.001413379 10 6 0.002330164 -0.000085190 0.001407171 11 1 -0.000728167 -0.000084333 0.000241360 12 1 0.000441514 0.000026614 -0.000868923 13 1 -0.000728408 0.000084568 0.000239977 14 1 0.000441485 -0.000027364 -0.000868603 15 6 -0.001518620 -0.000001550 0.000831720 16 6 -0.011082099 0.000252131 -0.010408457 17 6 -0.011086108 -0.000248269 -0.010412556 18 1 0.000004159 0.000000158 0.000042562 19 1 -0.000520564 -0.000043006 -0.000346384 20 1 -0.000520158 0.000043239 -0.000345854 21 1 -0.000171346 -0.000000388 0.000196371 22 8 -0.002877216 0.000055391 -0.000135383 23 8 -0.002872315 -0.000059006 -0.000128620 ------------------------------------------------------------------- Cartesian Forces: Max 0.011480979 RMS 0.003665114 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271594 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57813 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179804 1.406227 0.408126 2 1 0 1.026388 2.476401 0.283013 3 6 0 0.646122 0.729000 1.442165 4 1 0 0.088058 1.228947 2.230103 5 6 0 0.646177 -0.729390 1.441972 6 1 0 0.088034 -1.229588 2.229693 7 6 0 1.180082 -1.406284 0.407834 8 1 0 1.026770 -2.476426 0.282358 9 6 0 2.131178 0.772080 -0.567055 10 6 0 2.131610 -0.771732 -0.566924 11 1 0 1.965544 1.152935 -1.592385 12 1 0 3.150283 -1.124490 -0.286014 13 1 0 1.966762 -1.152845 -1.592281 14 1 0 3.149808 1.125460 -0.286790 15 6 0 -2.382023 -0.000398 0.332658 16 6 0 -0.731624 -0.673441 -1.102087 17 6 0 -0.731864 0.674153 -1.101639 18 1 0 -2.204069 -0.000774 1.415292 19 1 0 -0.227511 -1.449226 -1.635575 20 1 0 -0.228140 1.450471 -1.634727 21 1 0 -3.430321 -0.000428 0.008176 22 8 0 -1.727428 1.167442 -0.242043 23 8 0 -1.727108 -1.167631 -0.242919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088330 0.000000 3 C 1.346361 2.131114 0.000000 4 H 2.131416 2.495548 1.087303 0.000000 5 C 2.431965 3.429991 1.458389 2.183513 0.000000 6 H 3.384906 4.290038 2.183513 2.458535 1.087302 7 C 2.812511 3.887730 2.431952 3.384911 1.346358 8 H 3.887703 4.952827 3.429986 4.290068 2.131125 9 C 1.502742 2.201791 2.498842 3.493874 2.914760 10 C 2.569078 3.534724 2.914671 4.000272 2.498793 11 H 2.164160 2.480059 3.336029 4.259359 3.806731 12 H 3.281638 4.219140 3.562703 4.609418 3.067994 13 H 3.342122 4.191951 3.807005 4.879864 3.336158 14 H 2.107761 2.580432 3.068372 3.964816 3.563321 15 C 3.830261 4.213581 3.306462 3.348565 3.306358 16 C 3.203018 3.864016 3.215314 3.923576 2.893735 17 C 2.543579 2.873466 2.893578 3.475712 3.215414 18 H 3.800609 4.225435 2.942258 2.725798 2.942022 19 H 3.782970 4.545744 3.870450 4.713349 3.279145 20 H 2.481434 2.510797 3.279042 3.884065 3.870697 21 H 4.836516 5.106121 4.382439 4.339045 4.382350 22 O 2.988600 3.093955 2.943217 3.067780 3.473885 23 O 3.936844 4.597534 3.474038 3.892846 2.943365 6 7 8 9 10 6 H 0.000000 7 C 2.131422 0.000000 8 H 2.495585 1.088326 0.000000 9 C 4.000364 2.569098 3.534687 0.000000 10 C 3.493837 1.502736 2.201803 1.543812 0.000000 11 H 4.879523 3.341771 4.191447 1.106248 2.187119 12 H 3.964492 2.107731 2.580714 2.171299 1.114022 13 H 4.259459 2.164153 2.479863 2.187112 1.106246 14 H 4.610141 3.282081 4.219574 1.114017 2.171299 15 C 3.348259 3.830242 4.213445 4.666389 4.666593 16 C 3.475903 2.543922 2.873916 3.251373 2.914476 17 C 3.923550 3.203477 3.864504 2.914168 3.252074 18 H 2.725247 3.800382 4.225011 4.829220 4.829251 19 H 3.884341 2.481669 2.511340 3.411649 2.677026 20 H 4.713430 3.783675 4.546486 2.677035 3.412742 21 H 4.338755 4.836524 5.106016 5.644282 5.644530 22 O 3.892446 3.937006 4.597649 3.892400 4.331064 23 O 3.067962 2.988676 3.093979 4.330579 3.892483 11 12 13 14 15 11 H 0.000000 12 H 2.880431 0.000000 13 H 2.305781 1.762913 0.000000 14 H 1.762899 2.249951 2.880031 0.000000 15 C 4.892577 5.679151 4.893409 5.679122 0.000000 16 C 3.294049 3.992321 2.784135 4.355028 2.288077 17 C 2.783177 4.355620 3.295638 3.991871 2.288068 18 H 5.269045 5.729421 5.269591 5.729702 1.097162 19 H 3.403322 3.651885 2.214622 4.455840 3.258062 20 H 2.214175 4.456815 3.405386 3.651452 3.258041 21 H 5.745206 6.682396 5.746131 6.682269 1.097368 22 O 3.932134 5.389522 4.566608 4.877621 1.456924 23 O 4.565279 4.877773 3.932642 5.389295 1.456927 16 17 18 19 20 16 C 0.000000 17 C 1.347595 0.000000 18 H 2.992954 2.992968 0.000000 19 H 1.067980 2.246819 3.913130 0.000000 20 H 2.246821 1.067983 3.913185 2.899697 0.000000 21 H 2.994761 2.994732 1.866459 3.880583 3.880489 22 O 2.262775 1.404773 2.082948 3.322444 2.065801 23 O 1.404771 2.262760 2.082958 2.065811 3.322423 21 22 23 21 H 0.000000 22 O 2.079994 0.000000 23 O 2.079987 2.335074 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): 1.8758940 1.0262138 0.9519970 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 378.0729574601 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.360571677630E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=884645. 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 0.010457651 0.002209656 0.007504620 2 1 0.001519065 0.000297031 0.001029006 3 6 0.000569455 0.000356752 0.000365464 4 1 -0.000236926 -0.000049134 -0.000122756 5 6 0.000567053 -0.000355617 0.000362895 6 1 -0.000237166 0.000049142 -0.000123101 7 6 0.010449378 -0.002208275 0.007499215 8 1 0.001518273 -0.000297015 0.001028738 9 6 0.002364520 0.000060934 0.001348005 10 6 0.002361329 -0.000061972 0.001342300 11 1 -0.000660830 -0.000081920 0.000242778 12 1 0.000398828 0.000010258 -0.000798479 13 1 -0.000661108 0.000082114 0.000241513 14 1 0.000398761 -0.000010951 -0.000798114 15 6 -0.001428172 -0.000001420 0.000796918 16 6 -0.010132969 0.000171727 -0.009291266 17 6 -0.010135783 -0.000168249 -0.009294050 18 1 0.000028490 0.000000145 0.000037220 19 1 -0.000563145 -0.000029161 -0.000409583 20 1 -0.000562771 0.000029395 -0.000409090 21 1 -0.000167980 -0.000000377 0.000210759 22 8 -0.002925513 0.000001427 -0.000384739 23 8 -0.002920439 -0.000004490 -0.000378255 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457651 RMS 0.003331346 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387451 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83599 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193705 1.408961 0.418040 2 1 0 1.050708 2.481325 0.299459 3 6 0 0.646945 0.729421 1.442712 4 1 0 0.084594 1.228298 2.228404 5 6 0 0.646997 -0.729810 1.442516 6 1 0 0.084567 -1.228939 2.227989 7 6 0 1.193972 -1.409017 0.417741 8 1 0 1.051077 -2.481351 0.298799 9 6 0 2.134436 0.772118 -0.565215 10 6 0 2.134864 -0.771771 -0.565091 11 1 0 1.955093 1.151779 -1.588955 12 1 0 3.157184 -1.124613 -0.298451 13 1 0 1.956306 -1.151686 -1.588871 14 1 0 3.156707 1.125572 -0.299221 15 6 0 -2.383949 -0.000400 0.333748 16 6 0 -0.745096 -0.673187 -1.114314 17 6 0 -0.745338 0.673904 -1.113869 18 1 0 -2.203380 -0.000771 1.415885 19 1 0 -0.236912 -1.449673 -1.642590 20 1 0 -0.237535 1.450922 -1.641734 21 1 0 -3.433092 -0.000434 0.011782 22 8 0 -1.730517 1.167436 -0.242554 23 8 0 -1.730192 -1.167628 -0.243424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088335 0.000000 3 C 1.345613 2.130544 0.000000 4 H 2.130770 2.494850 1.087395 0.000000 5 C 2.433677 3.432339 1.459231 2.183599 0.000000 6 H 3.385945 4.291703 2.183599 2.457237 1.087394 7 C 2.817978 3.894776 2.433664 3.385949 1.345610 8 H 3.894752 4.962676 3.432334 4.291731 2.130555 9 C 1.502443 2.200799 2.499244 3.494890 2.915347 10 C 2.570588 3.536309 2.915262 4.000937 2.499199 11 H 2.161917 2.480266 3.328760 4.251688 3.800172 12 H 3.284449 4.218711 3.573568 4.621903 3.080239 13 H 3.341581 4.193408 3.800459 4.872290 3.328900 14 H 2.109064 2.575212 3.080612 3.979613 3.574176 15 C 3.846169 4.237571 3.308891 3.345613 3.308782 16 C 3.231471 3.895461 3.231636 3.934183 2.911787 17 C 2.578167 2.913770 2.911639 3.488113 3.231735 18 H 3.810935 4.242204 2.942491 2.721327 2.942253 19 H 3.803242 4.569712 3.879271 4.717996 3.288978 20 H 2.508561 2.547456 3.288871 3.889896 3.879508 21 H 4.853730 5.132870 4.384854 4.335586 4.384759 22 O 3.007623 3.123347 2.946914 3.066588 3.477294 23 O 3.952913 4.619848 3.477446 3.891509 2.947050 6 7 8 9 10 6 H 0.000000 7 C 2.130775 0.000000 8 H 2.494884 1.088332 0.000000 9 C 4.001023 2.570608 3.536276 0.000000 10 C 3.494856 1.502438 2.200810 1.543889 0.000000 11 H 4.871935 3.341229 4.192910 1.106504 2.186472 12 H 3.979291 2.109032 2.575487 2.171351 1.113881 13 H 4.251799 2.161913 2.480071 2.186464 1.106501 14 H 4.622614 3.284890 4.219146 1.113876 2.171350 15 C 3.345299 3.846138 4.237422 4.671266 4.671467 16 C 3.488293 2.578492 2.914203 3.268351 2.933519 17 C 3.934154 3.231921 3.895943 2.933218 3.269052 18 H 2.720773 3.810701 4.241774 4.831021 4.831052 19 H 3.890173 2.508794 2.547993 3.423505 2.691817 20 H 4.718067 3.803932 4.570444 2.691824 3.424588 21 H 4.335287 4.853723 5.132748 5.650410 5.650653 22 O 3.891108 3.953067 4.619954 3.898493 4.336557 23 O 3.066755 3.007681 3.123352 4.336071 3.898568 11 12 13 14 15 11 H 0.000000 12 H 2.879649 0.000000 13 H 2.303464 1.762959 0.000000 14 H 1.762946 2.250184 2.879247 0.000000 15 C 4.883809 5.689260 4.884643 5.689230 0.000000 16 C 3.293449 4.012132 2.784194 4.373097 2.288092 17 C 2.783235 4.373699 3.295040 4.011685 2.288084 18 H 5.258358 5.739129 5.258911 5.739405 1.097099 19 H 3.402251 3.665005 2.214021 4.466898 3.258231 20 H 2.213570 4.467875 3.404306 3.664570 3.258213 21 H 5.737812 6.692664 5.738735 6.692538 1.097434 22 O 3.923871 5.398725 4.558899 4.887732 1.457031 23 O 4.557568 4.887875 3.924379 5.398487 1.457034 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 H 2.996772 2.996786 0.000000 19 H 1.067827 2.246691 3.914151 0.000000 20 H 2.246693 1.067830 3.914203 2.900595 0.000000 21 H 2.990989 2.990960 1.866466 3.879794 3.879707 22 O 2.262502 1.404756 2.082961 3.322681 2.065686 23 O 1.404755 2.262488 2.082971 2.065695 3.322664 21 22 23 21 H 0.000000 22 O 2.080233 0.000000 23 O 2.080226 2.335065 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): 1.8691172 1.0197814 0.9473538 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 377.6032956562 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.381622442836E-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=884645. 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 0.009484147 0.001734144 0.006745474 2 1 0.001422360 0.000240859 0.000965902 3 6 0.000633681 0.000264323 0.000383084 4 1 -0.000173257 -0.000034539 -0.000095813 5 6 0.000631485 -0.000263188 0.000380749 6 1 -0.000173491 0.000034560 -0.000096134 7 6 0.009477003 -0.001733013 0.006740849 8 1 0.001421586 -0.000240854 0.000965641 9 6 0.002352875 0.000042060 0.001273559 10 6 0.002350046 -0.000043123 0.001268355 11 1 -0.000588710 -0.000076742 0.000241004 12 1 0.000357190 -0.000000472 -0.000722261 13 1 -0.000589020 0.000076905 0.000239861 14 1 0.000357101 -0.000000161 -0.000721857 15 6 -0.001330805 -0.000001299 0.000761768 16 6 -0.009224331 0.000117312 -0.008244241 17 6 -0.009226232 -0.000114239 -0.008245993 18 1 0.000052824 0.000000136 0.000031603 19 1 -0.000581178 -0.000019783 -0.000442464 20 1 -0.000580830 0.000020012 -0.000441999 21 1 -0.000163261 -0.000000364 0.000224037 22 8 -0.002957150 -0.000032335 -0.000608619 23 8 -0.002952033 0.000029799 -0.000602504 ------------------------------------------------------------------- Cartesian Forces: Max 0.009484147 RMS 0.003017723 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593378 at pt 71 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09386 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207575 1.411304 0.427833 2 1 0 1.075603 2.485856 0.316323 3 6 0 0.647958 0.729755 1.443348 4 1 0 0.081849 1.227808 2.226968 5 6 0 0.648006 -0.730142 1.443148 6 1 0 0.081818 -1.228448 2.226547 7 6 0 1.207832 -1.411358 0.427528 8 1 0 1.075959 -2.485882 0.315659 9 6 0 2.137986 0.772134 -0.563301 10 6 0 2.138410 -0.771789 -0.563185 11 1 0 1.944896 1.150622 -1.585250 12 1 0 3.164060 -1.124900 -0.310750 13 1 0 1.946104 -1.150526 -1.585186 14 1 0 3.163581 1.125848 -0.311513 15 6 0 -2.385920 -0.000402 0.334896 16 6 0 -0.758581 -0.672992 -1.126246 17 6 0 -0.758826 0.673713 -1.125803 18 1 0 -2.202182 -0.000769 1.416444 19 1 0 -0.247454 -1.449977 -1.650683 20 1 0 -0.248070 1.451230 -1.649818 21 1 0 -3.436059 -0.000440 0.015986 22 8 0 -1.733949 1.167400 -0.243360 23 8 0 -1.733619 -1.167595 -0.244223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088353 0.000000 3 C 1.344972 2.130013 0.000000 4 H 2.130214 2.494152 1.087472 0.000000 5 C 2.435113 3.434417 1.459897 2.183684 0.000000 6 H 3.386886 4.293323 2.183684 2.456256 1.087471 7 C 2.822663 3.901043 2.435101 3.386889 1.344970 8 H 3.901021 4.971738 3.434413 4.293349 2.130023 9 C 1.502181 2.199827 2.499723 3.495845 2.915940 10 C 2.571860 3.537703 2.915862 4.001597 2.499681 11 H 2.159654 2.480827 3.321383 4.243808 3.793467 12 H 3.287198 4.218107 3.584323 4.634141 3.092332 13 H 3.340755 4.194852 3.793765 4.864610 3.321534 14 H 2.110469 2.569718 3.092699 3.993914 3.584920 15 C 3.861963 4.261921 3.311526 3.343399 3.311412 16 C 3.259636 3.927284 3.247901 3.945048 2.929768 17 C 2.612386 2.954442 2.929628 3.500690 3.247999 18 H 3.820700 4.258809 2.942395 2.717195 2.942154 19 H 3.824169 4.594603 3.889218 4.723891 3.300273 20 H 2.537151 2.586170 3.300162 3.897209 3.889445 21 H 4.870932 5.160133 4.387453 4.332749 4.387351 22 O 3.026971 3.153595 2.951270 3.066479 3.481190 23 O 3.969005 4.642590 3.481341 3.891100 2.951393 6 7 8 9 10 6 H 0.000000 7 C 2.130219 0.000000 8 H 2.494183 1.088350 0.000000 9 C 4.001675 2.571880 3.537674 0.000000 10 C 3.495813 1.502177 2.199837 1.543923 0.000000 11 H 4.864240 3.340401 4.194361 1.106760 2.185801 12 H 3.993597 2.110436 2.569986 2.171485 1.113718 13 H 4.243930 2.159652 2.480633 2.185793 1.106757 14 H 4.634838 3.287636 4.218543 1.113714 2.171484 15 C 3.343078 3.861921 4.261758 4.676461 4.676659 16 C 3.500860 2.612696 2.954860 3.285635 2.952855 17 C 3.945016 3.260077 3.927758 2.952561 3.286334 18 H 2.716637 3.820460 4.258371 4.832580 4.832612 19 H 3.897487 2.537382 2.586700 3.436640 2.708309 20 H 4.723951 3.824844 4.595324 2.708312 3.437713 21 H 4.332440 4.870912 5.159993 5.657068 5.657307 22 O 3.890699 3.969151 4.642688 3.905186 4.342569 23 O 3.066629 3.027012 3.153581 4.342082 3.905253 11 12 13 14 15 11 H 0.000000 12 H 2.879012 0.000000 13 H 2.301148 1.763026 0.000000 14 H 1.763013 2.250748 2.878606 0.000000 15 C 4.875221 5.699441 4.876057 5.699408 0.000000 16 C 3.293181 4.031919 2.784598 4.391239 2.288131 17 C 2.783639 4.391851 3.294772 4.031473 2.288123 18 H 5.247297 5.748341 5.247857 5.748610 1.097044 19 H 3.402027 3.679609 2.214871 4.479220 3.258348 20 H 2.214416 4.480199 3.404073 3.679172 3.258332 21 H 5.730932 6.703188 5.731852 6.703062 1.097496 22 O 3.915974 5.408296 4.551491 4.898181 1.457122 23 O 4.550160 4.898316 3.916482 5.408047 1.457125 16 17 18 19 20 16 C 0.000000 17 C 1.346705 0.000000 18 H 3.000190 3.000204 0.000000 19 H 1.067704 2.246566 3.915155 0.000000 20 H 2.246569 1.067706 3.915204 2.901208 0.000000 21 H 2.987626 2.987598 1.866477 3.878936 3.878856 22 O 2.262271 1.404741 2.082981 3.322783 2.065556 23 O 1.404740 2.262260 2.082990 2.065565 3.322770 21 22 23 21 H 0.000000 22 O 2.080454 0.000000 23 O 2.080448 2.334995 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): 1.8626240 1.0131949 0.9426109 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 377.1298363656 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.400724399420E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=884645. 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=5.73D-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 0.008565857 0.001338761 0.006036329 2 1 0.001311382 0.000188283 0.000892516 3 6 0.000711317 0.000196861 0.000398838 4 1 -0.000120430 -0.000023545 -0.000073140 5 6 0.000709323 -0.000195741 0.000396730 6 1 -0.000120656 0.000023577 -0.000073437 7 6 0.008559693 -0.001337847 0.006032378 8 1 0.001310642 -0.000188292 0.000892271 9 6 0.002310105 0.000028189 0.001197931 10 6 0.002307599 -0.000029248 0.001193221 11 1 -0.000515256 -0.000069932 0.000236383 12 1 0.000318121 -0.000006802 -0.000643946 13 1 -0.000515589 0.000070071 0.000235365 14 1 0.000318026 0.000006227 -0.000643515 15 6 -0.001230575 -0.000001189 0.000727341 16 6 -0.008365411 0.000080204 -0.007279439 17 6 -0.008366635 -0.000077526 -0.007280413 18 1 0.000076055 0.000000128 0.000025825 19 1 -0.000580978 -0.000013429 -0.000452858 20 1 -0.000580652 0.000013649 -0.000452421 21 1 -0.000157405 -0.000000349 0.000235902 22 8 -0.002974791 -0.000049997 -0.000803768 23 8 -0.002969743 0.000047943 -0.000798093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008565857 RMS 0.002726576 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846244 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35173 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221409 1.413286 0.437501 2 1 0 1.100818 2.489947 0.333427 3 6 0 0.649215 0.730019 1.444083 4 1 0 0.079798 1.227449 2.225787 5 6 0 0.649260 -0.730404 1.443880 6 1 0 0.079761 -1.228089 2.225361 7 6 0 1.221656 -1.413339 0.437189 8 1 0 1.101158 -2.489973 0.332758 9 6 0 2.141821 0.772131 -0.561307 10 6 0 2.142241 -0.771788 -0.561199 11 1 0 1.935079 1.149490 -1.581275 12 1 0 3.170909 -1.125307 -0.322786 13 1 0 1.936281 -1.149392 -1.581231 14 1 0 3.170428 1.126245 -0.323541 15 6 0 -2.387930 -0.000404 0.336109 16 6 0 -0.772086 -0.672840 -1.137882 17 6 0 -0.772332 0.673566 -1.137440 18 1 0 -2.200405 -0.000766 1.416960 19 1 0 -0.258987 -1.450177 -1.659664 20 1 0 -0.259597 1.451434 -1.658791 21 1 0 -3.439230 -0.000447 0.020855 22 8 0 -1.737760 1.167345 -0.244481 23 8 0 -1.737423 -1.167542 -0.245337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088381 0.000000 3 C 1.344421 2.129519 0.000000 4 H 2.129737 2.493474 1.087536 0.000000 5 C 2.436301 3.436229 1.460423 2.183771 0.000000 6 H 3.387723 4.294853 2.183771 2.455538 1.087534 7 C 2.826625 3.906534 2.436289 3.387725 1.344419 8 H 3.906515 4.979920 3.436225 4.294876 2.129528 9 C 1.501951 2.198893 2.500248 3.496735 2.916527 10 C 2.572913 3.538903 2.916455 4.002238 2.500210 11 H 2.157399 2.481714 3.313940 4.235785 3.786674 12 H 3.289839 4.217340 3.594858 4.646037 3.104154 13 H 3.339706 4.196273 3.786984 4.856880 3.314101 14 H 2.111932 2.564095 3.104514 4.007657 3.595443 15 C 3.877644 4.286399 3.314418 3.341883 3.314299 16 C 3.287518 3.959260 3.264147 3.956144 2.947716 17 C 2.646248 2.995227 2.947583 3.513433 3.264241 18 H 3.829842 4.275017 2.941957 2.713307 2.941714 19 H 3.845659 4.620179 3.900171 4.730876 3.312849 20 H 2.566958 2.626437 3.312734 3.905804 3.900385 21 H 4.888127 5.187658 4.390277 4.330474 4.390169 22 O 3.046681 3.184459 2.956375 3.067467 3.485667 23 O 3.985176 4.665598 3.485817 3.891623 2.956484 6 7 8 9 10 6 H 0.000000 7 C 2.129741 0.000000 8 H 2.493502 1.088378 0.000000 9 C 4.002311 2.572932 3.538878 0.000000 10 C 3.496705 1.501947 2.198902 1.543919 0.000000 11 H 4.856497 3.339351 4.195788 1.107013 2.185127 12 H 4.007345 2.111898 2.564355 2.171678 1.113541 13 H 4.235917 2.157400 2.481519 2.185119 1.107010 14 H 4.646721 3.290275 4.217776 1.113536 2.171676 15 C 3.341554 3.877591 4.286222 4.681966 4.682162 16 C 3.513594 2.646543 2.995629 3.303216 2.972483 17 C 3.956107 3.287950 3.959726 2.972194 3.303913 18 H 2.712745 3.829596 4.274572 4.833822 4.833856 19 H 3.906084 2.567188 2.626959 3.450930 2.726304 20 H 4.730924 3.846319 4.620889 2.726304 3.451993 21 H 4.330155 4.888093 5.187499 5.664267 5.664501 22 O 3.891221 3.985316 4.665687 3.912509 4.349133 23 O 3.067600 3.046704 3.184425 4.348644 3.912568 11 12 13 14 15 11 H 0.000000 12 H 2.878502 0.000000 13 H 2.298883 1.763113 0.000000 14 H 1.763101 2.251552 2.878095 0.000000 15 C 4.866932 5.709662 4.867767 5.709625 0.000000 16 C 3.293361 4.051705 2.785482 4.409453 2.288181 17 C 2.784524 4.410074 3.294952 4.051261 2.288173 18 H 5.235908 5.756936 5.236473 5.757200 1.096998 19 H 3.402696 3.695533 2.217165 4.492668 3.258427 20 H 2.216706 4.493648 3.404731 3.695094 3.258413 21 H 5.724716 6.713965 5.725632 6.713838 1.097550 22 O 3.908592 5.418248 4.544529 4.908997 1.457203 23 O 4.543198 4.909125 3.909097 5.417987 1.457206 16 17 18 19 20 16 C 0.000000 17 C 1.346406 0.000000 18 H 3.003165 3.003178 0.000000 19 H 1.067604 2.246447 3.916058 0.000000 20 H 2.246449 1.067606 3.916103 2.901611 0.000000 21 H 2.984701 2.984675 1.866493 3.878119 3.878045 22 O 2.262073 1.404723 2.083005 3.322790 2.065417 23 O 1.404722 2.262063 2.083014 2.065424 3.322779 21 22 23 21 H 0.000000 22 O 2.080659 0.000000 23 O 2.080652 2.334887 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): 1.8564072 1.0064549 0.9377574 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 376.6526037647 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.417992185801E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=884645. 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 0.007704383 0.001017254 0.005377036 2 1 0.001192728 0.000141369 0.000813299 3 6 0.000797972 0.000147580 0.000414588 4 1 -0.000076522 -0.000015595 -0.000053928 5 6 0.000796174 -0.000146492 0.000412696 6 1 -0.000076738 0.000015637 -0.000054199 7 6 0.007699057 -0.001016529 0.005373666 8 1 0.001192039 -0.000141393 0.000813075 9 6 0.002245414 0.000018895 0.001126204 10 6 0.002243185 -0.000019922 0.001121973 11 1 -0.000443002 -0.000062439 0.000229266 12 1 0.000282464 -0.000010009 -0.000566162 13 1 -0.000443348 0.000062561 0.000228369 14 1 0.000282376 0.000009492 -0.000565718 15 6 -0.001130706 -0.000001085 0.000694018 16 6 -0.007561613 0.000054762 -0.006401800 17 6 -0.007562363 -0.000052451 -0.006402236 18 1 0.000097313 0.000000120 0.000019929 19 1 -0.000567629 -0.000009078 -0.000447164 20 1 -0.000567327 0.000009285 -0.000446756 21 1 -0.000150546 -0.000000332 0.000246022 22 8 -0.002979097 -0.000055998 -0.000968680 23 8 -0.002974215 0.000054368 -0.000963499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704383 RMS 0.002458682 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114511 at pt 36 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60959 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235192 1.414941 0.447030 2 1 0 1.126112 2.493574 0.350603 3 6 0 0.650775 0.730226 1.444934 4 1 0 0.078431 1.227195 2.224865 5 6 0 0.650817 -0.730609 1.444728 6 1 0 0.078390 -1.227833 2.224433 7 6 0 1.235430 -1.414992 0.446713 8 1 0 1.126439 -2.493599 0.349928 9 6 0 2.145944 0.772115 -0.559223 10 6 0 2.146360 -0.771773 -0.559122 11 1 0 1.925764 1.148403 -1.577039 12 1 0 3.177738 -1.125798 -0.334440 13 1 0 1.926958 -1.148302 -1.577013 14 1 0 3.177255 1.126725 -0.335185 15 6 0 -2.389974 -0.000406 0.337394 16 6 0 -0.785612 -0.672722 -1.149225 17 6 0 -0.785860 0.673452 -1.148784 18 1 0 -2.197979 -0.000764 1.417425 19 1 0 -0.271387 -1.450299 -1.669371 20 1 0 -0.271991 1.451561 -1.668488 21 1 0 -3.442609 -0.000455 0.026458 22 8 0 -1.741986 1.167280 -0.245937 23 8 0 -1.741642 -1.167480 -0.246786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088414 0.000000 3 C 1.343946 2.129061 0.000000 4 H 2.129329 2.492832 1.087587 0.000000 5 C 2.437269 3.437786 1.460835 2.183858 0.000000 6 H 3.388452 4.296258 2.183859 2.455028 1.087586 7 C 2.829933 3.911275 2.437259 3.388454 1.343945 8 H 3.911259 4.987173 3.437782 4.296279 2.129070 9 C 1.501746 2.198013 2.500787 3.497550 2.917088 10 C 2.573769 3.539914 2.917022 4.002847 2.500752 11 H 2.155177 2.482888 3.306478 4.227685 3.779848 12 H 3.292345 4.216432 3.605072 4.657501 3.115596 13 H 3.338489 4.197656 3.780170 4.849156 3.306649 14 H 2.113418 2.558470 3.115949 4.020778 3.605644 15 C 3.893207 4.310797 3.317623 3.341044 3.317499 16 C 3.315119 3.991191 3.280417 3.967460 2.965682 17 C 2.679754 3.035892 2.965555 3.526349 3.280508 18 H 3.838301 4.290619 2.941174 2.709592 2.940929 19 H 3.867626 4.646227 3.912029 4.738820 3.326563 20 H 2.597760 2.667810 3.326443 3.915525 3.912232 21 H 4.905308 5.215214 4.393377 4.328722 4.393262 22 O 3.066778 3.215727 2.962324 3.069588 3.490822 23 O 4.001477 4.688731 3.490969 3.893095 2.962420 6 7 8 9 10 6 H 0.000000 7 C 2.129333 0.000000 8 H 2.492857 1.088412 0.000000 9 C 4.002913 2.573787 3.539892 0.000000 10 C 3.497523 1.501742 2.198022 1.543888 0.000000 11 H 4.848760 3.338132 4.197178 1.107258 2.184466 12 H 4.020472 2.113384 2.558724 2.171911 1.113353 13 H 4.227827 2.155180 2.482692 2.184457 1.107255 14 H 4.658171 3.292776 4.216868 1.113348 2.171909 15 C 3.340706 3.893143 4.310607 4.687778 4.687972 16 C 3.526502 2.680036 3.036279 3.321096 2.992406 17 C 3.967418 3.315542 3.991646 2.992122 3.321790 18 H 2.709026 3.838049 4.290167 4.834682 4.834716 19 H 3.915806 2.597990 2.668325 3.466272 2.745642 20 H 4.738856 3.868271 4.646924 2.745638 3.467323 21 H 4.328393 4.905260 5.215036 5.672020 5.672249 22 O 3.892694 4.001612 4.688812 3.920498 4.356288 23 O 3.069704 3.066783 3.215672 4.355797 3.920548 11 12 13 14 15 11 H 0.000000 12 H 2.878103 0.000000 13 H 2.296705 1.763220 0.000000 14 H 1.763207 2.252524 2.877695 0.000000 15 C 4.859055 5.719902 4.859890 5.719863 0.000000 16 C 3.294098 4.071522 2.786973 4.427752 2.288235 17 C 2.786016 4.428381 3.295687 4.071079 2.288229 18 H 5.224238 5.764813 5.224808 5.765069 1.096964 19 H 3.404299 3.712654 2.220913 4.507132 3.258482 20 H 2.220449 4.508114 3.406323 3.712211 3.258470 21 H 5.719310 6.725001 5.720221 6.724873 1.097598 22 O 3.901869 5.428602 4.538154 4.920217 1.457276 23 O 4.536822 4.920337 3.902371 5.428328 1.457279 16 17 18 19 20 16 C 0.000000 17 C 1.346174 0.000000 18 H 3.005661 3.005674 0.000000 19 H 1.067523 2.246333 3.916786 0.000000 20 H 2.246335 1.067525 3.916828 2.901861 0.000000 21 H 2.982248 2.982224 1.866518 3.877439 3.877372 22 O 2.261899 1.404698 2.083034 3.322732 2.065273 23 O 1.404697 2.261890 2.083043 2.065281 3.322723 21 22 23 21 H 0.000000 22 O 2.080847 0.000000 23 O 2.080841 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): 1.8504549 0.9995605 0.9327817 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 376.1713162309 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.433551186184E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=884645. 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 0.006899758 0.000761128 0.004766394 2 1 0.001071596 0.000101232 0.000731703 3 6 0.000888802 0.000111550 0.000431519 4 1 -0.000039790 -0.000010081 -0.000037357 5 6 0.000887187 -0.000110510 0.000429833 6 1 -0.000039990 0.000010127 -0.000037601 7 6 0.006895153 -0.000760565 0.004763519 8 1 0.001070963 -0.000101267 0.000731501 9 6 0.002166019 0.000013242 0.001060948 10 6 0.002164025 -0.000014220 0.001057180 11 1 -0.000373719 -0.000054934 0.000219963 12 1 0.000250594 -0.000011173 -0.000490755 13 1 -0.000374066 0.000055045 0.000219182 14 1 0.000250520 0.000010711 -0.000490314 15 6 -0.001033680 -0.000000990 0.000661596 16 6 -0.006815831 0.000037276 -0.005611826 17 6 -0.006816260 -0.000035294 -0.005611908 18 1 0.000115931 0.000000112 0.000013894 19 1 -0.000545075 -0.000006048 -0.000430338 20 1 -0.000544799 0.000006240 -0.000429967 21 1 -0.000142764 -0.000000313 0.000254063 22 8 -0.002969605 -0.000054400 -0.001102941 23 8 -0.002964968 0.000053132 -0.001098287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899758 RMS 0.002213929 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374735 at pt 36 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.86746 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248902 1.416304 0.456401 2 1 0 1.151262 2.496730 0.367686 3 6 0 0.652700 0.730388 1.445922 4 1 0 0.077763 1.227020 2.224215 5 6 0 0.652739 -0.730769 1.445712 6 1 0 0.077717 -1.227658 2.223777 7 6 0 1.249131 -1.416355 0.456078 8 1 0 1.151574 -2.496757 0.367006 9 6 0 2.150358 0.772088 -0.557033 10 6 0 2.150771 -0.771749 -0.556939 11 1 0 1.917071 1.147368 -1.572556 12 1 0 3.184559 -1.126344 -0.345590 13 1 0 1.918257 -1.147266 -1.572549 14 1 0 3.184074 1.127260 -0.346325 15 6 0 -2.392050 -0.000408 0.338756 16 6 0 -0.799163 -0.672630 -1.160280 17 6 0 -0.799411 0.673363 -1.159839 18 1 0 -2.194849 -0.000761 1.417825 19 1 0 -0.284544 -1.450365 -1.679662 20 1 0 -0.285141 1.451632 -1.678771 21 1 0 -3.446199 -0.000462 0.032857 22 8 0 -1.746660 1.167215 -0.247746 23 8 0 -1.746309 -1.167416 -0.248588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088450 0.000000 3 C 1.343536 2.128644 0.000000 4 H 2.128981 2.492241 1.087629 0.000000 5 C 2.438046 3.439101 1.461156 2.183941 0.000000 6 H 3.389075 4.297515 2.183943 2.454678 1.087628 7 C 2.832659 3.915306 2.438036 3.389076 1.343535 8 H 3.915292 4.993487 3.439098 4.297535 2.128651 9 C 1.501561 2.197200 2.501309 3.498278 2.917607 10 C 2.574452 3.540749 2.917547 4.003405 2.501277 11 H 2.153007 2.484306 3.299047 4.219581 3.773045 12 H 3.294695 4.215415 3.614869 4.668447 3.126556 13 H 3.337149 4.198987 3.773378 4.841494 3.299227 14 H 2.114901 2.552956 3.126901 4.033212 3.615429 15 C 3.908638 4.334928 3.321202 3.340885 3.321072 16 C 3.342436 4.022895 3.296764 3.979004 2.983721 17 C 2.712892 3.076220 2.983600 3.539462 3.296850 18 H 3.846015 4.305429 2.940051 2.706008 2.939804 19 H 3.889989 4.672551 3.924714 4.747621 3.341299 20 H 2.629352 2.709883 3.341173 3.926251 3.924905 21 H 4.922459 5.242589 4.396802 4.327479 4.396681 22 O 3.087275 3.247202 2.969218 3.072896 3.496749 23 O 4.017949 4.711866 3.496894 3.895551 2.969301 6 7 8 9 10 6 H 0.000000 7 C 2.128984 0.000000 8 H 2.492263 1.088448 0.000000 9 C 4.003464 2.574468 3.540730 0.000000 10 C 3.498254 1.501558 2.197208 1.543837 0.000000 11 H 4.841086 3.336791 4.198516 1.107495 2.183827 12 H 4.032911 2.114866 2.553205 2.172170 1.113160 13 H 4.219732 2.153013 2.484110 2.183818 1.107492 14 H 4.669102 3.295123 4.215851 1.113155 2.172167 15 C 3.340539 3.908564 4.334723 4.693897 4.694088 16 C 3.539607 2.713162 3.076592 3.339281 3.012632 17 C 3.978956 3.342848 4.023339 3.012352 3.339972 18 H 2.705437 3.845758 4.304969 4.835099 4.835134 19 H 3.926533 2.629582 2.710391 3.482577 2.766185 20 H 4.747645 3.890619 4.673235 2.766176 3.483617 21 H 4.327138 4.922397 5.242390 5.680340 5.680565 22 O 3.895150 4.018080 4.711939 3.929190 4.364074 23 O 3.072994 3.087262 3.247126 4.363581 3.929232 11 12 13 14 15 11 H 0.000000 12 H 2.877801 0.000000 13 H 2.294634 1.763345 0.000000 14 H 1.763333 2.253604 2.877392 0.000000 15 C 4.851704 5.730151 4.852537 5.730108 0.000000 16 C 3.295496 4.091408 2.789196 4.446157 2.288292 17 C 2.788242 4.446793 3.297081 4.090964 2.288286 18 H 5.212337 5.771880 5.212911 5.772129 1.096940 19 H 3.406875 3.730872 2.226134 4.522527 3.258523 20 H 2.225667 4.523510 3.408887 3.730427 3.258512 21 H 5.714852 6.736304 5.715757 6.736176 1.097636 22 O 3.895952 5.439385 4.532498 4.931882 1.457345 23 O 4.531167 4.931994 3.896450 5.439097 1.457348 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 3.007652 3.007664 0.000000 19 H 1.067456 2.246225 3.917275 0.000000 20 H 2.246228 1.067458 3.917312 2.901997 0.000000 21 H 2.980300 2.980277 1.866551 3.876984 3.876924 22 O 2.261747 1.404665 2.083067 3.322633 2.065130 23 O 1.404664 2.261739 2.083075 2.065137 3.322627 21 22 23 21 H 0.000000 22 O 2.081019 0.000000 23 O 2.081014 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): 1.8447528 0.9925110 0.9276725 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 375.6855188637 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447532429069E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=884645. 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=5.80D-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 0.006151590 0.000561004 0.004202978 2 1 0.000951919 0.000068246 0.000650359 3 6 0.000978868 0.000085076 0.000450362 4 1 -0.000008855 -0.000006419 -0.000022753 5 6 0.000977423 -0.000084099 0.000448877 6 1 -0.000009039 0.000006468 -0.000022970 7 6 0.006147600 -0.000560577 0.004200525 8 1 0.000951346 -0.000068292 0.000650179 9 6 0.002077311 0.000010188 0.001002694 10 6 0.002075521 -0.000011100 0.000999370 11 1 -0.000308582 -0.000047819 0.000208782 12 1 0.000222625 -0.000011099 -0.000419028 13 1 -0.000308922 0.000047920 0.000208108 14 1 0.000222569 0.000010688 -0.000418601 15 6 -0.000941370 -0.000000899 0.000629438 16 6 -0.006129153 0.000025268 -0.004907136 17 6 -0.006129387 -0.000023572 -0.004907013 18 1 0.000131411 0.000000105 0.000007667 19 1 -0.000516316 -0.000003899 -0.000406128 20 1 -0.000516072 0.000004076 -0.000405799 21 1 -0.000134098 -0.000000294 0.000259704 22 8 -0.002945358 -0.000048525 -0.001206864 23 8 -0.002941033 0.000047554 -0.001202749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151590 RMS 0.001991682 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606985 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12532 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262506 1.417413 0.465587 2 1 0 1.176051 2.499428 0.384513 3 6 0 0.655052 0.730512 1.447069 4 1 0 0.077821 1.226903 2.223863 5 6 0 0.655088 -0.730891 1.446856 6 1 0 0.077770 -1.227539 2.223419 7 6 0 1.262726 -1.417462 0.465259 8 1 0 1.176348 -2.499454 0.383829 9 6 0 2.155071 0.772056 -0.554720 10 6 0 2.155479 -0.771718 -0.554633 11 1 0 1.909119 1.146392 -1.567845 12 1 0 3.191390 -1.126921 -0.356114 13 1 0 1.910297 -1.146287 -1.567856 14 1 0 3.190904 1.127827 -0.356838 15 6 0 -2.394156 -0.000410 0.340199 16 6 0 -0.812739 -0.672557 -1.171055 17 6 0 -0.812988 0.673295 -1.170614 18 1 0 -2.190967 -0.000758 1.418146 19 1 0 -0.298356 -1.450390 -1.690411 20 1 0 -0.298947 1.451661 -1.689512 21 1 0 -3.450001 -0.000470 0.040103 22 8 0 -1.751815 1.167153 -0.249922 23 8 0 -1.751457 -1.167356 -0.250757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088486 0.000000 3 C 1.343183 2.128268 0.000000 4 H 2.128687 2.491714 1.087661 0.000000 5 C 2.438659 3.440194 1.461404 2.184018 0.000000 6 H 3.389594 4.298613 2.184019 2.454442 1.087660 7 C 2.834876 3.918681 2.438650 3.389595 1.343182 8 H 3.918668 4.998882 3.440191 4.298630 2.128275 9 C 1.501394 2.196463 2.501788 3.498910 2.918065 10 C 2.574985 3.541422 2.918012 4.003897 2.501759 11 H 2.150908 2.485919 3.291709 4.211553 3.766326 12 H 3.296880 4.214324 3.624160 4.678790 3.136936 13 H 3.335728 4.200250 3.766668 4.833955 3.291897 14 H 2.116355 2.547650 3.137274 4.044888 3.624708 15 C 3.923917 4.358615 3.325218 3.341430 3.325083 16 C 3.369454 4.054204 3.313244 3.990804 3.001895 17 C 2.745640 3.116000 3.001779 3.552815 3.313326 18 H 3.852928 4.319275 2.938608 2.702541 2.938357 19 H 3.912661 4.698962 3.938160 4.757199 3.356960 20 H 2.661533 2.752274 3.356830 3.937889 3.938339 21 H 4.939550 5.269579 4.400608 4.326752 4.400480 22 O 3.108170 3.278699 2.977153 3.077458 3.503542 23 O 4.034620 4.734889 3.503684 3.899035 2.977222 6 7 8 9 10 6 H 0.000000 7 C 2.128689 0.000000 8 H 2.491733 1.088485 0.000000 9 C 4.003950 2.575000 3.541406 0.000000 10 C 3.498889 1.501390 2.196470 1.543774 0.000000 11 H 4.833536 3.335369 4.199784 1.107719 2.183218 12 H 4.044594 2.116321 2.547893 2.172444 1.112965 13 H 4.211712 2.150916 2.485722 2.183208 1.107716 14 H 4.679431 3.297303 4.214759 1.112960 2.172441 15 C 3.341075 3.923833 4.358397 4.700324 4.700513 16 C 3.552952 2.745899 3.116357 3.357778 3.033171 17 C 3.990749 3.369856 4.054637 3.032895 3.358465 18 H 2.701966 3.852666 4.318807 4.835027 4.835062 19 H 3.938172 2.661762 2.752773 3.499766 2.787811 20 H 4.757211 3.913276 4.699632 2.787798 3.500795 21 H 4.326400 4.939476 5.269362 5.689239 5.689459 22 O 3.898634 4.034747 4.734954 3.938625 4.372530 23 O 3.077538 3.108140 3.278601 4.372033 3.938657 11 12 13 14 15 11 H 0.000000 12 H 2.877579 0.000000 13 H 2.292680 1.763489 0.000000 14 H 1.763478 2.254748 2.877171 0.000000 15 C 4.844994 5.740401 4.845825 5.740354 0.000000 16 C 3.297656 4.111402 2.792274 4.464693 2.288351 17 C 2.791322 4.465336 3.299236 4.110958 2.288345 18 H 5.200269 5.778062 5.200846 5.778304 1.096930 19 H 3.410461 3.750108 2.232855 4.538783 3.258558 20 H 2.232386 4.539767 3.412461 3.749659 3.258548 21 H 5.711476 6.747885 5.712374 6.747758 1.097664 22 O 3.890989 5.450627 4.527695 4.944032 1.457411 23 O 4.526364 4.944136 3.891482 5.450326 1.457413 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 3.009117 3.009128 0.000000 19 H 1.067401 2.246124 3.917465 0.000000 20 H 2.246126 1.067402 3.917499 2.902051 0.000000 21 H 2.978885 2.978865 1.866593 3.876831 3.876777 22 O 2.261612 1.404624 2.083104 3.322512 2.064992 23 O 1.404624 2.261605 2.083112 2.064998 3.322507 21 22 23 21 H 0.000000 22 O 2.081176 0.000000 23 O 2.081171 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): 1.8392849 0.9853063 0.9224203 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 375.1946980897 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.460068835854E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=884645. 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=2.70D-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 0.005459465 0.000407462 0.003685527 2 1 0.000836601 0.000042273 0.000571259 3 6 0.001063462 0.000065421 0.000471376 4 1 0.000017265 -0.000004103 -0.000009652 5 6 0.001062174 -0.000064520 0.000470082 6 1 0.000017099 0.000004153 -0.000009842 7 6 0.005456003 -0.000407145 0.003683433 8 1 0.000836087 -0.000042326 0.000571098 9 6 0.001983228 0.000008740 0.000950641 10 6 0.001981617 -0.000009577 0.000947734 11 1 -0.000248388 -0.000041271 0.000195993 12 1 0.000198470 -0.000010343 -0.000351915 13 1 -0.000248711 0.000041363 0.000195420 14 1 0.000198436 0.000009979 -0.000351514 15 6 -0.000855158 -0.000000816 0.000596647 16 6 -0.005501250 0.000017057 -0.004283449 17 6 -0.005501383 -0.000015604 -0.004283232 18 1 0.000143398 0.000000101 0.000001185 19 1 -0.000483627 -0.000002349 -0.000377355 20 1 -0.000483421 0.000002511 -0.000377074 21 1 -0.000124594 -0.000000276 0.000262653 22 8 -0.002905368 -0.000040857 -0.001281297 23 8 -0.002901406 0.000040127 -0.001277718 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501383 RMS 0.001790959 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792688 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38318 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275963 1.418302 0.474555 2 1 0 1.200269 2.501688 0.400923 3 6 0 0.657889 0.730608 1.448405 4 1 0 0.078643 1.226824 2.223845 5 6 0 0.657921 -0.730984 1.448188 6 1 0 0.078587 -1.227458 2.223395 7 6 0 1.276174 -1.418351 0.474222 8 1 0 1.200551 -2.501716 0.400234 9 6 0 2.160090 0.772021 -0.552267 10 6 0 2.160494 -0.771685 -0.552188 11 1 0 1.902029 1.145476 -1.562933 12 1 0 3.198252 -1.127511 -0.365891 13 1 0 1.903197 -1.145369 -1.562961 14 1 0 3.197764 1.128407 -0.366604 15 6 0 -2.396290 -0.000412 0.341722 16 6 0 -0.826338 -0.672501 -1.181558 17 6 0 -0.826587 0.673241 -1.181116 18 1 0 -2.186304 -0.000756 1.418369 19 1 0 -0.312726 -1.450385 -1.701503 20 1 0 -0.313311 1.451661 -1.700595 21 1 0 -3.454008 -0.000479 0.048227 22 8 0 -1.757476 1.167100 -0.252472 23 8 0 -1.757111 -1.167304 -0.253300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 C 1.342879 2.127938 0.000000 4 H 2.128439 2.491258 1.087687 0.000000 5 C 2.439133 3.441087 1.461592 2.184083 0.000000 6 H 3.390015 4.299548 2.184084 2.454282 1.087686 7 C 2.836653 3.921459 2.439125 3.390016 1.342878 8 H 3.921448 5.003404 3.441084 4.299563 2.127944 9 C 1.501240 2.195809 2.502201 3.499437 2.918451 10 C 2.575391 3.541952 2.918403 4.004310 2.502176 11 H 2.148895 2.487671 3.284533 4.203694 3.759756 12 H 3.298895 4.213196 3.632866 4.688452 3.146648 13 H 3.334262 4.201425 3.760107 4.826613 3.284729 14 H 2.117759 2.542633 3.146977 4.055739 3.633401 15 C 3.939015 4.381695 3.329737 3.342722 3.329597 16 C 3.396151 4.084956 3.329917 4.002898 3.020268 17 C 2.777964 3.155030 3.020156 3.566463 3.329994 18 H 3.858990 4.332009 2.936874 2.699209 2.936621 19 H 3.935547 4.725276 3.952309 4.767491 3.373463 20 H 2.694102 2.794614 3.373329 3.950368 3.952476 21 H 4.956544 5.295992 4.404848 4.326570 4.404713 22 O 3.129445 3.310032 2.986217 3.083350 3.511284 23 O 4.051502 4.757690 3.511423 3.903599 2.986272 6 7 8 9 10 6 H 0.000000 7 C 2.128441 0.000000 8 H 2.491275 1.088519 0.000000 9 C 4.004357 2.575405 3.541938 0.000000 10 C 3.499418 1.501237 2.195815 1.543706 0.000000 11 H 4.826183 3.333902 4.200965 1.107931 2.182641 12 H 4.055453 2.117725 2.542871 2.172726 1.112771 13 H 4.203859 2.148904 2.487473 2.182632 1.107928 14 H 4.689079 3.299313 4.213631 1.112766 2.172722 15 C 3.342358 3.938922 4.381463 4.707066 4.707252 16 C 3.566592 2.778212 3.155373 3.376596 3.054032 17 C 4.002837 3.396544 4.085378 3.053760 3.377280 18 H 2.698630 3.858724 4.331535 4.834432 4.834468 19 H 3.950652 2.694330 2.795104 3.517762 2.810405 20 H 4.767491 3.936148 4.725934 2.810388 3.518781 21 H 4.326207 4.956457 5.295755 5.698723 5.698938 22 O 3.903199 4.051626 4.757748 3.948834 4.381690 23 O 3.083412 3.129398 3.309913 4.381190 3.948857 11 12 13 14 15 11 H 0.000000 12 H 2.877425 0.000000 13 H 2.290846 1.763651 0.000000 14 H 1.763640 2.255918 2.877018 0.000000 15 C 4.839041 5.750649 4.839869 5.750600 0.000000 16 C 3.300678 4.131546 2.796325 4.483393 2.288413 17 C 2.795378 4.484042 3.302252 4.131103 2.288408 18 H 5.188109 5.783304 5.188688 5.783539 1.096933 19 H 3.415090 3.770288 2.241103 4.555838 3.258594 20 H 2.240632 4.556823 3.417077 3.769837 3.258585 21 H 5.709307 6.759753 5.710197 6.759626 1.097682 22 O 3.887127 5.462357 4.523873 4.956705 1.457475 23 O 4.522543 4.956801 3.887614 5.462042 1.457477 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 3.010045 3.010054 0.000000 19 H 1.067354 2.246029 3.917311 0.000000 20 H 2.246031 1.067355 3.917340 2.902046 0.000000 21 H 2.978026 2.978007 1.866644 3.877040 3.876992 22 O 2.261493 1.404575 2.083144 3.322382 2.064861 23 O 1.404575 2.261487 2.083152 2.064867 3.322378 21 22 23 21 H 0.000000 22 O 2.081317 0.000000 23 O 2.081312 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): 1.8340344 0.9779487 0.9170182 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 374.6983886646 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.471292311678E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=884645. 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 0.004823026 0.000291658 0.003213010 2 1 0.000727755 0.000022811 0.000495926 3 6 0.001138408 0.000050538 0.000494286 4 1 0.000039215 -0.000002714 0.000002200 5 6 0.001137265 -0.000049724 0.000493168 6 1 0.000039065 0.000002763 0.000002037 7 6 0.004820012 -0.000291434 0.003211219 8 1 0.000727297 -0.000022867 0.000495785 9 6 0.001886458 0.000008103 0.000903239 10 6 0.001885013 -0.000008859 0.000900730 11 1 -0.000193669 -0.000035329 0.000181890 12 1 0.000177911 -0.000009268 -0.000290115 13 1 -0.000193968 0.000035412 0.000181406 14 1 0.000177895 0.000008951 -0.000289751 15 6 -0.000776043 -0.000000732 0.000562249 16 6 -0.004930668 0.000011489 -0.003735235 17 6 -0.004930757 -0.000010246 -0.003734993 18 1 0.000151652 0.000000089 -0.000005581 19 1 -0.000448761 -0.000001213 -0.000346172 20 1 -0.000448590 0.000001361 -0.000345939 21 1 -0.000114312 -0.000000252 0.000262665 22 8 -0.002848899 -0.000033083 -0.001327549 23 8 -0.002845304 0.000032543 -0.001324477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930757 RMS 0.001610531 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915595 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64103 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289224 1.419004 0.483267 2 1 0 1.223717 2.503545 0.416758 3 6 0 0.661264 0.730680 1.449961 4 1 0 0.080272 1.226768 2.224202 5 6 0 0.661293 -0.731054 1.449741 6 1 0 0.080211 -1.227401 2.223748 7 6 0 1.289427 -1.419052 0.482930 8 1 0 1.223984 -2.503573 0.416064 9 6 0 2.165421 0.771986 -0.549661 10 6 0 2.165821 -0.771652 -0.549589 11 1 0 1.895913 1.144621 -1.557855 12 1 0 3.205165 -1.128100 -0.374803 13 1 0 1.897072 -1.144511 -1.557899 14 1 0 3.204676 1.128985 -0.375505 15 6 0 -2.398456 -0.000414 0.343320 16 6 0 -0.839958 -0.672456 -1.191798 17 6 0 -0.840207 0.673200 -1.191356 18 1 0 -2.180857 -0.000753 1.418472 19 1 0 -0.327559 -1.450359 -1.712829 20 1 0 -0.328139 1.451639 -1.711914 21 1 0 -3.458210 -0.000487 0.057238 22 8 0 -1.763659 1.167057 -0.255398 23 8 0 -1.763286 -1.167262 -0.256220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088551 0.000000 3 C 1.342618 2.127655 0.000000 4 H 2.128233 2.490880 1.087707 0.000000 5 C 2.439492 3.441803 1.461733 2.184134 0.000000 6 H 3.390347 4.300323 2.184136 2.454170 1.087706 7 C 2.838057 3.923705 2.439485 3.390347 1.342617 8 H 3.923696 5.007118 3.441800 4.300336 2.127660 9 C 1.501098 2.195238 2.502536 3.499857 2.918757 10 C 2.575692 3.542358 2.918714 4.004637 2.502514 11 H 2.146984 2.489501 3.277601 4.196101 3.753409 12 H 3.300735 4.212071 3.640914 4.697360 3.155613 13 H 3.332785 4.202498 3.753770 4.819546 3.277804 14 H 2.119093 2.537970 3.155934 4.065703 3.641437 15 C 3.953899 4.404014 3.334821 3.344815 3.334676 16 C 3.422495 4.114996 3.346841 4.015338 3.038901 17 C 2.809816 3.193114 3.038794 3.580469 3.346913 18 H 3.864167 4.343508 2.934900 2.696055 2.934644 19 H 3.958545 4.751311 3.967108 4.778447 3.390735 20 H 2.726857 2.836548 3.390597 3.963632 3.967265 21 H 4.973389 5.321642 4.409574 4.326979 4.409433 22 O 3.151064 3.341020 2.996485 3.090641 3.520045 23 O 4.068592 4.780158 3.520181 3.909294 2.996526 6 7 8 9 10 6 H 0.000000 7 C 2.128235 0.000000 8 H 2.490895 1.088550 0.000000 9 C 4.004678 2.575705 3.542346 0.000000 10 C 3.499839 1.501096 2.195243 1.543638 0.000000 11 H 4.819107 3.332424 4.202043 1.108128 2.182099 12 H 4.065423 2.119058 2.538203 2.173008 1.112583 13 H 4.196274 2.146995 2.489302 2.182090 1.108125 14 H 4.697973 3.301148 4.212505 1.112578 2.173004 15 C 3.344443 3.953797 4.403768 4.714127 4.714310 16 C 3.580591 2.810054 3.193442 3.395741 3.075221 17 C 4.015269 3.422878 4.115407 3.074953 3.396420 18 H 2.695471 3.863895 4.343026 4.833302 4.833339 19 H 3.963916 2.727084 2.837029 3.536485 2.833852 20 H 4.778435 3.959132 4.751956 2.833832 3.537494 21 H 4.326605 4.973289 5.321385 5.708789 5.708999 22 O 3.908894 4.068713 4.780209 3.959842 4.391578 23 O 3.090686 3.151000 3.340880 4.391074 3.959856 11 12 13 14 15 11 H 0.000000 12 H 2.877327 0.000000 13 H 2.289133 1.763829 0.000000 14 H 1.763819 2.257085 2.876920 0.000000 15 C 4.833961 5.760897 4.834786 5.760845 0.000000 16 C 3.304657 4.151881 2.801464 4.502287 2.288480 17 C 2.800521 4.502941 3.306226 4.151438 2.288476 18 H 5.175950 5.787571 5.176531 5.787800 1.096951 19 H 3.420785 3.791346 2.250896 4.573635 3.258635 20 H 2.250423 4.574621 3.422760 3.790894 3.258627 21 H 5.708453 6.771908 5.709335 6.771782 1.097690 22 O 3.884504 5.474597 4.521152 4.969933 1.457538 23 O 4.519823 4.970021 3.884985 5.474270 1.457540 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 3.010433 3.010441 0.000000 19 H 1.067314 2.245940 3.916774 0.000000 20 H 2.245943 1.067315 3.916800 2.901999 0.000000 21 H 2.977730 2.977714 1.866705 3.877660 3.877617 22 O 2.261388 1.404520 2.083188 3.322252 2.064738 23 O 1.404520 2.261383 2.083195 2.064744 3.322248 21 22 23 21 H 0.000000 22 O 2.081443 0.000000 23 O 2.081438 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): 1.8289842 0.9704434 0.9114634 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 374.1962697696 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.481331349832E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=884645. 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 0.004242009 0.000205714 0.002784645 2 1 0.000626857 0.000009110 0.000425510 3 6 0.001200230 0.000038990 0.000518163 4 1 0.000057392 -0.000001927 0.000012883 5 6 0.001199210 -0.000038264 0.000517207 6 1 0.000057259 0.000001974 0.000012744 7 6 0.004239382 -0.000205560 0.002783108 8 1 0.000626452 -0.000009168 0.000425383 9 6 0.001788656 0.000007709 0.000858688 10 6 0.001787367 -0.000008386 0.000856549 11 1 -0.000144801 -0.000029970 0.000166831 12 1 0.000160623 -0.000008100 -0.000234146 13 1 -0.000145070 0.000030045 0.000166427 14 1 0.000160623 0.000007824 -0.000233824 15 6 -0.000704735 -0.000000655 0.000525375 16 6 -0.004414985 0.000007749 -0.003256118 17 6 -0.004415080 -0.000006678 -0.003255900 18 1 0.000156074 0.000000086 -0.000012614 19 1 -0.000413068 -0.000000371 -0.000314216 20 1 -0.000412938 0.000000505 -0.000314032 21 1 -0.000103384 -0.000000233 0.000259587 22 8 -0.002775637 -0.000026242 -0.001347421 23 8 -0.002772436 0.000025848 -0.001344827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415080 RMS 0.001448975 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965443 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89888 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302239 1.419550 0.491686 2 1 0 1.246209 2.505037 0.431867 3 6 0 0.665219 0.730733 1.451769 4 1 0 0.082745 1.226724 2.224979 5 6 0 0.665245 -0.731105 1.451546 6 1 0 0.082679 -1.227356 2.224520 7 6 0 1.302434 -1.419598 0.491344 8 1 0 1.246461 -2.505066 0.431168 9 6 0 2.171070 0.771951 -0.546894 10 6 0 2.171466 -0.771620 -0.546828 11 1 0 1.890876 1.143827 -1.552652 12 1 0 3.212152 -1.128674 -0.382746 13 1 0 1.892026 -1.143715 -1.552711 14 1 0 3.211662 1.129549 -0.383437 15 6 0 -2.400656 -0.000416 0.344979 16 6 0 -0.853591 -0.672420 -1.201783 17 6 0 -0.853840 0.673168 -1.201340 18 1 0 -2.174649 -0.000750 1.418427 19 1 0 -0.342759 -1.450319 -1.724289 20 1 0 -0.343335 1.451604 -1.723366 21 1 0 -3.462589 -0.000496 0.067110 22 8 0 -1.770368 1.167024 -0.258692 23 8 0 -1.769988 -1.167230 -0.259508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 C 1.342394 2.127417 0.000000 4 H 2.128063 2.490579 1.087722 0.000000 5 C 2.439756 3.442365 1.461838 2.184171 0.000000 6 H 3.390597 4.300949 2.184172 2.454080 1.087721 7 C 2.839148 3.925487 2.439750 3.390598 1.342393 8 H 3.925479 5.010103 3.442363 4.300960 2.127422 9 C 1.500966 2.194749 2.502786 3.500171 2.918981 10 C 2.575906 3.542657 2.918943 4.004878 2.502766 11 H 2.145189 2.491346 3.270998 4.188879 3.747365 12 H 3.302399 4.210983 3.648247 4.705456 3.163767 13 H 3.331326 4.203453 3.747734 4.812839 3.271208 14 H 2.120339 2.533711 3.164081 4.074727 3.648758 15 C 3.968533 4.425434 3.340531 3.347768 3.340381 16 C 3.448446 4.144177 3.364069 4.028173 3.057853 17 C 2.841145 3.230064 3.057751 3.594896 3.364136 18 H 3.868443 4.353681 2.932751 2.693148 2.932493 19 H 3.981547 4.776888 3.982505 4.790024 3.408705 20 H 2.759601 2.877742 3.408565 3.977631 3.982652 21 H 4.990029 5.346356 4.414836 4.328032 4.414688 22 O 3.172973 3.371482 3.008008 3.099389 3.529876 23 O 4.085867 4.802186 3.530009 3.916161 3.008035 6 7 8 9 10 6 H 0.000000 7 C 2.128064 0.000000 8 H 2.490591 1.088576 0.000000 9 C 4.004914 2.575918 3.542647 0.000000 10 C 3.500156 1.500964 2.194754 1.543572 0.000000 11 H 4.812391 3.330965 4.203003 1.108309 2.181593 12 H 4.074454 2.120305 2.533940 2.173286 1.112402 13 H 4.189058 2.145202 2.491146 2.181584 1.108306 14 H 4.706057 3.302808 4.211416 1.112397 2.173281 15 C 3.347388 3.968422 4.425174 4.721510 4.721691 16 C 3.595011 2.841372 3.230377 3.415210 3.096736 17 C 4.028098 3.448821 4.144577 3.096472 3.415885 18 H 2.692560 3.868167 4.353192 4.831648 4.831685 19 H 3.977914 2.759825 2.878212 3.555851 2.858036 20 H 4.790002 3.982122 4.777521 2.858014 3.556851 21 H 4.327647 4.989917 5.346080 5.719422 5.719626 22 O 3.915760 4.085986 4.802230 3.971659 4.402206 23 O 3.099417 3.172893 3.371321 4.401699 3.971664 11 12 13 14 15 11 H 0.000000 12 H 2.877274 0.000000 13 H 2.287542 1.764023 0.000000 14 H 1.764014 2.258223 2.876868 0.000000 15 C 4.829859 5.771149 4.830680 5.771094 0.000000 16 C 3.309677 4.172439 2.807789 4.521401 2.288553 17 C 2.806850 4.522059 3.311239 4.171997 2.288549 18 H 5.163900 5.790860 5.164482 5.791083 1.096982 19 H 3.427561 3.813212 2.262235 4.592114 3.258685 20 H 2.261762 4.593101 3.429524 3.812759 3.258678 21 H 5.709001 6.784344 5.709875 6.784219 1.097686 22 O 3.883244 5.487361 4.519638 4.983733 1.457599 23 O 4.518311 4.983813 3.883719 5.487021 1.457601 16 17 18 19 20 16 C 0.000000 17 C 1.345589 0.000000 18 H 3.010289 3.010295 0.000000 19 H 1.067280 2.245858 3.915831 0.000000 20 H 2.245860 1.067281 3.915853 2.901923 0.000000 21 H 2.977994 2.977979 1.866775 3.878716 3.878679 22 O 2.261296 1.404458 2.083234 3.322127 2.064627 23 O 1.404458 2.261291 2.083241 2.064632 3.322124 21 22 23 21 H 0.000000 22 O 2.081553 0.000000 23 O 2.081549 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): 1.8241181 0.9628000 0.9057577 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 373.6882505598 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.490308937416E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=884645. 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=5.81D-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=9.65D-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 0.003715921 0.000142929 0.002399685 2 1 0.000534940 0.000000276 0.000360895 3 6 0.001246339 0.000029746 0.000541525 4 1 0.000072060 -0.000001501 0.000022355 5 6 0.001245427 -0.000029112 0.000540711 6 1 0.000071941 0.000001545 0.000022239 7 6 0.003713624 -0.000142830 0.002398362 8 1 0.000534583 -0.000000332 0.000360780 9 6 0.001690747 0.000007202 0.000815369 10 6 0.001689612 -0.000007803 0.000813573 11 1 -0.000102021 -0.000025150 0.000151186 12 1 0.000146170 -0.000006974 -0.000184390 13 1 -0.000102253 0.000025214 0.000150852 14 1 0.000146182 0.000006737 -0.000184115 15 6 -0.000641662 -0.000000581 0.000485421 16 6 -0.003951064 0.000005281 -0.002839363 17 6 -0.003951186 -0.000004352 -0.002839189 18 1 0.000156689 0.000000080 -0.000019806 19 1 -0.000377613 0.000000256 -0.000282734 20 1 -0.000377521 -0.000000136 -0.000282595 21 1 -0.000092005 -0.000000212 0.000253352 22 8 -0.002685867 -0.000020842 -0.001343137 23 8 -0.002683043 0.000020559 -0.001340976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951186 RMS 0.001304708 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943580 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15672 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314958 1.419967 0.499776 2 1 0 1.267584 2.506209 0.446118 3 6 0 0.669784 0.730771 1.453858 4 1 0 0.086090 1.226684 2.226214 5 6 0 0.669808 -0.731141 1.453633 6 1 0 0.086019 -1.227314 2.225750 7 6 0 1.315145 -1.420014 0.499429 8 1 0 1.267822 -2.506240 0.445414 9 6 0 2.177032 0.771920 -0.543963 10 6 0 2.177424 -0.771590 -0.543903 11 1 0 1.886997 1.143093 -1.547370 12 1 0 3.219231 -1.129223 -0.389638 13 1 0 1.888138 -1.142979 -1.547443 14 1 0 3.218741 1.130089 -0.390318 15 6 0 -2.402898 -0.000418 0.346680 16 6 0 -0.867225 -0.672392 -1.211520 17 6 0 -0.867476 0.673143 -1.211076 18 1 0 -2.167738 -0.000747 1.418205 19 1 0 -0.358231 -1.450269 -1.735790 20 1 0 -0.358804 1.451558 -1.734861 21 1 0 -3.467123 -0.000505 0.077780 22 8 0 -1.777594 1.167001 -0.262336 23 8 0 -1.777207 -1.167208 -0.263147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088598 0.000000 3 C 1.342204 2.127224 0.000000 4 H 2.127924 2.490352 1.087733 0.000000 5 C 2.439944 3.442798 1.461913 2.184191 0.000000 6 H 3.390777 4.301439 2.184192 2.453998 1.087732 7 C 2.839981 3.926872 2.439939 3.390778 1.342203 8 H 3.926866 5.012448 3.442796 4.301448 2.127228 9 C 1.500843 2.194337 2.502954 3.500390 2.919128 10 C 2.576051 3.542869 2.919095 4.005038 2.502937 11 H 2.143524 2.493141 3.264811 4.182128 3.741701 12 H 3.303889 4.209961 3.654823 4.712701 3.171068 13 H 3.329915 4.204277 3.742077 4.806576 3.265027 14 H 2.121483 2.529890 3.171375 4.082778 3.655324 15 C 3.982886 4.445841 3.346917 3.351639 3.346762 16 C 3.473964 4.172371 3.381643 4.041450 3.077168 17 C 2.871894 3.265716 3.077071 3.609800 3.381705 18 H 3.871835 4.362478 2.930515 2.690577 2.930255 19 H 4.004443 4.801845 3.998450 4.802184 3.427305 20 H 2.792146 2.917892 3.427165 3.992319 3.998589 21 H 5.006408 5.369985 4.420674 4.329790 4.420520 22 O 3.195103 3.401249 3.020808 3.109624 3.540801 23 O 4.103292 4.823671 3.540932 3.924221 3.020822 6 7 8 9 10 6 H 0.000000 7 C 2.127925 0.000000 8 H 2.490362 1.088597 0.000000 9 C 4.005069 2.576061 3.542860 0.000000 10 C 3.500376 1.500840 2.194341 1.543510 0.000000 11 H 4.806120 3.329553 4.203832 1.108475 2.181125 12 H 4.082510 2.121448 2.530115 2.173554 1.112232 13 H 4.182312 2.143539 2.492941 2.181117 1.108472 14 H 4.713290 3.304293 4.210394 1.112227 2.173548 15 C 3.351251 3.982766 4.445568 4.729219 4.729397 16 C 3.609908 2.872111 3.266015 3.434993 3.118564 17 C 4.041369 3.474330 4.172761 3.118305 3.435665 18 H 2.689984 3.871555 4.361982 4.829508 4.829544 19 H 3.992601 2.792365 2.918351 3.575770 2.882836 20 H 4.802152 4.005007 4.802466 2.882813 3.576762 21 H 4.329394 5.006284 5.369689 5.730593 5.730792 22 O 3.923821 4.103409 4.823709 3.984279 4.413569 23 O 3.109635 3.195008 3.401068 4.413058 3.984275 11 12 13 14 15 11 H 0.000000 12 H 2.877258 0.000000 13 H 2.286073 1.764231 0.000000 14 H 1.764222 2.259312 2.876853 0.000000 15 C 4.826826 5.781409 4.827644 5.781352 0.000000 16 C 3.315800 4.193246 2.815373 4.540753 2.288630 17 C 2.814439 4.541416 3.317356 4.192805 2.288627 18 H 5.152076 5.793201 5.152659 5.793419 1.097026 19 H 3.435416 3.835809 2.275099 4.611211 3.258744 20 H 2.274627 4.612200 3.437368 3.835357 3.258738 21 H 5.711002 6.797044 5.711867 6.796921 1.097672 22 O 3.883442 5.500647 4.519415 4.998111 1.457660 23 O 4.518088 4.998183 3.883911 5.500295 1.457662 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 3.009634 3.009640 0.000000 19 H 1.067251 2.245781 3.914475 0.000000 20 H 2.245784 1.067252 3.914494 2.901828 0.000000 21 H 2.978791 2.978778 1.866854 3.880214 3.880181 22 O 2.261215 1.404393 2.083283 3.322012 2.064527 23 O 1.404393 2.261211 2.083289 2.064532 3.322009 21 22 23 21 H 0.000000 22 O 2.081648 0.000000 23 O 2.081644 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): 1.8194208 0.9550326 0.8999082 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 373.1745220557 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.498340658796E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=884645. 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 0.003243963 0.000097798 0.002057285 2 1 0.000452635 -0.000004689 0.000302708 3 6 0.001275105 0.000022187 0.000562438 4 1 0.000083423 -0.000001274 0.000030515 5 6 0.001274285 -0.000021641 0.000561747 6 1 0.000083317 0.000001315 0.000030417 7 6 0.003241951 -0.000097742 0.002056140 8 1 0.000452320 0.000004636 0.000302602 9 6 0.001593092 0.000006451 0.000772011 10 6 0.001592111 -0.000006983 0.000770530 11 1 -0.000065434 -0.000020838 0.000135410 12 1 0.000134047 -0.000005955 -0.000141077 13 1 -0.000065628 0.000020893 0.000135137 14 1 0.000134068 0.000005753 -0.000140850 15 6 -0.000586996 -0.000000517 0.000442163 16 6 -0.003535235 0.000003682 -0.002478125 17 6 -0.003535402 -0.000002869 -0.002478004 18 1 0.000153668 0.000000079 -0.000026963 19 1 -0.000343215 0.000000719 -0.000252630 20 1 -0.000343160 -0.000000611 -0.000252532 21 1 -0.000080461 -0.000000194 0.000244031 22 8 -0.002580457 -0.000017024 -0.001317367 23 8 -0.002577998 0.000016825 -0.001315586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535402 RMS 0.001176041 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41456 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327335 1.420279 0.507506 2 1 0 1.287718 2.507109 0.459408 3 6 0 0.674972 0.730798 1.456251 4 1 0 0.090317 1.226643 2.227936 5 6 0 0.674992 -0.731167 1.456024 6 1 0 0.090241 -1.227271 2.227467 7 6 0 1.327514 -1.420326 0.507155 8 1 0 1.287941 -2.507141 0.458699 9 6 0 2.183300 0.771891 -0.540874 10 6 0 2.183688 -0.771564 -0.540819 11 1 0 1.884328 1.142422 -1.542058 12 1 0 3.226416 -1.129739 -0.395425 13 1 0 1.885461 -1.142306 -1.542144 14 1 0 3.225927 1.130596 -0.396096 15 6 0 -2.405194 -0.000420 0.348395 16 6 0 -0.880849 -0.672370 -1.221017 17 6 0 -0.881100 0.673124 -1.220573 18 1 0 -2.160217 -0.000744 1.417776 19 1 0 -0.373886 -1.450212 -1.747252 20 1 0 -0.374456 1.451506 -1.746319 21 1 0 -3.471786 -0.000514 0.089146 22 8 0 -1.785313 1.166987 -0.266303 23 8 0 -1.784919 -1.167194 -0.267109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088615 0.000000 3 C 1.342043 2.127071 0.000000 4 H 2.127813 2.490191 1.087741 0.000000 5 C 2.440072 3.443124 1.461965 2.184196 0.000000 6 H 3.390898 4.301810 2.184198 2.453914 1.087740 7 C 2.840604 3.927926 2.440067 3.390898 1.342042 8 H 3.927920 5.014249 3.443122 4.301819 2.127075 9 C 1.500727 2.193995 2.503048 3.500526 2.919208 10 C 2.576140 3.543008 2.919179 4.005126 2.503033 11 H 2.141999 2.494831 3.259116 4.175934 3.736485 12 H 3.305205 4.209032 3.660624 4.719076 3.177496 13 H 3.328574 4.204965 3.736867 4.800829 3.259337 14 H 2.122513 2.526525 3.177798 4.089843 3.661117 15 C 3.996933 4.465156 3.354020 3.356476 3.353860 16 C 3.499007 4.199476 3.399592 4.055205 3.096877 17 C 2.902014 3.299940 3.096785 3.625223 3.399651 18 H 3.874393 4.369903 2.928299 2.688446 2.928036 19 H 4.027133 4.826040 4.014890 4.814889 3.446469 20 H 2.824323 2.956747 3.446328 4.007653 4.015022 21 H 5.022473 5.392415 4.427121 4.332310 4.426960 22 O 3.217377 3.430175 3.034874 3.121342 3.552815 23 O 4.120821 4.844525 3.552944 3.933473 3.034875 6 7 8 9 10 6 H 0.000000 7 C 2.127813 0.000000 8 H 2.490199 1.088614 0.000000 9 C 4.005154 2.576150 3.543002 0.000000 10 C 3.500514 1.500725 2.193998 1.543455 0.000000 11 H 4.800366 3.328211 4.204523 1.108624 2.180696 12 H 4.089581 2.122479 2.526746 2.173809 1.112075 13 H 4.176123 2.142015 2.494630 2.180688 1.108621 14 H 4.719656 3.305606 4.209465 1.112070 2.173803 15 C 3.356080 3.996805 4.464870 4.737250 4.737425 16 C 3.625324 2.902221 3.300224 3.455068 3.140684 17 C 4.055119 3.499365 4.199855 3.140429 3.455737 18 H 2.687849 3.874108 4.369400 4.826947 4.826984 19 H 4.007931 2.824537 2.957193 3.596149 2.908131 20 H 4.814849 4.027688 4.826651 2.908108 3.597134 21 H 4.331903 5.022338 5.392101 5.742258 5.742452 22 O 3.933073 4.120936 4.844557 3.997671 4.425642 23 O 3.121337 3.217266 3.429974 4.425127 3.997659 11 12 13 14 15 11 H 0.000000 12 H 2.877270 0.000000 13 H 2.284727 1.764450 0.000000 14 H 1.764442 2.260336 2.876866 0.000000 15 C 4.824924 5.791689 4.825739 5.791630 0.000000 16 C 3.323062 4.214311 2.824258 4.560350 2.288711 17 C 2.823328 4.561017 3.324613 4.213871 2.288708 18 H 5.140602 5.794665 5.141187 5.794878 1.097082 19 H 3.444326 3.859056 2.289437 4.630857 3.258811 20 H 2.288965 4.631849 3.446269 3.858606 3.258805 21 H 5.714462 6.809983 5.715320 6.809862 1.097647 22 O 3.885153 5.514440 4.520529 5.013052 1.457719 23 O 4.519202 5.013117 3.885617 5.514077 1.457720 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 3.008504 3.008508 0.000000 19 H 1.067227 2.245710 3.912715 0.000000 20 H 2.245713 1.067228 3.912732 2.901718 0.000000 21 H 2.980079 2.980068 1.866941 3.882135 3.882106 22 O 2.261143 1.404326 2.083331 3.321907 2.064440 23 O 1.404326 2.261139 2.083337 2.064446 3.321905 21 22 23 21 H 0.000000 22 O 2.081728 0.000000 23 O 2.081725 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): 1.8148788 0.9471598 0.8939267 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 372.6555724230 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.505533017727E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=884645. 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 0.002824753 0.000065929 0.001756271 2 1 0.000380230 -0.000006800 0.000251329 3 6 0.001285912 0.000015961 0.000578853 4 1 0.000091682 -0.000001148 0.000037244 5 6 0.001285173 -0.000015499 0.000578261 6 1 0.000091582 0.000001184 0.000037159 7 6 0.002822977 -0.000065905 0.001755275 8 1 0.000379951 0.000006752 0.000251231 9 6 0.001495766 0.000005467 0.000727801 10 6 0.001494941 -0.000005934 0.000726609 11 1 -0.000035000 -0.000017026 0.000119970 12 1 0.000123712 -0.000005063 -0.000104261 13 1 -0.000035152 0.000017067 0.000119747 14 1 0.000123732 0.000004896 -0.000104086 15 6 -0.000540600 -0.000000444 0.000395833 16 6 -0.003163537 0.000002661 -0.002165738 17 6 -0.003163741 -0.000001951 -0.002165687 18 1 0.000147318 0.000000068 -0.000033800 19 1 -0.000310487 0.000001051 -0.000224525 20 1 -0.000310457 -0.000000955 -0.000224455 21 1 -0.000069098 -0.000000170 0.000231819 22 8 -0.002460902 -0.000014677 -0.001273148 23 8 -0.002458753 0.000014539 -0.001271700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163741 RMS 0.001061230 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67240 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339341 1.420507 0.514859 2 1 0 1.306536 2.507785 0.471673 3 6 0 0.680778 0.730816 1.458964 4 1 0 0.095415 1.226598 2.230161 5 6 0 0.680794 -0.731183 1.458733 6 1 0 0.095334 -1.227224 2.229688 7 6 0 1.339512 -1.420554 0.514504 8 1 0 1.306745 -2.507818 0.470958 9 6 0 2.189854 0.771865 -0.537638 10 6 0 2.190239 -0.771540 -0.537588 11 1 0 1.882876 1.141811 -1.536762 12 1 0 3.233715 -1.130216 -0.400094 13 1 0 1.884003 -1.141694 -1.536859 14 1 0 3.233226 1.131065 -0.400758 15 6 0 -2.407560 -0.000422 0.350088 16 6 0 -0.894447 -0.672353 -1.230281 17 6 0 -0.894699 0.673110 -1.229837 18 1 0 -2.152217 -0.000741 1.417110 19 1 0 -0.389641 -1.450150 -1.758610 20 1 0 -0.390211 1.451449 -1.757674 21 1 0 -3.476550 -0.000523 0.101068 22 8 0 -1.793485 1.166978 -0.270556 23 8 0 -1.793084 -1.167185 -0.271358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 C 1.341906 2.126954 0.000000 4 H 2.127725 2.490088 1.087748 0.000000 5 C 2.440154 3.443363 1.461999 2.184188 0.000000 6 H 3.390969 4.302083 2.184189 2.453822 1.087747 7 C 2.841061 3.928710 2.440150 3.390969 1.341906 8 H 3.928705 5.015603 3.443362 4.302090 2.126957 9 C 1.500620 2.193713 2.503081 3.500596 2.919232 10 C 2.576187 3.543093 2.919207 4.005157 2.503068 11 H 2.140619 2.496370 3.253972 4.170362 3.731769 12 H 3.306355 4.208212 3.665656 4.724590 3.183060 13 H 3.327323 4.205515 3.732158 4.795654 3.254198 14 H 2.123425 2.523614 3.183357 4.095940 3.666140 15 C 4.010667 4.483346 3.361866 3.362311 3.361702 16 C 3.523547 4.225428 3.417931 4.069459 3.116993 17 C 2.931467 3.332657 3.116906 3.641189 3.417986 18 H 3.876207 4.376017 2.926224 2.686868 2.925959 19 H 4.049532 4.849374 4.031773 4.828101 3.466128 20 H 2.855996 2.994124 3.465990 4.023583 4.031899 21 H 5.038190 5.413582 4.434198 4.335643 4.434031 22 O 3.239714 3.458149 3.050155 3.134499 3.565882 23 O 4.138402 4.864683 3.566008 3.943884 3.050145 6 7 8 9 10 6 H 0.000000 7 C 2.127725 0.000000 8 H 2.490095 1.088629 0.000000 9 C 4.005180 2.576196 3.543088 0.000000 10 C 3.500585 1.500618 2.193716 1.543405 0.000000 11 H 4.795184 3.326958 4.205076 1.108758 2.180306 12 H 4.095681 2.123391 2.523833 2.174046 1.111933 13 H 4.170556 2.140636 2.496168 2.180297 1.108755 14 H 4.725161 3.306753 4.208645 1.111929 2.174040 15 C 3.361907 4.010531 4.483047 4.745598 4.745772 16 C 3.641282 2.931664 3.332926 3.475404 3.163060 17 C 4.069367 3.523897 4.225797 3.162809 3.476070 18 H 2.686267 3.875918 4.375507 4.824059 4.824096 19 H 4.023856 2.856202 2.994555 3.616894 2.933801 20 H 4.828053 4.050078 4.849975 2.933779 3.617874 21 H 4.335225 5.038043 5.413249 5.754361 5.754551 22 O 3.943483 4.138515 4.864709 4.011787 4.438379 23 O 3.134479 3.239588 3.457928 4.437862 4.011767 11 12 13 14 15 11 H 0.000000 12 H 2.877306 0.000000 13 H 2.283505 1.764678 0.000000 14 H 1.764671 2.261282 2.876901 0.000000 15 C 4.824183 5.801999 4.824996 5.801939 0.000000 16 C 3.331463 4.235631 2.834441 4.580187 2.288792 17 C 2.833515 4.580858 3.333011 4.235193 2.288789 18 H 5.129597 5.795362 5.130184 5.795570 1.097149 19 H 3.454246 3.882864 2.305163 4.650979 3.258882 20 H 2.304692 4.651974 3.456182 3.882417 3.258877 21 H 5.719342 6.823125 5.720193 6.823007 1.097612 22 O 3.888386 5.528709 4.522986 5.028525 1.457775 23 O 4.521659 5.028583 3.888844 5.528335 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 3.006946 3.006951 0.000000 19 H 1.067206 2.245644 3.910583 0.000000 20 H 2.245647 1.067207 3.910597 2.901599 0.000000 21 H 2.981795 2.981786 1.867036 3.884434 3.884409 22 O 2.261079 1.404258 2.083380 3.321813 2.064369 23 O 1.404258 2.261076 2.083385 2.064374 3.321811 21 22 23 21 H 0.000000 22 O 2.081796 0.000000 23 O 2.081793 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): 1.8104801 0.9392039 0.8878292 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 372.1321493378 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.511982105309E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=884645. 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=3.94D-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 0.002456233 0.000043865 0.001494989 2 1 0.000317640 -0.000007020 0.000206876 3 6 0.001279071 0.000010899 0.000588901 4 1 0.000097056 -0.000001063 0.000042451 5 6 0.001278390 -0.000010516 0.000588387 6 1 0.000096963 0.000001095 0.000042377 7 6 0.002454663 -0.000043865 0.001494115 8 1 0.000317393 0.000006976 0.000206784 9 6 0.001398768 0.000004358 0.000682372 10 6 0.001398103 -0.000004770 0.000681442 11 1 -0.000010520 -0.000013695 0.000105303 12 1 0.000114641 -0.000004295 -0.000073810 13 1 -0.000010629 0.000013723 0.000105122 14 1 0.000114658 0.000004157 -0.000073685 15 6 -0.000502056 -0.000000387 0.000347063 16 6 -0.002831817 0.000002020 -0.001895909 17 6 -0.002832054 -0.000001391 -0.001895897 18 1 0.000138107 0.000000067 -0.000039996 19 1 -0.000279843 0.000001276 -0.000198772 20 1 -0.000279839 -0.000001191 -0.000198731 21 1 -0.000058309 -0.000000153 0.000217076 22 8 -0.002329234 -0.000013520 -0.001213817 23 8 -0.002327382 0.000013428 -0.001212642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832054 RMS 0.000958549 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93025 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350958 1.420671 0.521830 2 1 0 1.324020 2.508282 0.482891 3 6 0 0.687177 0.730828 1.461998 4 1 0 0.101351 1.226547 2.232889 5 6 0 0.687191 -0.731192 1.461765 6 1 0 0.101264 -1.227171 2.232412 7 6 0 1.351122 -1.420718 0.521471 8 1 0 1.324215 -2.508317 0.482171 9 6 0 2.196670 0.771842 -0.534273 10 6 0 2.197052 -0.771519 -0.534227 11 1 0 1.882611 1.141261 -1.531522 12 1 0 3.241129 -1.130651 -0.403675 13 1 0 1.883733 -1.141143 -1.531629 14 1 0 3.240640 1.131493 -0.404333 15 6 0 -2.410017 -0.000424 0.351720 16 6 0 -0.908005 -0.672339 -1.239321 17 6 0 -0.908259 0.673099 -1.238877 18 1 0 -2.143895 -0.000737 1.416182 19 1 0 -0.405429 -1.450084 -1.769813 20 1 0 -0.406000 1.451388 -1.768875 21 1 0 -3.481393 -0.000532 0.113376 22 8 0 -1.802060 1.166973 -0.275050 23 8 0 -1.801652 -1.167180 -0.275847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088642 0.000000 3 C 1.341792 2.126867 0.000000 4 H 2.127658 2.490032 1.087752 0.000000 5 C 2.440201 3.443536 1.462020 2.184167 0.000000 6 H 3.391002 4.302275 2.184169 2.453719 1.087751 7 C 2.841388 3.929283 2.440197 3.391002 1.341791 8 H 3.929278 5.016599 3.443535 4.302281 2.126870 9 C 1.500520 2.193482 2.503068 3.500616 2.919214 10 C 2.576204 3.543135 2.919192 4.005143 2.503057 11 H 2.139387 2.497724 3.249411 4.165447 3.727583 12 H 3.307347 4.207510 3.669946 4.729277 3.187794 13 H 3.326173 4.205933 3.727978 4.791079 3.249643 14 H 2.124217 2.521140 3.188087 4.101112 3.670425 15 C 4.024100 4.500427 3.370468 3.369158 3.370299 16 C 3.547571 4.250212 3.436656 4.084215 3.137512 17 C 2.960239 3.363844 3.137431 3.657701 3.436707 18 H 3.877405 4.380941 2.924424 2.685958 2.924156 19 H 4.071580 4.871790 4.049045 4.841778 3.486219 20 H 2.887070 3.029924 3.486083 4.040059 4.049167 21 H 5.053541 5.433478 4.441919 4.339829 4.441746 22 O 3.262040 3.485105 3.066571 3.149013 3.579933 23 O 4.155985 4.884110 3.580057 3.955390 3.066548 6 7 8 9 10 6 H 0.000000 7 C 2.127658 0.000000 8 H 2.490038 1.088641 0.000000 9 C 4.005163 2.576211 3.543131 0.000000 10 C 3.500606 1.500518 2.193485 1.543361 0.000000 11 H 4.790602 3.325807 4.205494 1.108877 2.179953 12 H 4.100856 2.124184 2.521357 2.174266 1.111808 13 H 4.165646 2.139405 2.497522 2.179945 1.108874 14 H 4.729842 3.307744 4.207943 1.111803 2.174259 15 C 3.368746 4.023956 4.500115 4.754255 4.754427 16 C 3.657786 2.960425 3.364098 3.495964 3.185651 17 C 4.084117 3.547914 4.250571 3.185404 3.496628 18 H 2.685352 3.877113 4.380425 4.820961 4.820998 19 H 4.040327 2.887268 3.030339 3.637917 2.959735 20 H 4.841724 4.072118 4.872382 2.959715 3.638893 21 H 4.339400 5.053383 5.433127 5.766838 5.767023 22 O 3.954989 4.156097 4.884130 4.026558 4.451721 23 O 3.148977 3.261899 3.484865 4.451199 4.026530 11 12 13 14 15 11 H 0.000000 12 H 2.877359 0.000000 13 H 2.282404 1.764912 0.000000 14 H 1.764906 2.262144 2.876954 0.000000 15 C 4.824592 5.812356 4.825404 5.812295 0.000000 16 C 3.340968 4.257190 2.845878 4.600247 2.288869 17 C 2.844955 4.600923 3.342513 4.256753 2.288866 18 H 5.119167 5.795435 5.119756 5.795640 1.097224 19 H 3.465109 3.907142 2.322162 4.671498 3.258956 20 H 2.321692 4.672498 3.467041 3.906698 3.258951 21 H 5.725550 6.836433 5.726396 6.836317 1.097568 22 O 3.893094 5.543408 4.526749 5.044482 1.457829 23 O 4.525419 5.044533 3.893549 5.543024 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 3.005024 3.005028 0.000000 19 H 1.067189 2.245582 3.908125 0.000000 20 H 2.245585 1.067190 3.908137 2.901472 0.000000 21 H 2.983863 2.983855 1.867138 3.887051 3.887028 22 O 2.261022 1.404192 2.083426 3.321729 2.064313 23 O 1.404192 2.261019 2.083431 2.064318 3.321728 21 22 23 21 H 0.000000 22 O 2.081851 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): 1.8062146 0.9311889 0.8816342 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 371.6051761216 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517772803485E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=884645. 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 0.002135474 0.000028904 0.001271110 2 1 0.000264489 -0.000006173 0.000169205 3 6 0.001255738 0.000006910 0.000591254 4 1 0.000099808 -0.000000997 0.000046101 5 6 0.001255101 -0.000006597 0.000590799 6 1 0.000099719 0.000001025 0.000046035 7 6 0.002134079 -0.000028922 0.001270336 8 1 0.000264268 0.000006134 0.000169117 9 6 0.001302208 0.000003258 0.000635753 10 6 0.001301702 -0.000003620 0.000635057 11 1 0.000008379 -0.000010870 0.000091772 12 1 0.000106380 -0.000003621 -0.000049390 13 1 0.000008314 0.000010885 0.000091625 14 1 0.000106392 0.000003510 -0.000049315 15 6 -0.000470620 -0.000000335 0.000296874 16 6 -0.002535963 0.000001620 -0.001662804 17 6 -0.002536227 -0.000001056 -0.001662826 18 1 0.000126599 0.000000065 -0.000045225 19 1 -0.000251538 0.000001415 -0.000175529 20 1 -0.000251553 -0.000001339 -0.000175507 21 1 -0.000048453 -0.000000137 0.000200272 22 8 -0.002187948 -0.000013201 -0.001142832 23 8 -0.002186349 0.000013142 -0.001141882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536227 RMS 0.000866356 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863974 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18810 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362193 1.420785 0.528430 2 1 0 1.340211 2.508642 0.493090 3 6 0 0.694133 0.730834 1.465344 4 1 0 0.108072 1.226491 2.236102 5 6 0 0.694143 -0.731197 1.465109 6 1 0 0.107979 -1.227114 2.235621 7 6 0 1.362350 -1.420832 0.528067 8 1 0 1.340393 -2.508678 0.492364 9 6 0 2.203716 0.771822 -0.530801 10 6 0 2.204095 -0.771500 -0.530759 11 1 0 1.883454 1.140770 -1.526368 12 1 0 3.248651 -1.131042 -0.406237 13 1 0 1.884574 -1.140651 -1.526484 14 1 0 3.248162 1.131877 -0.406892 15 6 0 -2.412590 -0.000425 0.353249 16 6 0 -0.921513 -0.672328 -1.248149 17 6 0 -0.921768 0.673091 -1.247705 18 1 0 -2.135429 -0.000734 1.414974 19 1 0 -0.421197 -1.450016 -1.780830 20 1 0 -0.421769 1.451324 -1.779890 21 1 0 -3.486296 -0.000541 0.125881 22 8 0 -1.810979 1.166969 -0.279736 23 8 0 -1.810566 -1.167177 -0.280530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 C 1.341695 2.126805 0.000000 4 H 2.127608 2.490014 1.087755 0.000000 5 C 2.440222 3.443658 1.462031 2.184137 0.000000 6 H 3.391006 4.302404 2.184138 2.453605 1.087755 7 C 2.841617 3.929693 2.440219 3.391006 1.341695 8 H 3.929689 5.017321 3.443658 4.302409 2.126807 9 C 1.500428 2.193294 2.503022 3.500600 2.919167 10 C 2.576198 3.543148 2.919147 4.005097 2.503012 11 H 2.138297 2.498879 3.245439 4.161191 3.723930 12 H 3.308194 4.206927 3.673548 4.733197 3.191758 13 H 3.325133 4.206228 3.724331 4.787106 3.245675 14 H 2.124894 2.519073 3.192048 4.105428 3.674023 15 C 4.037266 4.516469 3.379826 3.377010 3.379652 16 C 3.571088 4.273861 3.455752 4.099460 3.158414 17 C 2.988341 3.393548 3.158339 3.674743 3.455800 18 H 3.878148 4.384850 2.923037 2.685820 2.922767 19 H 4.093246 4.893286 4.066659 4.855879 3.506680 20 H 2.917498 3.064137 3.506550 4.057028 4.066777 21 H 5.068536 5.452157 4.450287 4.344897 4.450108 22 O 3.284293 3.511033 3.084008 3.164766 3.594879 23 O 4.173531 4.902809 3.595001 3.967903 3.083974 6 7 8 9 10 6 H 0.000000 7 C 2.127607 0.000000 8 H 2.490019 1.088653 0.000000 9 C 4.005115 2.576205 3.543145 0.000000 10 C 3.500592 1.500426 2.193297 1.543322 0.000000 11 H 4.786621 3.324764 4.205789 1.108982 2.179639 12 H 4.105175 2.124861 2.519288 2.174465 1.111698 13 H 4.161394 2.138317 2.498676 2.179630 1.108979 14 H 4.733758 3.308589 4.207361 1.111693 2.174457 15 C 3.376590 4.037114 4.516145 4.763212 4.763382 16 C 3.674819 2.988517 3.393787 3.516705 3.208413 17 C 4.099356 3.571425 4.274210 3.208169 3.517368 18 H 2.685209 3.877852 4.384327 4.817786 4.817824 19 H 4.057289 2.917686 3.064535 3.659139 2.985836 20 H 4.855820 4.093779 4.893870 2.985819 3.660114 21 H 4.344457 5.068367 5.451788 5.779620 5.779802 22 O 3.967500 4.173641 4.902822 4.041900 4.465591 23 O 3.164715 3.284138 3.510773 4.465065 4.041865 11 12 13 14 15 11 H 0.000000 12 H 2.877427 0.000000 13 H 2.281421 1.765150 0.000000 14 H 1.765144 2.262919 2.877020 0.000000 15 C 4.826104 5.822779 4.826917 5.822718 0.000000 16 C 3.351503 4.278961 2.858482 4.620505 2.288938 17 C 2.857560 4.621186 3.353049 4.278524 2.288936 18 H 5.109398 5.795060 5.109991 5.795262 1.097305 19 H 3.476829 3.931797 2.340294 4.692342 3.259027 20 H 2.339823 4.693348 3.478759 3.931357 3.259022 21 H 5.732952 6.849868 5.733795 6.849755 1.097516 22 O 3.899182 5.558481 4.531733 5.060861 1.457880 23 O 4.530399 5.060907 3.899636 5.558088 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 3.002808 3.002811 0.000000 19 H 1.067176 2.245524 3.905404 0.000000 20 H 2.245526 1.067177 3.905414 2.901340 0.000000 21 H 2.986196 2.986189 1.867246 3.889905 3.889885 22 O 2.260970 1.404128 2.083468 3.321655 2.064274 23 O 1.404128 2.260968 2.083473 2.064279 3.321654 21 22 23 21 H 0.000000 22 O 2.081896 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): 1.8020742 0.9231388 0.8753606 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 371.0756429928 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000395 0.000000 0.000256 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.522978680232E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=884645. 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 0.001858754 0.000018965 0.001081612 2 1 0.000220107 -0.000004891 0.000137929 3 6 0.001217735 0.000003911 0.000585301 4 1 0.000100244 -0.000000936 0.000048235 5 6 0.001217130 -0.000003660 0.000584885 6 1 0.000100156 0.000000960 0.000048173 7 6 0.001857503 -0.000018996 0.001080924 8 1 0.000219907 0.000004856 0.000137844 9 6 0.001206378 0.000002284 0.000588286 10 6 0.001206037 -0.000002603 0.000587803 11 1 0.000022220 -0.000008525 0.000079615 12 1 0.000098595 -0.000003044 -0.000030489 13 1 0.000022197 0.000008524 0.000079496 14 1 0.000098595 0.000002961 -0.000030463 15 6 -0.000445273 -0.000000283 0.000246527 16 6 -0.002272001 0.000001350 -0.001461166 17 6 -0.002272278 -0.000000844 -0.001461212 18 1 0.000113429 0.000000058 -0.000049218 19 1 -0.000225676 0.000001487 -0.000154785 20 1 -0.000225704 -0.000001419 -0.000154776 21 1 -0.000039819 -0.000000119 0.000181975 22 8 -0.002039814 -0.000013355 -0.001063633 23 8 -0.002038423 0.000013320 -0.001062863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272278 RMS 0.000783165 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067540 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44595 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373068 1.420863 0.534686 2 1 0 1.355205 2.508900 0.502341 3 6 0 0.701596 0.730836 1.468985 4 1 0 0.115509 1.226430 2.239768 5 6 0 0.701602 -0.731198 1.468747 6 1 0 0.115410 -1.227051 2.239282 7 6 0 1.373217 -1.420911 0.534319 8 1 0 1.355372 -2.508937 0.501609 9 6 0 2.210955 0.771804 -0.527246 10 6 0 2.211333 -0.771484 -0.527206 11 1 0 1.885297 1.140333 -1.521319 12 1 0 3.256270 -1.131390 -0.407884 13 1 0 1.886417 -1.140215 -1.521444 14 1 0 3.255781 1.132220 -0.408540 15 6 0 -2.415308 -0.000427 0.354636 16 6 0 -0.934965 -0.672319 -1.256779 17 6 0 -0.935222 0.673086 -1.256335 18 1 0 -2.127003 -0.000731 1.413478 19 1 0 -0.436909 -1.449945 -1.791645 20 1 0 -0.437484 1.451257 -1.790704 21 1 0 -3.491249 -0.000550 0.138386 22 8 0 -1.820182 1.166965 -0.284565 23 8 0 -1.819762 -1.167173 -0.285355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088664 0.000000 3 C 1.341614 2.126763 0.000000 4 H 2.127572 2.490025 1.087758 0.000000 5 C 2.440226 3.443744 1.462033 2.184098 0.000000 6 H 3.390988 4.302486 2.184100 2.453481 1.087757 7 C 2.841774 3.929982 2.440223 3.390988 1.341614 8 H 3.929979 5.017837 3.443743 4.302490 2.126765 9 C 1.500344 2.193140 2.502955 3.500563 2.919101 10 C 2.576178 3.543141 2.919084 4.005032 2.502946 11 H 2.137343 2.499835 3.242030 4.157564 3.720787 12 H 3.308910 4.206456 3.676532 4.736429 3.195032 13 H 3.324202 4.206416 3.721196 4.783705 3.242271 14 H 2.125465 2.517369 3.195321 4.108980 3.677005 15 C 4.050219 4.531589 3.389927 3.385843 3.389749 16 C 3.594131 4.296457 3.475193 4.115165 3.179672 17 C 3.015813 3.421873 3.179604 3.692284 3.475238 18 H 3.878621 4.387959 2.922198 2.686548 2.921924 19 H 4.114532 4.913909 4.084569 4.870363 3.527459 20 H 2.947280 3.096837 3.527334 4.074439 4.084685 21 H 5.083212 5.469727 4.459301 4.350861 4.459115 22 O 3.306430 3.535971 3.102339 3.181617 3.610612 23 O 4.191009 4.920812 3.610733 3.981313 3.102294 6 7 8 9 10 6 H 0.000000 7 C 2.127571 0.000000 8 H 2.490029 1.088664 0.000000 9 C 4.005048 2.576184 3.543138 0.000000 10 C 3.500556 1.500343 2.193142 1.543288 0.000000 11 H 4.783213 3.323830 4.205976 1.109076 2.179359 12 H 4.108728 2.125431 2.517584 2.174644 1.111604 13 H 4.157771 2.137364 2.499630 2.179351 1.109072 14 H 4.736988 3.309306 4.206893 1.111599 2.174636 15 C 3.385414 4.050059 4.531252 4.772459 4.772628 16 C 3.692351 3.015978 3.422095 3.537587 3.231300 17 C 4.115056 3.594461 4.296796 3.231060 3.538251 18 H 2.685931 3.878320 4.387429 4.814675 4.814714 19 H 4.074691 2.947457 3.097216 3.680497 3.012026 20 H 4.870299 4.115060 4.914486 3.012011 3.681472 21 H 4.350409 5.083032 5.469339 5.792644 5.792823 22 O 3.980908 4.191117 4.920820 4.057723 4.479908 23 O 3.181551 3.306261 3.535692 4.479378 4.057683 11 12 13 14 15 11 H 0.000000 12 H 2.877504 0.000000 13 H 2.280548 1.765387 0.000000 14 H 1.765381 2.263610 2.877095 0.000000 15 C 4.828637 5.833293 4.829454 5.833230 0.000000 16 C 3.362970 4.300909 2.872137 4.640930 2.288998 17 C 2.871213 4.641617 3.364519 4.300473 2.288996 18 H 5.100354 5.794426 5.100953 5.794626 1.097390 19 H 3.489306 3.956746 2.359404 4.713440 3.259092 20 H 2.358930 4.714454 3.491238 3.956308 3.259088 21 H 5.741383 6.863397 5.742226 6.863287 1.097458 22 O 3.906513 5.573868 4.537822 5.077596 1.457928 23 O 4.536480 5.077637 3.906969 5.573466 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 3.000376 3.000379 0.000000 19 H 1.067166 2.245469 3.902493 0.000000 20 H 2.245471 1.067166 3.902502 2.901202 0.000000 21 H 2.988703 2.988697 1.867359 3.892911 3.892893 22 O 2.260924 1.404069 2.083506 3.321589 2.064251 23 O 1.404069 2.260921 2.083511 2.064256 3.321588 21 22 23 21 H 0.000000 22 O 2.081932 0.000000 23 O 2.081930 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): 1.7980515 0.9150754 0.8690265 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 370.5444981458 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.527662609214E-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=884645. 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=7.39D-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 0.001621683 0.000012481 0.000922907 2 1 0.000183598 -0.000003589 0.000112452 3 6 0.001167332 0.000001786 0.000571181 4 1 0.000098702 -0.000000878 0.000048969 5 6 0.001166746 -0.000001592 0.000570791 6 1 0.000098610 0.000000898 0.000048907 7 6 0.001620553 -0.000012522 0.000922285 8 1 0.000183415 0.000003559 0.000112370 9 6 0.001111800 0.000001505 0.000540526 10 6 0.001111621 -0.000001785 0.000540234 11 1 0.000031642 -0.000006628 0.000068935 12 1 0.000091074 -0.000002538 -0.000016453 13 1 0.000031662 0.000006611 0.000068838 14 1 0.000091062 0.000002479 -0.000016471 15 6 -0.000424814 -0.000000242 0.000197377 16 6 -0.002036187 0.000001152 -0.001286318 17 6 -0.002036468 -0.000000693 -0.001286379 18 1 0.000099276 0.000000055 -0.000051811 19 1 -0.000202238 0.000001503 -0.000136410 20 1 -0.000202274 -0.000001443 -0.000136410 21 1 -0.000032582 -0.000000104 0.000162812 22 8 -0.001887713 -0.000013658 -0.000979479 23 8 -0.001886501 0.000013643 -0.000978851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036468 RMS 0.000707697 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356578 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70381 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383621 1.420916 0.540634 2 1 0 1.369136 2.509084 0.510746 3 6 0 0.709509 0.730835 1.472894 4 1 0 0.123582 1.226365 2.243841 5 6 0 0.709512 -0.731196 1.472653 6 1 0 0.123475 -1.226984 2.243350 7 6 0 1.383763 -1.420963 0.540263 8 1 0 1.369288 -2.509122 0.510007 9 6 0 2.218352 0.771788 -0.523632 10 6 0 2.218729 -0.771470 -0.523593 11 1 0 1.888003 1.139946 -1.516386 12 1 0 3.263972 -1.131697 -0.408748 13 1 0 1.889127 -1.139830 -1.516517 14 1 0 3.263482 1.132524 -0.409407 15 6 0 -2.418199 -0.000429 0.355842 16 6 0 -0.948361 -0.672313 -1.265228 17 6 0 -0.948619 0.673082 -1.264785 18 1 0 -2.118801 -0.000727 1.411691 19 1 0 -0.452549 -1.449872 -1.802257 20 1 0 -0.453127 1.451189 -1.801316 21 1 0 -3.496251 -0.000558 0.150700 22 8 0 -1.829607 1.166958 -0.289488 23 8 0 -1.829181 -1.167166 -0.290276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088675 0.000000 3 C 1.341546 2.126735 0.000000 4 H 2.127548 2.490058 1.087759 0.000000 5 C 2.440218 3.443803 1.462031 2.184053 0.000000 6 H 3.390956 4.302533 2.184054 2.453348 1.087759 7 C 2.841879 3.930185 2.440216 3.390955 1.341546 8 H 3.930183 5.018205 3.443803 4.302536 2.126737 9 C 1.500268 2.193012 2.502878 3.500515 2.919026 10 C 2.576148 3.543120 2.919011 4.004956 2.502870 11 H 2.136510 2.500605 3.239137 4.154510 3.718113 12 H 3.309513 4.206086 3.678978 4.739064 3.197708 13 H 3.323375 4.206514 3.718529 4.780828 3.239384 14 H 2.125941 2.515979 3.197997 4.111873 3.679452 15 C 4.063029 4.545938 3.400752 3.395617 3.400568 16 C 3.616751 4.318120 3.494949 4.131295 3.201250 17 C 3.042719 3.448971 3.201189 3.710282 3.494991 18 H 3.879016 4.390507 2.922031 2.688216 2.921755 19 H 4.135467 4.933746 4.102740 4.885190 3.548509 20 H 2.976457 3.128165 3.548392 4.092241 4.102854 21 H 5.097626 5.486340 4.468954 4.357725 4.468762 22 O 3.328428 3.560004 3.121427 3.199411 3.627017 23 O 4.208406 4.938186 3.627137 3.995500 3.121370 6 7 8 9 10 6 H 0.000000 7 C 2.127548 0.000000 8 H 2.490061 1.088675 0.000000 9 C 4.004970 2.576154 3.543118 0.000000 10 C 3.500508 1.500266 2.193014 1.543258 0.000000 11 H 4.780327 3.322998 4.206070 1.109158 2.179112 12 H 4.111620 2.125907 2.516194 2.174805 1.111524 13 H 4.154722 2.136532 2.500398 2.179104 1.109155 14 H 4.739624 3.309911 4.206528 1.111519 2.174797 15 C 3.395177 4.062862 4.545588 4.781987 4.782156 16 C 3.710338 3.042873 3.449177 3.558576 3.254276 17 C 4.131180 3.617075 4.318449 3.254037 3.559241 18 H 2.687594 3.878712 4.389970 4.811772 4.811812 19 H 4.092483 2.976622 3.128524 3.701941 3.038246 20 H 4.885121 4.135991 4.934316 3.038234 3.702919 21 H 4.357260 5.097435 5.485933 5.805853 5.806029 22 O 3.995091 4.208512 4.938186 4.073936 4.494589 23 O 3.199328 3.328245 3.559705 4.494054 4.073891 11 12 13 14 15 11 H 0.000000 12 H 2.877589 0.000000 13 H 2.279776 1.765621 0.000000 14 H 1.765616 2.264221 2.877175 0.000000 15 C 4.832087 5.843923 4.832910 5.843859 0.000000 16 C 3.375251 4.323001 2.886703 4.661490 2.289044 17 C 2.885773 4.662183 3.376806 4.322564 2.289042 18 H 5.092076 5.793732 5.092685 5.793930 1.097477 19 H 3.502437 3.981913 2.379332 4.734732 3.259150 20 H 2.378854 4.735755 3.504375 3.981475 3.259146 21 H 5.750662 6.876996 5.751508 6.876888 1.097396 22 O 3.914923 5.589506 4.544871 5.094617 1.457973 23 O 4.543519 5.094654 3.915383 5.589095 1.457974 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.997808 2.997810 0.000000 19 H 1.067159 2.245417 3.899471 0.000000 20 H 2.245419 1.067159 3.899480 2.901062 0.000000 21 H 2.991296 2.991290 1.867476 3.895982 3.895965 22 O 2.260881 1.404014 2.083539 3.321530 2.064245 23 O 1.404014 2.260879 2.083543 2.064249 3.321529 21 22 23 21 H 0.000000 22 O 2.081962 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): 1.7941407 0.9070171 0.8626478 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 370.0125714718 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.531877982024E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=884645. 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 0.001419428 0.000008300 0.000790981 2 1 0.000153930 -0.000002488 0.000092046 3 6 0.001107063 0.000000399 0.000549711 4 1 0.000095537 -0.000000822 0.000048480 5 6 0.001106484 -0.000000252 0.000549332 6 1 0.000095443 0.000000837 0.000048418 7 6 0.001418398 -0.000008348 0.000790412 8 1 0.000153761 0.000002462 0.000091965 9 6 0.001019166 0.000000943 0.000493143 10 6 0.001019147 -0.000001192 0.000493024 11 1 0.000037361 -0.000005133 0.000059714 12 1 0.000083723 -0.000002096 -0.000006527 13 1 0.000037422 0.000005100 0.000059635 14 1 0.000083696 0.000002061 -0.000006589 15 6 -0.000407919 -0.000000202 0.000150720 16 6 -0.001825056 0.000001000 -0.001134194 17 6 -0.001825336 -0.000000582 -0.001134266 18 1 0.000084787 0.000000050 -0.000052960 19 1 -0.000181118 0.000001487 -0.000120215 20 1 -0.000181160 -0.000001433 -0.000120222 21 1 -0.000026796 -0.000000090 0.000143427 22 8 -0.001734512 -0.000013860 -0.000893274 23 8 -0.001733450 0.000013858 -0.000892760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825336 RMS 0.000638899 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678446 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96169 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393904 1.420949 0.546321 2 1 0 1.382165 2.509215 0.518428 3 6 0 0.717816 0.730832 1.477038 4 1 0 0.132207 1.226295 2.248271 5 6 0 0.717814 -0.731192 1.476794 6 1 0 0.132091 -1.226913 2.247774 7 6 0 1.394039 -1.420997 0.545945 8 1 0 1.382303 -2.509253 0.517682 9 6 0 2.225872 0.771774 -0.519980 10 6 0 2.226249 -0.771458 -0.519942 11 1 0 1.891424 1.139604 -1.511565 12 1 0 3.271740 -1.131969 -0.408968 13 1 0 1.892557 -1.139491 -1.511702 14 1 0 3.271248 1.132793 -0.409635 15 6 0 -2.421295 -0.000430 0.356836 16 6 0 -0.961705 -0.672308 -1.273516 17 6 0 -0.961965 0.673080 -1.273073 18 1 0 -2.110992 -0.000724 1.409622 19 1 0 -0.468114 -1.449799 -1.812676 20 1 0 -0.468696 1.451121 -1.811736 21 1 0 -3.501309 -0.000567 0.162652 22 8 0 -1.839196 1.166950 -0.294463 23 8 0 -1.838764 -1.167157 -0.295248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088686 0.000000 3 C 1.341488 2.126719 0.000000 4 H 2.127535 2.490107 1.087760 0.000000 5 C 2.440203 3.443844 1.462024 2.184003 0.000000 6 H 3.390913 4.302554 2.184004 2.453208 1.087759 7 C 2.841946 3.930326 2.440201 3.390912 1.341488 8 H 3.930324 5.018468 3.443844 4.302557 2.126721 9 C 1.500199 2.192905 2.502796 3.500462 2.918947 10 C 2.576114 3.543092 2.918934 4.004876 2.502789 11 H 2.135785 2.501210 3.236696 4.151955 3.715848 12 H 3.310020 4.205802 3.680974 4.741202 3.199884 13 H 3.322644 4.206540 3.716274 4.778407 3.236949 14 H 2.126336 2.514850 3.200175 4.114218 3.681451 15 C 4.075778 4.559686 3.412274 3.406281 3.412085 16 C 3.639014 4.338994 3.514987 4.147808 3.223113 17 C 3.069141 3.475027 3.223059 3.728689 3.515027 18 H 3.879528 4.392739 2.922648 2.690882 2.922369 19 H 4.156101 4.952915 4.121141 4.900322 3.569795 20 H 3.005100 3.158309 3.569687 4.110388 4.121253 21 H 5.111851 5.502172 4.479238 4.365482 4.479038 22 O 3.350279 3.583243 3.141134 3.217988 3.643981 23 O 4.225716 4.955014 3.644100 4.010340 3.141066 6 7 8 9 10 6 H 0.000000 7 C 2.127534 0.000000 8 H 2.490109 1.088686 0.000000 9 C 4.004888 2.576119 3.543090 0.000000 10 C 3.500456 1.500197 2.192907 1.543232 0.000000 11 H 4.777895 3.322261 4.206091 1.109232 2.178894 12 H 4.113963 2.126302 2.515068 2.174948 1.111456 13 H 4.152173 2.135809 2.501001 2.178886 1.109228 14 H 4.741766 3.310422 4.206249 1.111451 2.174940 15 C 3.405831 4.075603 4.559322 4.791792 4.791961 16 C 3.728734 3.069283 3.475216 3.579641 3.277309 17 C 4.147686 3.639333 4.339314 3.277071 3.580309 18 H 2.690252 3.879220 4.392196 4.809210 4.809252 19 H 4.110618 3.005252 3.158647 3.723440 3.064458 20 H 4.900248 4.156622 4.953478 3.064448 3.724422 21 H 4.365003 5.111650 5.501747 5.819201 5.819375 22 O 4.009927 4.225820 4.955007 4.090452 4.509557 23 O 3.217888 3.350083 3.582924 4.509016 4.090404 11 12 13 14 15 11 H 0.000000 12 H 2.877678 0.000000 13 H 2.279095 1.765850 0.000000 14 H 1.765846 2.264762 2.877259 0.000000 15 C 4.836336 5.854698 4.837170 5.854633 0.000000 16 C 3.388220 4.345202 2.902034 4.682154 2.289077 17 C 2.901095 4.682856 3.389787 4.344762 2.289075 18 H 5.084586 5.793167 5.085206 5.793364 1.097564 19 H 3.516119 4.007233 2.399925 4.756168 3.259198 20 H 2.399440 4.757202 3.518068 4.006795 3.259195 21 H 5.760604 6.890647 5.761457 6.890540 1.097332 22 O 3.924234 5.605337 4.552726 5.111856 1.458015 23 O 4.551360 5.111890 3.924701 5.604916 1.458015 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.995182 2.995184 0.000000 19 H 1.067155 2.245368 3.896418 0.000000 20 H 2.245370 1.067155 3.896426 2.900920 0.000000 21 H 2.993894 2.993889 1.867597 3.899034 3.899018 22 O 2.260841 1.403965 2.083565 3.321477 2.064253 23 O 1.403965 2.260839 2.083568 2.064257 3.321476 21 22 23 21 H 0.000000 22 O 2.081987 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): 1.7903364 0.8989789 0.8562377 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 369.4805371794 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.535670261649E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=884645. 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=4.06D-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=7.78D-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 0.001246997 0.000005618 0.000681695 2 1 0.000130017 -0.000001661 0.000075908 3 6 0.001039534 -0.000000427 0.000522170 4 1 0.000091113 -0.000000764 0.000046991 5 6 0.001038957 0.000000534 0.000521795 6 1 0.000091013 0.000000776 0.000046926 7 6 0.001246047 -0.000005673 0.000681167 8 1 0.000129858 0.000001638 0.000075827 9 6 0.000929257 0.000000576 0.000446842 10 6 0.000929395 -0.000000795 0.000446879 11 1 0.000040116 -0.000003981 0.000051841 12 1 0.000076539 -0.000001714 0.000000071 13 1 0.000040217 0.000003932 0.000051775 14 1 0.000076494 0.000001700 -0.000000031 15 6 -0.000393247 -0.000000168 0.000107731 16 6 -0.001635533 0.000000858 -0.001001286 17 6 -0.001635810 -0.000000476 -0.001001364 18 1 0.000070552 0.000000046 -0.000052736 19 1 -0.000162144 0.000001448 -0.000105966 20 1 -0.000162189 -0.000001401 -0.000105976 21 1 -0.000022380 -0.000000078 0.000124411 22 8 -0.001582871 -0.000013816 -0.000807548 23 8 -0.001581934 0.000013827 -0.000807122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635810 RMS 0.000575941 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983194 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21956 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403972 1.420970 0.551793 2 1 0 1.394464 2.509308 0.525518 3 6 0 0.726460 0.730828 1.481384 4 1 0 0.141302 1.226222 2.253004 5 6 0 0.726453 -0.731187 1.481138 6 1 0 0.141175 -1.226839 2.252500 7 6 0 1.404098 -1.421018 0.551413 8 1 0 1.394585 -2.509348 0.524763 9 6 0 2.233484 0.771761 -0.516312 10 6 0 2.233863 -0.771447 -0.516273 11 1 0 1.895415 1.139299 -1.506851 12 1 0 3.279559 -1.132208 -0.408687 13 1 0 1.896561 -1.139192 -1.506992 14 1 0 3.279064 1.133033 -0.409367 15 6 0 -2.424621 -0.000431 0.357594 16 6 0 -0.975005 -0.672304 -1.281661 17 6 0 -0.975268 0.673080 -1.281219 18 1 0 -2.103723 -0.000720 1.407287 19 1 0 -0.483611 -1.449725 -1.822922 20 1 0 -0.484197 1.451052 -1.821983 21 1 0 -3.506436 -0.000575 0.174090 22 8 0 -1.848898 1.166938 -0.299453 23 8 0 -1.848461 -1.167145 -0.300236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088697 0.000000 3 C 1.341439 2.126711 0.000000 4 H 2.127530 2.490167 1.087760 0.000000 5 C 2.440183 3.443872 1.462015 2.183948 0.000000 6 H 3.390863 4.302557 2.183950 2.453061 1.087760 7 C 2.841988 3.930424 2.440181 3.390863 1.341439 8 H 3.930422 5.018656 3.443872 4.302559 2.126713 9 C 1.500137 2.192814 2.502716 3.500410 2.918870 10 C 2.576078 3.543060 2.918857 4.004796 2.502709 11 H 2.135151 2.501680 3.234634 4.149817 3.713929 12 H 3.310448 4.205588 3.682607 4.742937 3.201657 13 H 3.321998 4.206514 3.714365 4.776368 3.234894 14 H 2.126665 2.513933 3.201952 4.116121 3.683089 15 C 4.088548 4.573008 3.424465 3.417780 3.424270 16 C 3.660994 4.359235 3.535277 4.164661 3.245225 17 C 3.095166 3.500237 3.245180 3.747457 3.535313 18 H 3.880334 4.394891 2.924139 2.694580 2.923856 19 H 4.176497 4.971547 4.139749 4.915728 3.591289 20 H 3.033298 3.187480 3.591190 4.128840 4.139861 21 H 5.125968 5.517411 4.490142 4.374118 4.489935 22 O 3.371990 3.605819 3.161336 3.237198 3.661395 23 O 4.242949 4.971392 3.661515 4.025717 3.161255 6 7 8 9 10 6 H 0.000000 7 C 2.127529 0.000000 8 H 2.490169 1.088697 0.000000 9 C 4.004807 2.576082 3.543058 0.000000 10 C 3.500404 1.500135 2.192816 1.543208 0.000000 11 H 4.775845 3.321607 4.206057 1.109298 2.178702 12 H 4.115863 2.126631 2.514154 2.175076 1.111398 13 H 4.150042 2.135176 2.501467 2.178694 1.109294 14 H 4.743509 3.310857 4.206043 1.111393 2.175068 15 C 3.417317 4.088365 4.572630 4.801868 4.802039 16 C 3.747488 3.095297 3.500408 3.600761 3.300376 17 C 4.164530 3.661307 4.359544 3.300137 3.601433 18 H 2.693941 3.880023 4.394339 4.807111 4.807156 19 H 4.129056 3.033436 3.187796 3.744974 3.090640 20 H 4.915649 4.177015 4.972103 3.090631 3.745962 21 H 4.373623 5.125756 5.516966 5.832652 5.832827 22 O 4.025298 4.243050 4.971377 4.107193 4.524741 23 O 3.237078 3.371779 3.605479 4.524192 4.107142 11 12 13 14 15 11 H 0.000000 12 H 2.877771 0.000000 13 H 2.278492 1.766071 0.000000 14 H 1.766068 2.265242 2.877344 0.000000 15 C 4.841266 5.865644 4.842114 5.865577 0.000000 16 C 3.401754 4.367483 2.917987 4.702897 2.289095 17 C 2.917035 4.703609 3.403337 4.367038 2.289094 18 H 5.077888 5.792905 5.078524 5.793101 1.097648 19 H 3.530257 4.032657 2.421045 4.777709 3.259237 20 H 2.420548 4.778756 3.532222 4.032215 3.259233 21 H 5.771037 6.904343 5.771902 6.904237 1.097268 22 O 3.934267 5.621306 4.561233 5.129252 1.458053 23 O 4.559848 5.129286 3.934747 5.620876 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.992569 2.992571 0.000000 19 H 1.067153 2.245322 3.893408 0.000000 20 H 2.245324 1.067153 3.893416 2.900778 0.000000 21 H 2.996427 2.996422 1.867720 3.901995 3.901980 22 O 2.260804 1.403919 2.083584 3.321429 2.064273 23 O 1.403919 2.260802 2.083588 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): 1.7866338 0.8909722 0.8498070 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 368.9489193431 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.539078590092E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=884645. 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 0.001099520 0.000003892 0.000591025 2 1 0.000110791 -0.000001093 0.000063236 3 6 0.000967270 -0.000000850 0.000490093 4 1 0.000085779 -0.000000706 0.000044739 5 6 0.000966686 0.000000923 0.000489712 6 1 0.000085671 0.000000715 0.000044669 7 6 0.001098635 -0.000003950 0.000590526 8 1 0.000110638 0.000001072 0.000063154 9 6 0.000842870 0.000000368 0.000402281 10 6 0.000843163 -0.000000564 0.000402464 11 1 0.000040622 -0.000003111 0.000045150 12 1 0.000069562 -0.000001388 0.000004107 13 1 0.000040763 0.000003046 0.000045095 14 1 0.000069501 0.000001395 0.000003965 15 6 -0.000379541 -0.000000137 0.000069337 16 6 -0.001464908 0.000000726 -0.000884631 17 6 -0.001465171 -0.000000375 -0.000884707 18 1 0.000057068 0.000000042 -0.000051305 19 1 -0.000145113 0.000001398 -0.000093417 20 1 -0.000145159 -0.000001355 -0.000093430 21 1 -0.000019165 -0.000000067 0.000106293 22 8 -0.001435159 -0.000013459 -0.000724357 23 8 -0.001434322 0.000013479 -0.000723998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465171 RMS 0.000518187 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236420 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47744 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413878 1.420982 0.557097 2 1 0 1.406195 2.509376 0.532141 3 6 0 0.735387 0.730823 1.485901 4 1 0 0.150790 1.226146 2.257990 5 6 0 0.735375 -0.731181 1.485650 6 1 0 0.150650 -1.226762 2.257478 7 6 0 1.413996 -1.421031 0.556712 8 1 0 1.406299 -2.509416 0.531377 9 6 0 2.241160 0.771750 -0.512644 10 6 0 2.241543 -0.771438 -0.512602 11 1 0 1.899839 1.139027 -1.502232 12 1 0 3.287415 -1.132421 -0.408035 13 1 0 1.901005 -1.138928 -1.502376 14 1 0 3.286915 1.133248 -0.408733 15 6 0 -2.428201 -0.000433 0.358096 16 6 0 -0.988271 -0.672301 -1.289684 17 6 0 -0.988537 0.673081 -1.289243 18 1 0 -2.097115 -0.000717 1.404706 19 1 0 -0.499053 -1.449653 -1.833015 20 1 0 -0.499645 1.450985 -1.832077 21 1 0 -3.511648 -0.000582 0.184895 22 8 0 -1.858670 1.166924 -0.304427 23 8 0 -1.858227 -1.167131 -0.305207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088708 0.000000 3 C 1.341397 2.126709 0.000000 4 H 2.127532 2.490236 1.087760 0.000000 5 C 2.440161 3.443892 1.462004 2.183891 0.000000 6 H 3.390809 4.302546 2.183892 2.452909 1.087759 7 C 2.842013 3.930491 2.440159 3.390809 1.341397 8 H 3.930490 5.018793 3.443892 4.302549 2.126711 9 C 1.500081 2.192735 2.502640 3.500362 2.918796 10 C 2.576041 3.543026 2.918785 4.004719 2.502634 11 H 2.134594 2.502042 3.232881 4.148015 3.712290 12 H 3.310814 4.205426 3.683954 4.744360 3.203115 13 H 3.321424 4.206450 3.712739 4.774640 3.233149 14 H 2.126942 2.513181 3.203416 4.117684 3.684446 15 C 4.101413 4.586068 3.437291 3.430056 3.437089 16 C 3.682764 4.378994 3.555788 4.181812 3.267553 17 C 3.120885 3.524792 3.267518 3.766538 3.555820 18 H 3.881590 4.397171 2.926570 2.699326 2.926282 19 H 4.196722 4.989773 4.158547 4.931381 3.612970 20 H 3.061147 3.215889 3.612882 4.147561 4.158658 21 H 5.140057 5.532237 4.501653 4.383610 4.501438 22 O 3.393573 3.627859 3.181916 3.256903 3.679164 23 O 4.260113 4.987415 3.679284 4.041522 3.181822 6 7 8 9 10 6 H 0.000000 7 C 2.127531 0.000000 8 H 2.490237 1.088708 0.000000 9 C 4.004729 2.576045 3.543024 0.000000 10 C 3.500356 1.500079 2.192737 1.543187 0.000000 11 H 4.774101 3.321023 4.205982 1.109359 2.178533 12 H 4.117421 2.126907 2.513406 2.175192 1.111348 13 H 4.148248 2.134620 2.501824 2.178524 1.109355 14 H 4.744943 3.311231 4.205892 1.111342 2.175183 15 C 3.429578 4.101222 4.585675 4.812212 4.812387 16 C 3.766553 3.121003 3.524943 3.621919 3.323459 17 C 4.181671 3.683071 4.379290 3.323218 3.622598 18 H 2.698676 3.881274 4.396611 4.805576 4.805625 19 H 4.147761 3.061269 3.216180 3.766533 3.116782 20 H 4.931295 4.197238 4.990322 3.116773 3.767530 21 H 4.383098 5.139834 5.531772 5.846183 5.846360 22 O 4.041096 4.260213 4.987391 4.124090 4.540080 23 O 3.256761 3.393348 3.627497 4.539522 4.124039 11 12 13 14 15 11 H 0.000000 12 H 2.877866 0.000000 13 H 2.277956 1.766285 0.000000 14 H 1.766281 2.265669 2.877427 0.000000 15 C 4.846764 5.876787 4.847633 5.876717 0.000000 16 C 3.415739 4.389819 2.934432 4.723695 2.289101 17 C 2.933460 4.724419 3.417346 4.389366 2.289100 18 H 5.071977 5.793095 5.072634 5.793290 1.097730 19 H 3.544766 4.058146 2.442570 4.799324 3.259266 20 H 2.442057 4.800386 3.546755 4.057696 3.259263 21 H 5.781808 6.918084 5.782692 6.917978 1.097204 22 O 3.944858 5.637368 4.570251 5.146752 1.458089 23 O 4.568840 5.146787 3.945356 5.636927 1.458090 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.990033 2.990035 0.000000 19 H 1.067154 2.245279 3.890508 0.000000 20 H 2.245281 1.067154 3.890516 2.900637 0.000000 21 H 2.998836 2.998832 1.867845 3.904804 3.904790 22 O 2.260769 1.403879 2.083597 3.321387 2.064305 23 O 1.403879 2.260767 2.083601 2.064308 3.321386 21 22 23 21 H 0.000000 22 O 2.082029 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): 1.7830288 0.8830058 0.8433641 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 368.4181220603 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.542137223451E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=884645. 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 0.000972516 0.000002772 0.000515281 2 1 0.000095264 -0.000000729 0.000053279 3 6 0.000892584 -0.000001013 0.000455054 4 1 0.000079851 -0.000000647 0.000041952 5 6 0.000891982 0.000001058 0.000454657 6 1 0.000079737 0.000000653 0.000041878 7 6 0.000971673 -0.000002836 0.000514804 8 1 0.000095115 0.000000710 0.000053196 9 6 0.000760711 0.000000278 0.000360031 10 6 0.000761159 -0.000000449 0.000360343 11 1 0.000039532 -0.000002463 0.000039462 12 1 0.000062860 -0.000001111 0.000006277 13 1 0.000039713 0.000002381 0.000039414 14 1 0.000062780 0.000001137 0.000006094 15 6 -0.000365717 -0.000000112 0.000036186 16 6 -0.001310826 0.000000598 -0.000781736 17 6 -0.001311084 -0.000000274 -0.000781817 18 1 0.000044722 0.000000040 -0.000048899 19 1 -0.000129810 0.000001344 -0.000082339 20 1 -0.000129857 -0.000001306 -0.000082354 21 1 -0.000016916 -0.000000058 0.000089491 22 8 -0.001293370 -0.000012802 -0.000645280 23 8 -0.001292617 0.000012830 -0.000644974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311084 RMS 0.000465153 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422031 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.73533 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423671 1.420987 0.562273 2 1 0 1.417504 2.509426 0.538410 3 6 0 0.744552 0.730817 1.490557 4 1 0 0.160601 1.226069 2.263180 5 6 0 0.744533 -0.731175 1.490302 6 1 0 0.160447 -1.226684 2.262658 7 6 0 1.423780 -1.421037 0.561883 8 1 0 1.417589 -2.509468 0.537635 9 6 0 2.248879 0.771739 -0.508988 10 6 0 2.249267 -0.771429 -0.508943 11 1 0 1.904580 1.138782 -1.497694 12 1 0 3.295296 -1.132611 -0.407124 13 1 0 1.905772 -1.138694 -1.497841 14 1 0 3.294787 1.133444 -0.407847 15 6 0 -2.432049 -0.000434 0.358335 16 6 0 -1.001514 -0.672300 -1.297601 17 6 0 -1.001782 0.673083 -1.297161 18 1 0 -2.091256 -0.000713 1.401906 19 1 0 -0.514458 -1.449581 -1.842976 20 1 0 -0.515056 1.450918 -1.842040 21 1 0 -3.516964 -0.000590 0.194980 22 8 0 -1.868475 1.166908 -0.309361 23 8 0 -1.868027 -1.167115 -0.310138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088718 0.000000 3 C 1.341361 2.126711 0.000000 4 H 2.127539 2.490310 1.087759 0.000000 5 C 2.440138 3.443906 1.461992 2.183832 0.000000 6 H 3.390753 4.302527 2.183833 2.452752 1.087758 7 C 2.842025 3.930539 2.440136 3.390753 1.341361 8 H 3.930537 5.018894 3.443906 4.302529 2.126712 9 C 1.500031 2.192666 2.502570 3.500320 2.918728 10 C 2.576006 3.542992 2.918718 4.004646 2.502564 11 H 2.134099 2.502324 3.231369 4.146475 3.710872 12 H 3.311129 4.205303 3.685085 4.745546 3.204336 13 H 3.320912 4.206364 3.711338 4.773155 3.231648 14 H 2.127179 2.512553 3.204645 4.118992 3.685590 15 C 4.114439 4.599009 3.450717 3.443048 3.450508 16 C 3.704390 4.398405 3.576494 4.199224 3.290069 17 C 3.146375 3.548862 3.290044 3.785889 3.576522 18 H 3.883417 4.399752 2.929983 2.705115 2.929690 19 H 4.216839 5.007716 4.177522 4.947255 3.634819 20 H 3.088734 3.243728 3.634744 4.166522 4.177632 21 H 5.154188 5.546809 4.513756 4.393931 4.513532 22 O 3.415044 3.649483 3.202779 3.276983 3.697204 23 O 4.277224 5.003169 3.697326 4.057663 3.202670 6 7 8 9 10 6 H 0.000000 7 C 2.127538 0.000000 8 H 2.490311 1.088718 0.000000 9 C 4.004655 2.576009 3.542990 0.000000 10 C 3.500314 1.500029 2.192667 1.543169 0.000000 11 H 4.772596 3.320497 4.205882 1.109415 2.178382 12 H 4.118721 2.127143 2.512785 2.175297 1.111304 13 H 4.146716 2.134127 2.502100 2.178372 1.109411 14 H 4.746145 3.311558 4.205783 1.111298 2.175287 15 C 3.442552 4.114239 4.598599 4.822819 4.823000 16 C 3.785887 3.146481 3.548991 3.643105 3.346548 17 C 4.199071 3.704691 4.398688 3.346303 3.643793 18 H 2.704452 3.883096 4.399183 4.804682 4.804736 19 H 4.166703 3.088839 3.243990 3.788115 3.142883 20 H 4.947161 4.217352 5.008256 3.142872 3.789124 21 H 4.393398 5.153954 5.546323 5.859779 5.859959 22 O 4.057226 4.277321 5.003135 4.141088 4.555523 23 O 3.276817 3.414804 3.649096 4.554954 4.141038 11 12 13 14 15 11 H 0.000000 12 H 2.877961 0.000000 13 H 2.277476 1.766488 0.000000 14 H 1.766485 2.266055 2.877509 0.000000 15 C 4.852732 5.888144 4.853629 5.888070 0.000000 16 C 3.430078 4.412189 2.951259 4.744531 2.289096 17 C 2.950259 4.745269 3.431716 4.411725 2.289095 18 H 5.066836 5.793852 5.067521 5.794047 1.097807 19 H 3.559577 4.083671 2.464403 4.820991 3.259288 20 H 2.463867 4.822073 3.561596 4.083210 3.259285 21 H 5.792793 6.931875 5.793702 6.931766 1.097144 22 O 3.955865 5.653484 4.579654 5.164310 1.458122 23 O 4.578210 5.164349 3.956387 5.653031 1.458123 16 17 18 19 20 16 C 0.000000 17 C 1.345383 0.000000 18 H 2.987626 2.987628 0.000000 19 H 1.067157 2.245240 3.887772 0.000000 20 H 2.245242 1.067157 3.887780 2.900500 0.000000 21 H 3.001080 3.001076 1.867971 3.907414 3.907401 22 O 2.260736 1.403841 2.083604 3.321349 2.064343 23 O 1.403841 2.260735 2.083608 2.064347 3.321348 21 22 23 21 H 0.000000 22 O 2.082049 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): 1.7795174 0.8750864 0.8369164 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 367.8884701117 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.544876667302E-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=884645. 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 0.000862051 0.000002033 0.000451277 2 1 0.000082579 -0.000000509 0.000045385 3 6 0.000817467 -0.000001017 0.000418494 4 1 0.000073608 -0.000000587 0.000038839 5 6 0.000816844 0.000001038 0.000418076 6 1 0.000073485 0.000000590 0.000038760 7 6 0.000861232 -0.000002100 0.000450806 8 1 0.000082431 0.000000490 0.000045299 9 6 0.000683354 0.000000262 0.000320517 10 6 0.000683957 -0.000000413 0.000320958 11 1 0.000037406 -0.000001984 0.000034602 12 1 0.000056493 -0.000000878 0.000007177 13 1 0.000037628 0.000001885 0.000034557 14 1 0.000056392 0.000000923 0.000006954 15 6 -0.000350926 -0.000000090 0.000008609 16 6 -0.001171300 0.000000478 -0.000690547 17 6 -0.001171549 -0.000000177 -0.000690627 18 1 0.000033785 0.000000035 -0.000045782 19 1 -0.000116029 0.000001292 -0.000072523 20 1 -0.000116076 -0.000001258 -0.000072538 21 1 -0.000015375 -0.000000049 0.000074312 22 8 -0.001159073 -0.000011907 -0.000571438 23 8 -0.001158385 0.000011943 -0.000571167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171549 RMS 0.000416459 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99322 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433390 1.420989 0.567356 2 1 0 1.428511 2.509464 0.544417 3 6 0 0.753914 0.730811 1.495327 4 1 0 0.170677 1.225990 2.268535 5 6 0 0.753887 -0.731169 1.495067 6 1 0 0.170505 -1.226604 2.268000 7 6 0 1.433490 -1.421040 0.566960 8 1 0 1.428576 -2.509506 0.543629 9 6 0 2.256624 0.771730 -0.505354 10 6 0 2.257021 -0.771422 -0.505303 11 1 0 1.909541 1.138558 -1.493225 12 1 0 3.303192 -1.132781 -0.406043 13 1 0 1.910770 -1.138484 -1.493374 14 1 0 3.302672 1.133623 -0.406801 15 6 0 -2.436174 -0.000435 0.358310 16 6 0 -1.014741 -0.672299 -1.305428 17 6 0 -1.015012 0.673085 -1.304989 18 1 0 -2.086199 -0.000710 1.398915 19 1 0 -0.529839 -1.449512 -1.852827 20 1 0 -0.530444 1.450854 -1.851893 21 1 0 -3.522398 -0.000597 0.204295 22 8 0 -1.878286 1.166892 -0.314238 23 8 0 -1.877831 -1.167098 -0.315013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088728 0.000000 3 C 1.341330 2.126715 0.000000 4 H 2.127552 2.490388 1.087757 0.000000 5 C 2.440114 3.443916 1.461980 2.183771 0.000000 6 H 3.390696 4.302501 2.183772 2.452593 1.087757 7 C 2.842029 3.930572 2.440113 3.390695 1.341329 8 H 3.930570 5.018970 3.443916 4.302504 2.126716 9 C 1.499986 2.192603 2.502506 3.500283 2.918666 10 C 2.575972 3.542958 2.918656 4.004579 2.502501 11 H 2.133654 2.502550 3.230043 4.145133 3.709624 12 H 3.311406 4.205206 3.686055 4.746558 3.205381 13 H 3.320452 4.206268 3.710110 4.771856 3.230335 14 H 2.127387 2.512018 3.205701 4.120114 3.686578 15 C 4.127672 4.611944 3.464707 3.456697 3.464489 16 C 3.725926 4.417581 3.597372 4.216862 3.312746 17 C 3.171705 3.572590 3.312733 3.805474 3.597395 18 H 3.885901 4.402764 2.934393 2.711922 2.934094 19 H 4.236901 5.025476 4.196661 4.963331 3.656824 20 H 3.116136 3.271157 3.656764 4.185697 4.196770 21 H 5.168419 5.561258 4.526429 4.405043 4.526195 22 O 3.436418 3.670789 3.223843 3.297341 3.715448 23 O 4.294294 5.018728 3.715571 4.074061 3.223719 6 7 8 9 10 6 H 0.000000 7 C 2.127551 0.000000 8 H 2.490389 1.088728 0.000000 9 C 4.004588 2.575975 3.542957 0.000000 10 C 3.500278 1.499985 2.192605 1.543152 0.000000 11 H 4.771274 3.320020 4.205767 1.109467 2.178246 12 H 4.119835 2.127349 2.512257 2.175392 1.111264 13 H 4.145385 2.133685 2.502318 2.178237 1.109463 14 H 4.747178 3.311851 4.205704 1.111259 2.175382 15 C 3.456180 4.127464 4.611516 4.833685 4.833873 16 C 3.805450 3.171796 3.572694 3.664310 3.369637 17 C 4.216695 3.726220 4.417850 3.369384 3.665010 18 H 2.711243 3.885576 4.402183 4.804479 4.804540 19 H 4.185855 3.116222 3.271388 3.809721 3.168945 20 H 4.963228 4.237412 5.026006 3.168931 3.810745 21 H 4.404486 5.168173 5.560748 5.873430 5.873617 22 O 4.073612 4.294387 5.018682 4.158143 4.571031 23 O 3.297147 3.436162 3.670375 4.570449 4.158097 11 12 13 14 15 11 H 0.000000 12 H 2.878057 0.000000 13 H 2.277043 1.766681 0.000000 14 H 1.766679 2.266405 2.877586 0.000000 15 C 4.859088 5.899727 4.860022 5.899648 0.000000 16 C 3.444692 4.434579 2.968378 4.765390 2.289083 17 C 2.967341 4.766146 3.446371 4.434099 2.289082 18 H 5.062445 5.795257 5.063164 5.795451 1.097880 19 H 3.574633 4.109213 2.486467 4.842698 3.259305 20 H 2.485900 4.843802 3.576693 4.108735 3.259302 21 H 5.803896 6.945721 5.804841 6.945608 1.097088 22 O 3.967171 5.669624 4.589342 5.181891 1.458153 23 O 4.587856 5.181937 3.967726 5.669158 1.458154 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.985385 2.985387 0.000000 19 H 1.067162 2.245203 3.885242 0.000000 20 H 2.245205 1.067162 3.885250 2.900366 0.000000 21 H 3.003130 3.003127 1.868096 3.909797 3.909784 22 O 2.260705 1.403807 2.083605 3.321315 2.064388 23 O 1.403807 2.260704 2.083609 2.064392 3.321314 21 22 23 21 H 0.000000 22 O 2.082069 0.000000 23 O 2.082067 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): 1.7760962 0.8672197 0.8304700 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 367.3602449637 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.547324490975E-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=884645. 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 0.000764859 0.000001533 0.000396390 2 1 0.000072035 -0.000000383 0.000039016 3 6 0.000743551 -0.000000939 0.000381635 4 1 0.000067275 -0.000000525 0.000035571 5 6 0.000742889 0.000000940 0.000381188 6 1 0.000067141 0.000000526 0.000035484 7 6 0.000764055 -0.000001604 0.000395920 8 1 0.000071883 0.000000363 0.000038925 9 6 0.000611190 0.000000293 0.000284021 10 6 0.000611951 -0.000000423 0.000284591 11 1 0.000034694 -0.000001630 0.000030416 12 1 0.000050511 -0.000000680 0.000007285 13 1 0.000034959 0.000001512 0.000030374 14 1 0.000050388 0.000000744 0.000007021 15 6 -0.000334595 -0.000000072 -0.000013357 16 6 -0.001044655 0.000000366 -0.000609375 17 6 -0.001044897 -0.000000085 -0.000609457 18 1 0.000024401 0.000000032 -0.000042219 19 1 -0.000103582 0.000001246 -0.000063788 20 1 -0.000103629 -0.000001215 -0.000063804 21 1 -0.000014286 -0.000000042 0.000060934 22 8 -0.001033387 -0.000010863 -0.000503507 23 8 -0.001032749 0.000010907 -0.000503263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044897 RMS 0.000371794 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593450 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25111 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443066 1.420988 0.572371 2 1 0 1.439309 2.509493 0.550234 3 6 0 0.763439 0.730805 1.500188 4 1 0 0.180970 1.225909 2.274019 5 6 0 0.763403 -0.731163 1.499922 6 1 0 0.180776 -1.226523 2.273468 7 6 0 1.443155 -1.421040 0.571968 8 1 0 1.439349 -2.509537 0.549431 9 6 0 2.264383 0.771722 -0.501748 10 6 0 2.264791 -0.771416 -0.501688 11 1 0 1.914655 1.138352 -1.488814 12 1 0 3.311097 -1.132935 -0.404856 13 1 0 1.915932 -1.138296 -1.488964 14 1 0 3.310562 1.133791 -0.405660 15 6 0 -2.440577 -0.000436 0.358027 16 6 0 -1.027960 -0.672299 -1.313178 17 6 0 -1.028234 0.673089 -1.312740 18 1 0 -2.081966 -0.000706 1.395759 19 1 0 -0.545210 -1.449445 -1.862583 20 1 0 -0.545822 1.450793 -1.861652 21 1 0 -3.527961 -0.000604 0.212821 22 8 0 -1.888080 1.166875 -0.319048 23 8 0 -1.887620 -1.167081 -0.319821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088737 0.000000 3 C 1.341302 2.126721 0.000000 4 H 2.127568 2.490469 1.087755 0.000000 5 C 2.440092 3.443923 1.461968 2.183709 0.000000 6 H 3.390638 4.302471 2.183711 2.452433 1.087755 7 C 2.842028 3.930595 2.440090 3.390638 1.341302 8 H 3.930593 5.019029 3.443923 4.302473 2.126723 9 C 1.499946 2.192547 2.502450 3.500253 2.918610 10 C 2.575940 3.542926 2.918601 4.004518 2.502445 11 H 2.133252 2.502739 3.228859 4.143940 3.708505 12 H 3.311651 4.205124 3.686907 4.747443 3.206298 13 H 3.320036 4.206170 3.709017 4.770702 3.229167 14 H 2.127573 2.511549 3.206632 4.121105 3.687454 15 C 4.141144 4.624954 3.479219 3.470945 3.478990 16 C 3.747414 4.436611 3.618403 4.234700 3.335562 17 C 3.196924 3.596084 3.335564 3.825261 3.618418 18 H 3.889092 4.406289 2.939786 2.719707 2.939480 19 H 4.256950 5.043133 4.215956 4.979592 3.678972 20 H 3.143411 3.298301 3.678929 4.205065 4.216062 21 H 5.182790 5.575680 4.539646 4.416904 4.539400 22 O 3.457707 3.691855 3.245048 3.317899 3.733840 23 O 4.311331 5.034148 3.733968 4.090657 3.244905 6 7 8 9 10 6 H 0.000000 7 C 2.127567 0.000000 8 H 2.490469 1.088737 0.000000 9 C 4.004526 2.575943 3.542924 0.000000 10 C 3.500248 1.499945 2.192548 1.543138 0.000000 11 H 4.770088 3.319581 4.205645 1.109517 2.178125 12 H 4.120812 2.127533 2.511799 2.175481 1.111228 13 H 4.144206 2.133284 2.502495 2.178115 1.109512 14 H 4.748092 3.312117 4.205647 1.111223 2.175470 15 C 3.470403 4.140925 4.624505 4.844800 4.844998 16 C 3.825211 3.196999 3.596160 3.685531 3.392721 17 C 4.234515 3.747701 4.436863 3.392457 3.686247 18 H 2.719008 3.888761 4.405697 4.804990 4.805060 19 H 4.205196 3.143477 3.298497 3.831353 3.194975 20 H 4.979477 4.257460 5.043653 3.194954 3.832397 21 H 4.416319 5.182530 5.575143 5.887134 5.887330 22 O 4.090191 4.311420 5.034088 4.175222 4.586575 23 O 3.317671 3.457434 3.691410 4.585977 4.175182 11 12 13 14 15 11 H 0.000000 12 H 2.878152 0.000000 13 H 2.276648 1.766863 0.000000 14 H 1.766861 2.266726 2.877659 0.000000 15 C 4.865768 5.911540 4.866751 5.911453 0.000000 16 C 3.459521 4.456978 2.985725 4.786263 2.289063 17 C 2.984639 4.787042 3.461255 4.456477 2.289062 18 H 5.058774 5.797352 5.059538 5.797547 1.097948 19 H 3.589893 4.134762 2.508710 4.864433 3.259317 20 H 2.508102 4.865566 3.592006 4.134259 3.259315 21 H 5.815054 6.959628 5.816045 6.959509 1.097037 22 O 3.978689 5.685766 4.599242 5.199469 1.458183 23 O 4.597701 5.199525 3.979287 5.685285 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.983337 2.983339 0.000000 19 H 1.067169 2.245170 3.882944 0.000000 20 H 2.245172 1.067169 3.882952 2.900238 0.000000 21 H 3.004971 3.004968 1.868219 3.911936 3.911923 22 O 2.260677 1.403774 2.083602 3.321284 2.064436 23 O 1.403774 2.260676 2.083606 2.064439 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): 1.7727622 0.8594104 0.8240307 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 366.8337089378 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.549505868057E-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=884645. 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 0.000678379 0.000001186 0.000348597 2 1 0.000063079 -0.000000311 0.000033755 3 6 0.000672056 -0.000000825 0.000345418 4 1 0.000061028 -0.000000467 0.000032280 5 6 0.000671352 0.000000810 0.000344934 6 1 0.000060879 0.000000464 0.000032183 7 6 0.000677565 -0.000001260 0.000348113 8 1 0.000062924 0.000000291 0.000033658 9 6 0.000544417 0.000000347 0.000250671 10 6 0.000545347 -0.000000460 0.000251371 11 1 0.000031731 -0.000001365 0.000026778 12 1 0.000044946 -0.000000514 0.000006957 13 1 0.000032041 0.000001227 0.000026734 14 1 0.000044797 0.000000596 0.000006648 15 6 -0.000316455 -0.000000055 -0.000029948 16 6 -0.000929508 0.000000263 -0.000536852 17 6 -0.000929747 0.000000002 -0.000536938 18 1 0.000016607 0.000000029 -0.000038454 19 1 -0.000092309 0.000001206 -0.000055985 20 1 -0.000092356 -0.000001178 -0.000056001 21 1 -0.000013429 -0.000000036 0.000049416 22 8 -0.000916972 -0.000009765 -0.000441780 23 8 -0.000916372 0.000009816 -0.000441555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929747 RMS 0.000330883 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50900 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452718 1.420985 0.577335 2 1 0 1.449960 2.509516 0.555911 3 6 0 0.773100 0.730798 1.505122 4 1 0 0.191441 1.225829 2.279605 5 6 0 0.773053 -0.731157 1.504848 6 1 0 0.191219 -1.226443 2.279036 7 6 0 1.452795 -1.421038 0.576924 8 1 0 1.449972 -2.509560 0.555089 9 6 0 2.272149 0.771714 -0.498170 10 6 0 2.272573 -0.771411 -0.498099 11 1 0 1.919873 1.138159 -1.484453 12 1 0 3.319008 -1.133074 -0.403604 13 1 0 1.921214 -1.138128 -1.484602 14 1 0 3.318451 1.133949 -0.404468 15 6 0 -2.445248 -0.000437 0.357498 16 6 0 -1.041176 -0.672299 -1.320860 17 6 0 -1.041454 0.673093 -1.320423 18 1 0 -2.078545 -0.000702 1.392465 19 1 0 -0.560580 -1.449380 -1.872258 20 1 0 -0.561200 1.450734 -1.871330 21 1 0 -3.533659 -0.000611 0.220571 22 8 0 -1.897846 1.166859 -0.323787 23 8 0 -1.897379 -1.167064 -0.324557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088745 0.000000 3 C 1.341278 2.126729 0.000000 4 H 2.127588 2.490551 1.087753 0.000000 5 C 2.440070 3.443929 1.461955 2.183647 0.000000 6 H 3.390581 4.302438 2.183648 2.452271 1.087753 7 C 2.842023 3.930611 2.440069 3.390581 1.341278 8 H 3.930609 5.019076 3.443928 4.302440 2.126730 9 C 1.499910 2.192495 2.502400 3.500229 2.918560 10 C 2.575911 3.542895 2.918552 4.004462 2.502395 11 H 2.132883 2.502903 3.227784 4.142861 3.707487 12 H 3.311871 4.205052 3.687669 4.748232 3.207119 13 H 3.319658 4.206076 3.708031 4.769660 3.228112 14 H 2.127742 2.511129 3.207472 4.122000 3.688246 15 C 4.154865 4.638089 3.494211 3.485735 3.493970 16 C 3.768884 4.455555 3.639568 4.252714 3.358499 17 C 3.222068 3.619423 3.358518 3.845224 3.639575 18 H 3.893001 4.410371 2.946128 2.728412 2.945812 19 H 4.277016 5.060744 4.235396 4.996023 3.701252 20 H 3.170602 3.325250 3.701229 4.224608 4.235500 21 H 5.197324 5.590139 4.553373 4.429463 4.553113 22 O 3.478920 3.712735 3.266345 3.338600 3.752342 23 O 4.328343 5.049469 3.752475 4.107404 3.266182 6 7 8 9 10 6 H 0.000000 7 C 2.127587 0.000000 8 H 2.490551 1.088745 0.000000 9 C 4.004470 2.575914 3.542894 0.000000 10 C 3.500224 1.499909 2.192497 1.543125 0.000000 11 H 4.769008 3.319176 4.205520 1.109564 2.178015 12 H 4.121691 2.127700 2.511394 2.175563 1.111195 13 H 4.143145 2.132919 2.502645 2.178004 1.109560 14 H 4.748918 3.312365 4.205606 1.111189 2.175551 15 C 3.485161 4.154635 4.637616 4.856153 4.856365 16 C 3.845142 3.222124 3.619465 3.706766 3.415800 17 C 4.252507 3.769163 4.455786 3.415522 3.707503 18 H 2.727687 3.892663 4.409762 4.806212 4.806294 19 H 4.224706 3.170643 3.325404 3.853016 3.220980 20 H 4.995893 4.277523 5.061251 3.220948 3.854084 21 H 4.428843 5.197050 5.589571 5.900889 5.901097 22 O 4.106917 4.328428 5.049393 4.192304 4.602138 23 O 3.338332 3.478626 3.712255 4.601518 4.192274 11 12 13 14 15 11 H 0.000000 12 H 2.878248 0.000000 13 H 2.276288 1.767034 0.000000 14 H 1.767033 2.267023 2.877724 0.000000 15 C 4.872727 5.923579 4.873772 5.923483 0.000000 16 C 3.474526 4.479383 3.003258 4.807146 2.289040 17 C 3.002108 4.807954 3.476330 4.478854 2.289039 18 H 5.055790 5.800147 5.056612 5.800343 1.098010 19 H 3.605329 4.160312 2.531097 4.886193 3.259329 20 H 2.530436 4.887361 3.607512 4.159776 3.259326 21 H 5.826227 6.973601 5.827280 6.973472 1.096991 22 O 3.990357 5.701897 4.609303 5.217025 1.458210 23 O 4.607692 5.217096 3.991013 5.701397 1.458211 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 2.981494 2.981496 0.000000 19 H 1.067178 2.245140 3.880890 0.000000 20 H 2.245142 1.067178 3.880897 2.900115 0.000000 21 H 3.006600 3.006597 1.868339 3.913830 3.913817 22 O 2.260650 1.403743 2.083596 3.321257 2.064485 23 O 1.403743 2.260649 2.083599 2.064488 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): 1.7695128 0.8516629 0.8176036 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 366.3091156876 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.551443926087E-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=884645. 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 0.000600689 0.000000934 0.000306393 2 1 0.000055318 -0.000000272 0.000029300 3 6 0.000603841 -0.000000696 0.000310516 4 1 0.000054986 -0.000000405 0.000029057 5 6 0.000603070 0.000000666 0.000309977 6 1 0.000054820 0.000000400 0.000028950 7 6 0.000599854 -0.000001014 0.000305895 8 1 0.000055153 0.000000251 0.000029195 9 6 0.000483054 0.000000407 0.000220463 10 6 0.000484168 -0.000000501 0.000221302 11 1 0.000028743 -0.000001165 0.000023585 12 1 0.000039816 -0.000000370 0.000006438 13 1 0.000029103 0.000001004 0.000023535 14 1 0.000039636 0.000000471 0.000006079 15 6 -0.000296498 -0.000000041 -0.000041621 16 6 -0.000824714 0.000000178 -0.000471879 17 6 -0.000824959 0.000000075 -0.000471976 18 1 0.000010343 0.000000026 -0.000034687 19 1 -0.000082077 0.000001172 -0.000048994 20 1 -0.000082124 -0.000001147 -0.000049010 21 1 -0.000012630 -0.000000031 0.000039712 22 8 -0.000810082 -0.000008694 -0.000386221 23 8 -0.000809508 0.000008753 -0.000386007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824959 RMS 0.000293475 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76689 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462358 1.420980 0.582259 2 1 0 1.460507 2.509534 0.561480 3 6 0 0.782876 0.730792 1.510114 4 1 0 0.202058 1.225748 2.285272 5 6 0 0.782815 -0.731151 1.509831 6 1 0 0.201801 -1.226362 2.284678 7 6 0 1.462420 -1.421035 0.581839 8 1 0 1.460485 -2.509580 0.560635 9 6 0 2.279919 0.771708 -0.494622 10 6 0 2.280364 -0.771406 -0.494535 11 1 0 1.925169 1.137977 -1.480134 12 1 0 3.326923 -1.133199 -0.402306 13 1 0 1.926593 -1.137978 -1.480280 14 1 0 3.326339 1.134100 -0.403249 15 6 0 -2.450171 -0.000437 0.356744 16 6 0 -1.054391 -0.672299 -1.328482 17 6 0 -1.054674 0.673098 -1.328047 18 1 0 -2.075900 -0.000698 1.389058 19 1 0 -0.575955 -1.449319 -1.881861 20 1 0 -0.576586 1.450679 -1.880937 21 1 0 -3.539491 -0.000618 0.227583 22 8 0 -1.907574 1.166844 -0.328454 23 8 0 -1.907100 -1.167048 -0.329221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088753 0.000000 3 C 1.341258 2.126738 0.000000 4 H 2.127610 2.490634 1.087750 0.000000 5 C 2.440049 3.443933 1.461943 2.183585 0.000000 6 H 3.390525 4.302403 2.183586 2.452111 1.087750 7 C 2.842015 3.930622 2.440048 3.390525 1.341258 8 H 3.930620 5.019113 3.443933 4.302405 2.126739 9 C 1.499878 2.192448 2.502355 3.500211 2.918516 10 C 2.575884 3.542866 2.918508 4.004412 2.502350 11 H 2.132545 2.503051 3.226797 4.141872 3.706549 12 H 3.312069 4.204984 3.688359 4.748946 3.207865 13 H 3.319315 4.205991 3.707135 4.768712 3.227151 14 H 2.127898 2.510746 3.208243 4.122824 3.688977 15 C 4.168833 4.651374 3.509637 3.501010 3.509380 16 C 3.790353 4.474453 3.660853 4.270886 3.381539 17 C 3.247159 3.642656 3.381579 3.865342 3.660850 18 H 3.897610 4.415011 2.953359 2.737966 2.953031 19 H 4.297118 5.078347 4.254973 5.012613 3.723653 20 H 3.197735 3.352062 3.723654 4.244312 4.255075 21 H 5.212027 5.604670 4.567570 4.442662 4.567293 22 O 3.500061 3.733467 3.287704 3.359402 3.770924 23 O 4.345335 5.064719 3.771064 4.124269 3.287515 6 7 8 9 10 6 H 0.000000 7 C 2.127609 0.000000 8 H 2.490634 1.088753 0.000000 9 C 4.004419 2.575887 3.542864 0.000000 10 C 3.500206 1.499877 2.192449 1.543114 0.000000 11 H 4.768009 3.318797 4.205394 1.109610 2.177915 12 H 4.122494 2.127854 2.511030 2.175639 1.111164 13 H 4.142177 2.132584 2.502775 2.177903 1.109605 14 H 4.749682 3.312598 4.205578 1.111158 2.175627 15 C 3.500397 4.168590 4.650871 4.867729 4.867960 16 C 3.865221 3.247195 3.642659 3.728016 3.438878 17 C 4.270651 3.790622 4.474659 3.438580 3.728781 18 H 2.737208 3.897264 4.414384 4.808120 4.808217 19 H 4.244368 3.197748 3.352167 3.874714 3.246967 20 H 5.012463 4.297622 5.078837 3.246920 3.875814 21 H 4.441999 5.211737 5.604067 5.914694 5.914920 22 O 4.123755 4.345413 5.064622 4.209376 4.617708 23 O 3.359085 3.499744 3.732943 4.617062 4.209361 11 12 13 14 15 11 H 0.000000 12 H 2.878344 0.000000 13 H 2.275956 1.767195 0.000000 14 H 1.767193 2.267299 2.877781 0.000000 15 C 4.879930 5.935834 4.881058 5.935725 0.000000 16 C 3.489682 4.501794 3.020955 4.828036 2.289014 17 C 3.019720 4.828881 3.491578 4.501227 2.289014 18 H 5.053454 5.803623 5.054350 5.803819 1.098067 19 H 3.620927 4.185866 2.553614 4.907978 3.259340 20 H 2.552881 4.909191 3.623199 4.185284 3.259337 21 H 5.837397 6.987642 5.838532 6.987500 1.096950 22 O 4.002140 5.718008 4.619497 5.234550 1.458236 23 O 4.617795 5.234643 4.002872 5.717486 1.458237 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 2.979858 2.979860 0.000000 19 H 1.067188 2.245113 3.879078 0.000000 20 H 2.245115 1.067188 3.879086 2.899999 0.000000 21 H 3.008025 3.008021 1.868455 3.915486 3.915473 22 O 2.260625 1.403714 2.083587 3.321234 2.064534 23 O 1.403713 2.260624 2.083591 2.064537 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): 1.7663456 0.8439807 0.8111936 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 365.7867117045 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.553159980184E-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=884645. 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 0.000530419 0.000000745 0.000268749 2 1 0.000048475 -0.000000248 0.000025444 3 6 0.000539421 -0.000000569 0.000277342 4 1 0.000049227 -0.000000348 0.000025962 5 6 0.000538579 0.000000526 0.000276747 6 1 0.000049043 0.000000339 0.000025845 7 6 0.000529532 -0.000000829 0.000268212 8 1 0.000048298 0.000000226 0.000025329 9 6 0.000426978 0.000000464 0.000193279 10 6 0.000428297 -0.000000539 0.000194275 11 1 0.000025866 -0.000001013 0.000020758 12 1 0.000035123 -0.000000247 0.000005875 13 1 0.000026284 0.000000824 0.000020700 14 1 0.000034906 0.000000369 0.000005459 15 6 -0.000274960 -0.000000029 -0.000048991 16 6 -0.000729350 0.000000106 -0.000413581 17 6 -0.000729591 0.000000138 -0.000413679 18 1 0.000005480 0.000000025 -0.000031066 19 1 -0.000072778 0.000001145 -0.000042719 20 1 -0.000072828 -0.000001123 -0.000042736 21 1 -0.000011773 -0.000000028 0.000031693 22 8 -0.000712605 -0.000007713 -0.000336556 23 8 -0.000712040 0.000007780 -0.000336342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729591 RMS 0.000259329 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609475 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02478 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471990 1.420975 0.587150 2 1 0 1.470973 2.509548 0.566961 3 6 0 0.792746 0.730786 1.515153 4 1 0 0.212795 1.225668 2.291002 5 6 0 0.792668 -0.731146 1.514857 6 1 0 0.212494 -1.226283 2.290377 7 6 0 1.472035 -1.421031 0.586718 8 1 0 1.470908 -2.509596 0.566087 9 6 0 2.287693 0.771701 -0.491100 10 6 0 2.288166 -0.771402 -0.490992 11 1 0 1.930531 1.137803 -1.475851 12 1 0 3.334846 -1.133309 -0.400965 13 1 0 1.932065 -1.137846 -1.475994 14 1 0 3.334225 1.134247 -0.402011 15 6 0 -2.455327 -0.000438 0.355786 16 6 0 -1.067610 -0.672300 -1.336051 17 6 0 -1.067897 0.673103 -1.335618 18 1 0 -2.073971 -0.000694 1.385560 19 1 0 -0.591341 -1.449261 -1.891400 20 1 0 -0.591983 1.450628 -1.890481 21 1 0 -3.545451 -0.000625 0.233915 22 8 0 -1.917262 1.166830 -0.333050 23 8 0 -1.916780 -1.167034 -0.333814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088760 0.000000 3 C 1.341239 2.126747 0.000000 4 H 2.127635 2.490718 1.087748 0.000000 5 C 2.440030 3.443937 1.461932 2.183524 0.000000 6 H 3.390470 4.302367 2.183525 2.451951 1.087747 7 C 2.842007 3.930629 2.440029 3.390470 1.341239 8 H 3.930627 5.019143 3.443937 4.302369 2.126748 9 C 1.499850 2.192404 2.502316 3.500197 2.918477 10 C 2.575859 3.542838 2.918469 4.004366 2.502311 11 H 2.132233 2.503190 3.225883 4.140957 3.705677 12 H 3.312245 4.204915 3.688987 4.749596 3.208547 13 H 3.319005 4.205919 3.706317 4.767845 3.226270 14 H 2.128044 2.510392 3.208958 4.123591 3.689659 15 C 4.183032 4.664810 3.525450 3.516713 3.525173 16 C 3.811833 4.493330 3.682246 4.289200 3.404669 17 C 3.272212 3.665815 3.404734 3.885599 3.682231 18 H 3.902876 4.420186 2.961406 2.748289 2.961064 19 H 4.317267 5.095963 4.274681 5.029351 3.746165 20 H 3.224829 3.378775 3.746197 4.264163 4.274778 21 H 5.226895 5.619287 4.582192 4.456435 4.581893 22 O 3.521134 3.754071 3.309099 3.380275 3.789564 23 O 4.362307 5.079913 3.789713 4.141229 3.308880 6 7 8 9 10 6 H 0.000000 7 C 2.127634 0.000000 8 H 2.490718 1.088760 0.000000 9 C 4.004373 2.575862 3.542836 0.000000 10 C 3.500192 1.499848 2.192405 1.543104 0.000000 11 H 4.767078 3.318440 4.205268 1.109654 2.177824 12 H 4.123232 2.127996 2.510701 2.175711 1.111135 13 H 4.141291 2.132276 2.502890 2.177811 1.109648 14 H 4.750395 3.312821 4.205562 1.111128 2.175697 15 C 3.516050 4.182773 4.664270 4.879513 4.879768 16 C 3.885428 3.272222 3.665769 3.749285 3.461962 17 C 4.288929 3.812090 4.493504 3.461635 3.750086 18 H 2.747488 3.902521 4.419536 4.810672 4.810788 19 H 4.264168 3.224808 3.378819 3.896453 3.272949 20 H 5.029176 4.317768 5.096432 3.272880 3.897595 21 H 4.455718 5.226585 5.618641 5.928549 5.928800 22 O 4.140679 4.362378 5.079789 4.226435 4.633283 23 O 3.379896 3.520790 3.753495 4.632604 4.226440 11 12 13 14 15 11 H 0.000000 12 H 2.878442 0.000000 13 H 2.275650 1.767344 0.000000 14 H 1.767343 2.267556 2.877829 0.000000 15 C 4.887355 5.948291 4.888591 5.948166 0.000000 16 C 3.504978 4.524217 3.038810 4.848937 2.288989 17 C 3.037464 4.849830 3.506995 4.523600 2.288988 18 H 5.051722 5.807736 5.052715 5.807933 1.098119 19 H 3.636677 4.211433 2.576260 4.929793 3.259352 20 H 2.575433 4.931063 3.639068 4.210790 3.259350 21 H 5.848564 7.001752 5.849806 7.001591 1.096915 22 O 4.014019 5.734099 4.629813 5.252041 1.458261 23 O 4.627993 5.252163 4.014851 5.733550 1.458262 16 17 18 19 20 16 C 0.000000 17 C 1.345403 0.000000 18 H 2.978420 2.978422 0.000000 19 H 1.067199 2.245090 3.877500 0.000000 20 H 2.245091 1.067199 3.877509 2.899889 0.000000 21 H 3.009258 3.009255 1.868566 3.916921 3.916908 22 O 2.260601 1.403684 2.083577 3.321213 2.064581 23 O 1.403684 2.260600 2.083580 2.064585 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): 1.7632586 0.8363673 0.8048051 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 365.2667319552 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.554673709524E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=884645. 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 0.000466620 0.000000596 0.000234951 2 1 0.000042373 -0.000000232 0.000022057 3 6 0.000479076 -0.000000450 0.000246140 4 1 0.000043798 -0.000000294 0.000023032 5 6 0.000478128 0.000000395 0.000245463 6 1 0.000043588 0.000000282 0.000022899 7 6 0.000465663 -0.000000686 0.000234371 8 1 0.000042177 0.000000206 0.000021929 9 6 0.000375946 0.000000509 0.000168926 10 6 0.000377510 -0.000000563 0.000170102 11 1 0.000023171 -0.000000893 0.000018240 12 1 0.000030859 -0.000000141 0.000005352 13 1 0.000023655 0.000000671 0.000018167 14 1 0.000030596 0.000000286 0.000004866 15 6 -0.000252226 -0.000000019 -0.000052757 16 6 -0.000642632 0.000000052 -0.000361239 17 6 -0.000642880 0.000000187 -0.000361348 18 1 0.000001839 0.000000024 -0.000027688 19 1 -0.000064332 0.000001124 -0.000037085 20 1 -0.000064384 -0.000001105 -0.000037103 21 1 -0.000010796 -0.000000025 0.000025177 22 8 -0.000624159 -0.000006848 -0.000292336 23 8 -0.000623591 0.000006925 -0.000292115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642880 RMS 0.000228217 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28267 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481616 1.420969 0.592009 2 1 0 1.481370 2.509559 0.572365 3 6 0 0.802696 0.730779 1.520226 4 1 0 0.223632 1.225589 2.296780 5 6 0 0.802595 -0.731141 1.519914 6 1 0 0.223274 -1.226205 2.296113 7 6 0 1.481639 -1.421028 0.591562 8 1 0 1.481251 -2.509609 0.571453 9 6 0 2.295472 0.771695 -0.487599 10 6 0 2.295983 -0.771399 -0.487463 11 1 0 1.935956 1.137634 -1.471602 12 1 0 3.342782 -1.133403 -0.399571 13 1 0 1.937637 -1.137733 -1.471738 14 1 0 3.342111 1.134391 -0.400756 15 6 0 -2.460688 -0.000438 0.354650 16 6 0 -1.080836 -0.672300 -1.343574 17 6 0 -1.081128 0.673109 -1.343143 18 1 0 -2.072690 -0.000689 1.381990 19 1 0 -0.606744 -1.449206 -1.900883 20 1 0 -0.607400 1.450581 -1.899971 21 1 0 -3.551527 -0.000633 0.239638 22 8 0 -1.926909 1.166819 -0.337581 23 8 0 -1.926417 -1.167020 -0.338341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088767 0.000000 3 C 1.341224 2.126757 0.000000 4 H 2.127661 2.490801 1.087744 0.000000 5 C 2.440012 3.443940 1.461921 2.183463 0.000000 6 H 3.390417 4.302330 2.183465 2.451794 1.087744 7 C 2.841997 3.930633 2.440011 3.390417 1.341224 8 H 3.930632 5.019168 3.443940 4.302332 2.126758 9 C 1.499824 2.192363 2.502282 3.500187 2.918443 10 C 2.575837 3.542812 2.918435 4.004324 2.502277 11 H 2.131946 2.503323 3.225033 4.140108 3.704861 12 H 3.312399 4.204841 3.689557 4.750184 3.209172 13 H 3.318729 4.205862 3.705573 4.767057 3.225464 14 H 2.128181 2.510062 3.209626 4.124309 3.690301 15 C 4.197440 4.678387 3.541599 3.532787 3.541297 16 C 3.833330 4.512200 3.703738 4.307644 3.427877 17 C 3.297236 3.688918 3.427974 3.905979 3.703705 18 H 3.908742 4.425853 2.970185 2.759292 2.969823 19 H 4.337472 5.113609 4.294513 5.046229 3.768780 20 H 3.251896 3.405413 3.768850 4.284151 4.294603 21 H 5.241912 5.633988 4.597186 4.470713 4.596861 22 O 3.542142 3.774562 3.330513 3.401196 3.808245 23 O 4.379261 5.095060 3.808408 4.158263 3.330257 6 7 8 9 10 6 H 0.000000 7 C 2.127659 0.000000 8 H 2.490801 1.088767 0.000000 9 C 4.004331 2.575839 3.542810 0.000000 10 C 3.500181 1.499823 2.192365 1.543095 0.000000 11 H 4.766203 3.318102 4.205141 1.109695 2.177741 12 H 4.123913 2.128127 2.510403 2.175777 1.111108 13 H 4.140480 2.131994 2.502990 2.177726 1.109689 14 H 4.751070 3.313037 4.205559 1.111100 2.175762 15 C 3.532058 4.197160 4.677802 4.891486 4.891774 16 C 3.905744 3.297215 3.688810 3.770580 3.485061 17 C 4.307325 3.833572 4.512334 3.484696 3.771428 18 H 2.758434 3.908375 4.425172 4.813811 4.813954 19 H 4.284091 3.251834 3.405381 3.918243 3.298939 20 H 5.046021 4.337967 5.114050 3.298840 3.919440 21 H 4.469926 5.241578 5.633287 5.942454 5.942737 22 O 4.157667 4.379322 5.094901 4.243481 4.648867 23 O 3.400739 3.541764 3.773920 4.648144 4.243514 11 12 13 14 15 11 H 0.000000 12 H 2.878544 0.000000 13 H 2.275367 1.767483 0.000000 14 H 1.767482 2.267795 2.877863 0.000000 15 C 4.894986 5.960933 4.896365 5.960785 0.000000 16 C 3.520410 4.546664 3.056833 4.869856 2.288964 17 C 3.055337 4.870811 3.522588 4.545979 2.288963 18 H 5.050545 5.812429 5.051668 5.812629 1.098167 19 H 3.652581 4.237030 2.599048 4.951647 3.259366 20 H 2.598095 4.952990 3.655128 4.236303 3.259363 21 H 5.859733 7.015928 5.861119 7.015741 1.096885 22 O 4.025988 5.750174 4.640256 5.269498 1.458285 23 O 4.638280 5.269662 4.026954 5.749589 1.458286 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.977169 2.977171 0.000000 19 H 1.067211 2.245069 3.876139 0.000000 20 H 2.245071 1.067211 3.876148 2.899787 0.000000 21 H 3.010318 3.010315 1.868669 3.918156 3.918141 22 O 2.260579 1.403656 2.083567 3.321195 2.064627 23 O 1.403655 2.260578 2.083570 2.064631 3.321194 21 22 23 21 H 0.000000 22 O 2.082189 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): 1.7602502 0.8288254 0.7984423 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 364.7493958704 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556003304616E-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=884645. 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 0.000408648 0.000000475 0.000204527 2 1 0.000036885 -0.000000216 0.000019049 3 6 0.000422899 -0.000000347 0.000217025 4 1 0.000038711 -0.000000247 0.000020271 5 6 0.000421826 0.000000278 0.000216249 6 1 0.000038467 0.000000231 0.000020121 7 6 0.000407577 -0.000000573 0.000203878 8 1 0.000036666 0.000000188 0.000018903 9 6 0.000329658 0.000000541 0.000147175 10 6 0.000331518 -0.000000572 0.000148575 11 1 0.000020677 -0.000000798 0.000015987 12 1 0.000027013 -0.000000046 0.000004898 13 1 0.000021245 0.000000535 0.000015894 14 1 0.000026691 0.000000219 0.000004327 15 6 -0.000228765 -0.000000008 -0.000053634 16 6 -0.000563887 0.000000027 -0.000314293 17 6 -0.000564148 0.000000210 -0.000314417 18 1 -0.000000775 0.000000024 -0.000024603 19 1 -0.000056672 0.000001109 -0.000032028 20 1 -0.000056728 -0.000001093 -0.000032048 21 1 -0.000009684 -0.000000023 0.000019951 22 8 -0.000544204 -0.000006115 -0.000253020 23 8 -0.000543618 0.000006202 -0.000252787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564148 RMS 0.000199924 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005746416 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54057 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491234 1.420963 0.596838 2 1 0 1.491703 2.509567 0.577697 3 6 0 0.812710 0.730773 1.525324 4 1 0 0.234547 1.225511 2.302590 5 6 0 0.812580 -0.731137 1.524991 6 1 0 0.234113 -1.226129 2.301869 7 6 0 1.491230 -1.421024 0.596372 8 1 0 1.491515 -2.509620 0.576735 9 6 0 2.303261 0.771690 -0.484115 10 6 0 2.303824 -0.771397 -0.483941 11 1 0 1.941448 1.137466 -1.467381 12 1 0 3.350739 -1.133480 -0.398105 13 1 0 1.943328 -1.137640 -1.467508 14 1 0 3.350000 1.134536 -0.399476 15 6 0 -2.466228 -0.000439 0.353361 16 6 0 -1.094073 -0.672300 -1.351058 17 6 0 -1.094372 0.673115 -1.350630 18 1 0 -2.071976 -0.000683 1.378362 19 1 0 -0.622171 -1.449154 -1.910319 20 1 0 -0.622845 1.450538 -1.909416 21 1 0 -3.557704 -0.000641 0.244829 22 8 0 -1.936515 1.166809 -0.342051 23 8 0 -1.936012 -1.167009 -0.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 C 1.341210 2.126767 0.000000 4 H 2.127688 2.490884 1.087741 0.000000 5 C 2.439995 3.443943 1.461910 2.183404 0.000000 6 H 3.390366 4.302293 2.183406 2.451639 1.087741 7 C 2.841987 3.930636 2.439994 3.390366 1.341210 8 H 3.930634 5.019187 3.443943 4.302295 2.126768 9 C 1.499801 2.192325 2.502252 3.500180 2.918412 10 C 2.575816 3.542788 2.918404 4.004286 2.502247 11 H 2.131681 2.503453 3.224241 4.139317 3.704094 12 H 3.312529 4.204759 3.690069 4.750710 3.209740 13 H 3.318488 4.205823 3.704903 4.766346 3.224730 14 H 2.128308 2.509751 3.210253 4.124984 3.690910 15 C 4.212027 4.692086 3.558033 3.549173 3.557698 16 C 3.854849 4.531072 3.725319 4.326206 3.451151 17 C 3.322238 3.711979 3.451289 3.926472 3.725263 18 H 3.915140 4.431956 2.979604 2.770883 2.979216 19 H 4.357739 5.131292 4.314465 5.063240 3.791492 20 H 3.278950 3.431994 3.791611 4.304272 4.314545 21 H 5.257057 5.648757 4.612500 4.485421 4.612139 22 O 3.563084 3.794946 3.351932 3.422146 3.826952 23 O 4.396196 5.110163 3.827134 4.175356 3.351627 6 7 8 9 10 6 H 0.000000 7 C 2.127686 0.000000 8 H 2.490883 1.088773 0.000000 9 C 4.004293 2.575818 3.542785 0.000000 10 C 3.500175 1.499800 2.192327 1.543087 0.000000 11 H 4.765377 3.317777 4.205007 1.109735 2.177666 12 H 4.124536 2.128248 2.510137 2.175840 1.111082 13 H 4.139740 2.131736 2.503076 2.177649 1.109727 14 H 4.751711 3.313250 4.205571 1.111073 2.175822 15 C 3.548357 4.211721 4.691440 4.903629 4.903962 16 C 3.926152 3.322177 3.711790 3.791909 3.508192 17 C 4.325823 3.855071 4.531153 3.507774 3.792822 18 H 2.769951 3.914757 4.431234 4.817477 4.817655 19 H 4.304125 3.278835 3.431864 3.940096 3.324959 20 H 5.062987 4.358228 5.131696 3.324818 3.941366 21 H 4.484541 5.256692 5.647986 5.956406 5.956734 22 O 4.174696 4.396243 5.109959 4.260517 4.664467 23 O 3.421585 3.562663 3.794219 4.663685 4.260591 11 12 13 14 15 11 H 0.000000 12 H 2.878654 0.000000 13 H 2.275107 1.767611 0.000000 14 H 1.767611 2.268016 2.877882 0.000000 15 C 4.902809 5.973741 4.904383 5.973562 0.000000 16 C 3.535983 4.569153 3.075045 4.890803 2.288941 17 C 3.073347 4.891840 3.538377 4.568375 2.288940 18 H 5.049873 5.817637 5.051170 5.817840 1.098209 19 H 3.668643 4.262682 2.622004 4.973555 3.259382 20 H 2.620879 4.974995 3.671402 4.261839 3.259379 21 H 5.870914 7.030169 5.872497 7.029946 1.096859 22 O 4.038048 5.766240 4.650841 5.286926 1.458307 23 O 4.648653 5.287147 4.039195 5.765609 1.458308 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 2.976088 2.976090 0.000000 19 H 1.067224 2.245050 3.874975 0.000000 20 H 2.245053 1.067223 3.874985 2.899692 0.000000 21 H 3.011223 3.011219 1.868766 3.919210 3.919195 22 O 2.260559 1.403628 2.083557 3.321179 2.064671 23 O 1.403627 2.260558 2.083560 2.064675 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): 1.7573186 0.8213574 0.7921087 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 364.2349033858 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.557165599893E-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=884645. 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 0.000356006 0.000000378 0.000177147 2 1 0.000031969 -0.000000204 0.000016386 3 6 0.000370853 -0.000000257 0.000189989 4 1 0.000033986 -0.000000203 0.000017711 5 6 0.000369595 0.000000173 0.000189082 6 1 0.000033699 0.000000181 0.000017534 7 6 0.000354784 -0.000000483 0.000176405 8 1 0.000031714 0.000000167 0.000016215 9 6 0.000287777 0.000000560 0.000127766 10 6 0.000290011 -0.000000559 0.000129447 11 1 0.000018383 -0.000000728 0.000013965 12 1 0.000023558 0.000000032 0.000004531 13 1 0.000019061 0.000000410 0.000013844 14 1 0.000023159 0.000000173 0.000003850 15 6 -0.000205073 0.000000000 -0.000052291 16 6 -0.000492586 -0.000000002 -0.000272202 17 6 -0.000492862 0.000000242 -0.000272337 18 1 -0.000002554 0.000000024 -0.000021834 19 1 -0.000049740 0.000001101 -0.000027501 20 1 -0.000049802 -0.000001088 -0.000027523 21 1 -0.000008443 -0.000000021 0.000015805 22 8 -0.000472059 -0.000005518 -0.000218127 23 8 -0.000471436 0.000005621 -0.000217864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492862 RMS 0.000174242 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005929651 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79846 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500844 1.420956 0.601637 2 1 0 1.501978 2.509574 0.582961 3 6 0 0.822772 0.730767 1.530437 4 1 0 0.245519 1.225434 2.308419 5 6 0 0.822603 -0.731134 1.530075 6 1 0 0.244982 -1.226055 2.307622 7 6 0 1.500804 -1.421020 0.601144 8 1 0 1.501696 -2.509629 0.581931 9 6 0 2.311066 0.771685 -0.480643 10 6 0 2.311701 -0.771395 -0.480415 11 1 0 1.947012 1.137294 -1.463185 12 1 0 3.358730 -1.133534 -0.396536 13 1 0 1.949167 -1.137572 -1.463299 14 1 0 3.357897 1.134687 -0.398168 15 6 0 -2.471915 -0.000439 0.351946 16 6 0 -1.107327 -0.672300 -1.358509 17 6 0 -1.107635 0.673122 -1.358086 18 1 0 -2.071749 -0.000676 1.374694 19 1 0 -0.637634 -1.449105 -1.919720 20 1 0 -0.638330 1.450499 -1.918828 21 1 0 -3.563964 -0.000650 0.249566 22 8 0 -1.946082 1.166800 -0.346463 23 8 0 -1.945565 -1.166998 -0.347212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088778 0.000000 3 C 1.341198 2.126778 0.000000 4 H 2.127716 2.490965 1.087738 0.000000 5 C 2.439980 3.443946 1.461901 2.183347 0.000000 6 H 3.390316 4.302257 2.183348 2.451489 1.087737 7 C 2.841977 3.930636 2.439979 3.390317 1.341198 8 H 3.930635 5.019203 3.443946 4.302259 2.126779 9 C 1.499781 2.192290 2.502225 3.500176 2.918385 10 C 2.575797 3.542764 2.918377 4.004251 2.502220 11 H 2.131436 2.503582 3.223500 4.138580 3.703367 12 H 3.312629 4.204662 3.690518 4.751168 3.210249 13 H 3.318286 4.205810 3.704309 4.765718 3.224070 14 H 2.128428 2.509455 3.210844 4.125620 3.691494 15 C 4.226762 4.705885 3.574698 3.565810 3.574318 16 C 3.876397 4.549956 3.746984 4.344877 3.474480 17 C 3.347228 3.735010 3.474674 3.947067 3.746895 18 H 3.921998 4.438436 2.989568 2.782969 2.989144 19 H 4.378080 5.149028 4.334537 5.080382 3.814296 20 H 3.306007 3.458541 3.814481 4.324519 4.334602 21 H 5.272305 5.663580 4.628073 4.500480 4.627664 22 O 3.583962 3.815230 3.373341 3.443102 3.845668 23 O 4.413111 5.125227 3.845876 4.192488 3.372971 6 7 8 9 10 6 H 0.000000 7 C 2.127714 0.000000 8 H 2.490964 1.088778 0.000000 9 C 4.004258 2.575799 3.542762 0.000000 10 C 3.500170 1.499779 2.192292 1.543080 0.000000 11 H 4.764590 3.317459 4.204861 1.109773 2.177598 12 H 4.125101 2.128358 2.509903 2.175898 1.111058 13 H 4.139072 2.131501 2.503145 2.177578 1.109764 14 H 4.752330 3.313467 4.205605 1.111048 2.175877 15 C 3.564875 4.226422 4.705158 4.915921 4.916317 16 C 3.946632 3.347114 3.734714 3.813286 3.531377 17 C 4.344406 3.876592 4.549964 3.530883 3.814288 18 H 2.781933 3.921592 4.437659 4.821605 4.821832 19 H 4.324255 3.305822 3.458280 3.962030 3.351039 20 H 5.080065 4.378559 5.149381 3.350836 3.963399 21 H 4.499476 5.271900 5.662716 5.970400 5.970792 22 O 4.191740 4.413139 5.124960 4.277549 4.680091 23 O 3.442401 3.583485 3.814390 4.679230 4.277681 11 12 13 14 15 11 H 0.000000 12 H 2.878776 0.000000 13 H 2.274868 1.767729 0.000000 14 H 1.767729 2.268222 2.877879 0.000000 15 C 4.910809 5.986698 4.912652 5.986475 0.000000 16 C 3.551700 4.591709 3.093480 4.911790 2.288920 17 C 3.091499 4.912942 3.554395 4.590802 2.288919 18 H 5.049650 5.823291 5.051188 5.823499 1.098247 19 H 3.684872 4.288426 2.645168 4.995535 3.259400 20 H 2.643804 4.997108 3.687921 4.287420 3.259397 21 H 5.882116 7.044471 5.883971 7.044197 1.096838 22 O 4.050199 5.782307 4.661590 5.304327 1.458329 23 O 4.659110 5.304630 4.051599 5.781613 1.458330 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 2.975162 2.975164 0.000000 19 H 1.067237 2.245035 3.873990 0.000000 20 H 2.245037 1.067237 3.874001 2.899605 0.000000 21 H 3.011990 3.011987 1.868855 3.920106 3.920089 22 O 2.260540 1.403600 2.083548 3.321165 2.064711 23 O 1.403599 2.260538 2.083552 2.064715 3.321164 21 22 23 21 H 0.000000 22 O 2.082243 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): 1.7544627 0.8139654 0.7858077 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 363.7234390375 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.558176192058E-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=884645. 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=6.49D-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 0.000308337 0.000000295 0.000152551 2 1 0.000027561 -0.000000191 0.000014024 3 6 0.000322862 -0.000000183 0.000165039 4 1 0.000029615 -0.000000163 0.000015340 5 6 0.000321363 0.000000081 0.000163948 6 1 0.000029266 0.000000134 0.000015132 7 6 0.000306886 -0.000000416 0.000151680 8 1 0.000027258 0.000000148 0.000013820 9 6 0.000249943 0.000000569 0.000110457 10 6 0.000252683 -0.000000529 0.000112509 11 1 0.000016272 -0.000000681 0.000012154 12 1 0.000020477 0.000000104 0.000004246 13 1 0.000017092 0.000000291 0.000011988 14 1 0.000019970 0.000000145 0.000003417 15 6 -0.000181592 0.000000012 -0.000049326 16 6 -0.000428184 -0.000000018 -0.000234541 17 6 -0.000428492 0.000000270 -0.000234705 18 1 -0.000003674 0.000000028 -0.000019374 19 1 -0.000043492 0.000001101 -0.000023454 20 1 -0.000043560 -0.000001091 -0.000023477 21 1 -0.000007102 -0.000000022 0.000012544 22 8 -0.000407084 -0.000005050 -0.000187134 23 8 -0.000406405 0.000005167 -0.000186837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428492 RMS 0.000150984 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006222693 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.05636 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510445 1.420949 0.606407 2 1 0 1.512200 2.509578 0.588165 3 6 0 0.832869 0.730760 1.535553 4 1 0 0.256530 1.225359 2.314252 5 6 0 0.832643 -0.731132 1.535150 6 1 0 0.255846 -1.225984 2.313348 7 6 0 1.510354 -1.421017 0.605877 8 1 0 1.511787 -2.509637 0.587039 9 6 0 2.318890 0.771679 -0.477176 10 6 0 2.319629 -0.771395 -0.476871 11 1 0 1.952646 1.137110 -1.459012 12 1 0 3.366772 -1.133559 -0.394826 13 1 0 1.955197 -1.137536 -1.459104 14 1 0 3.365803 1.134852 -0.396828 15 6 0 -2.477717 -0.000438 0.350433 16 6 0 -1.120609 -0.672299 -1.365939 17 6 0 -1.120928 0.673130 -1.365521 18 1 0 -2.071922 -0.000666 1.370997 19 1 0 -0.653148 -1.449059 -1.929100 20 1 0 -0.653874 1.450465 -1.928224 21 1 0 -3.570283 -0.000661 0.253932 22 8 0 -1.955608 1.166794 -0.350819 23 8 0 -1.955074 -1.166988 -0.351560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088783 0.000000 3 C 1.341187 2.126789 0.000000 4 H 2.127744 2.491045 1.087734 0.000000 5 C 2.439966 3.443949 1.461892 2.183291 0.000000 6 H 3.390269 4.302222 2.183293 2.451344 1.087734 7 C 2.841966 3.930636 2.439965 3.390269 1.341187 8 H 3.930634 5.019215 3.443949 4.302224 2.126789 9 C 1.499762 2.192257 2.502201 3.500175 2.918361 10 C 2.575780 3.542743 2.918352 4.004219 2.502195 11 H 2.131211 2.503716 3.222800 4.137888 3.702667 12 H 3.312692 4.204540 3.690896 4.751547 3.210696 13 H 3.318130 4.205829 3.703799 4.765182 3.223485 14 H 2.128540 2.509168 3.211408 4.126224 3.692064 15 C 4.241615 4.719760 3.591537 3.582634 3.591093 16 C 3.897984 4.568867 3.768728 4.363648 3.497853 17 C 3.372219 3.758031 3.498125 3.967755 3.768592 18 H 3.929242 4.445232 2.999979 2.795453 2.999504 19 H 4.398508 5.166833 4.354731 5.097652 3.837190 20 H 3.333091 3.485084 3.837464 4.344894 4.354774 21 H 5.287628 5.678437 4.643843 4.515810 4.643368 22 O 3.604775 3.835421 3.394721 3.464042 3.864369 23 O 4.430004 5.140254 3.864617 4.209640 3.394261 6 7 8 9 10 6 H 0.000000 7 C 2.127742 0.000000 8 H 2.491043 1.088783 0.000000 9 C 4.004227 2.575782 3.542740 0.000000 10 C 3.500168 1.499760 2.192259 1.543074 0.000000 11 H 4.763827 3.317138 4.204693 1.109809 2.177537 12 H 4.125604 2.128456 2.509705 2.175952 1.111036 13 H 4.138479 2.131289 2.503193 2.177513 1.109798 14 H 4.752939 3.313695 4.205671 1.111024 2.175928 15 C 3.581531 4.241226 4.718919 4.928340 4.928827 16 C 3.967159 3.372032 3.757584 3.834727 3.554645 17 C 4.363052 3.898142 4.568773 3.554043 3.835855 18 H 2.794268 3.928805 4.444378 4.826126 4.826424 19 H 4.344467 3.332812 3.484641 3.984065 3.377218 20 H 5.097245 4.398973 5.167111 3.376924 3.985575 21 H 4.514630 5.287169 5.677443 5.984429 5.984912 22 O 4.208766 4.430003 5.139898 4.294580 4.695756 23 O 3.463146 3.604220 3.834423 4.694782 4.294797 11 12 13 14 15 11 H 0.000000 12 H 2.878920 0.000000 13 H 2.274648 1.767837 0.000000 14 H 1.767838 2.268412 2.877844 0.000000 15 C 4.918965 5.999785 4.921193 5.999500 0.000000 16 C 3.567565 4.614369 3.112187 4.932835 2.288902 17 C 3.109803 4.934149 3.570688 4.613275 2.288901 18 H 5.049815 5.829320 5.051696 5.829533 1.098281 19 H 3.701273 4.314313 2.668597 5.017611 3.259420 20 H 2.666889 5.019371 3.704737 4.313071 3.259417 21 H 5.893339 7.058830 5.895584 7.058482 1.096820 22 O 4.062441 5.798387 4.672540 5.321706 1.458349 23 O 4.669646 5.322126 4.064202 5.797607 1.458351 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 2.974375 2.974378 0.000000 19 H 1.067251 2.245022 3.873164 0.000000 20 H 2.245024 1.067251 3.873177 2.899525 0.000000 21 H 3.012637 3.012634 1.868936 3.920862 3.920843 22 O 2.260521 1.403573 2.083541 3.321153 2.064748 23 O 1.403572 2.260520 2.083546 2.064753 3.321152 21 22 23 21 H 0.000000 22 O 2.082270 0.000000 23 O 2.082268 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): 1.7516814 0.8066511 0.7795423 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 363.2151765111 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559049546109E-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=884645. 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=5.38D-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=6.40D-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 0.000265310 0.000000227 0.000130532 2 1 0.000023622 -0.000000180 0.000011937 3 6 0.000278833 -0.000000127 0.000142142 4 1 0.000025594 -0.000000130 0.000013163 5 6 0.000276977 0.000000002 0.000140785 6 1 0.000025159 0.000000090 0.000012909 7 6 0.000263534 -0.000000367 0.000129474 8 1 0.000023250 0.000000124 0.000011687 9 6 0.000215804 0.000000570 0.000094998 10 6 0.000219246 -0.000000475 0.000097570 11 1 0.000014317 -0.000000660 0.000010536 12 1 0.000017751 0.000000170 0.000004043 13 1 0.000015336 0.000000166 0.000010307 14 1 0.000017090 0.000000138 0.000003007 15 6 -0.000158692 0.000000028 -0.000045241 16 6 -0.000370200 -0.000000028 -0.000200921 17 6 -0.000370559 0.000000296 -0.000201128 18 1 -0.000004288 0.000000029 -0.000017213 19 1 -0.000037882 0.000001110 -0.000019841 20 1 -0.000037959 -0.000001107 -0.000019865 21 1 -0.000005691 -0.000000021 0.000009996 22 8 -0.000348663 -0.000004690 -0.000159614 23 8 -0.000347889 0.000004833 -0.000159264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370559 RMS 0.000129973 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006659383 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.31425 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520038 1.420941 0.611149 2 1 0 1.522382 2.509581 0.593316 3 6 0 0.842983 0.730753 1.540663 4 1 0 0.267559 1.225285 2.320075 5 6 0 0.842674 -0.731131 1.540199 6 1 0 0.266660 -1.225918 2.319013 7 6 0 1.519873 -1.421015 0.610564 8 1 0 1.521777 -2.509644 0.592049 9 6 0 2.326739 0.771674 -0.473711 10 6 0 2.327633 -0.771395 -0.473292 11 1 0 1.958342 1.136900 -1.454857 12 1 0 3.374889 -1.133541 -0.392913 13 1 0 1.961480 -1.137545 -1.454918 14 1 0 3.373718 1.135044 -0.395465 15 6 0 -2.483598 -0.000438 0.348850 16 6 0 -1.133930 -0.672297 -1.373358 17 6 0 -1.134265 0.673138 -1.372949 18 1 0 -2.072409 -0.000654 1.367286 19 1 0 -0.668737 -1.449016 -1.938477 20 1 0 -0.669503 1.450436 -1.937624 21 1 0 -3.576635 -0.000674 0.258009 22 8 0 -1.965094 1.166789 -0.355121 23 8 0 -1.964535 -1.166979 -0.355849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088788 0.000000 3 C 1.341178 2.126800 0.000000 4 H 2.127772 2.491122 1.087731 0.000000 5 C 2.439953 3.443951 1.461884 2.183238 0.000000 6 H 3.390224 4.302188 2.183240 2.451204 1.087730 7 C 2.841956 3.930634 2.439953 3.390225 1.341179 8 H 3.930632 5.019225 3.443952 4.302190 2.126800 9 C 1.499745 2.192226 2.502181 3.500175 2.918339 10 C 2.575764 3.542722 2.918330 4.004190 2.502174 11 H 2.131002 2.503862 3.222129 4.137229 3.701974 12 H 3.312702 4.204375 3.691187 4.751828 3.211070 13 H 3.318034 4.205899 3.703387 4.764756 3.222984 14 H 2.128647 2.508881 3.211956 4.126806 3.692639 15 C 4.256549 4.733690 3.608489 3.599581 3.607951 16 C 3.919625 4.587826 3.790547 4.382515 3.521256 17 C 3.397230 3.781070 3.521642 3.988533 3.790342 18 H 3.936794 4.452283 3.010734 2.808234 3.010184 19 H 4.419047 5.184733 4.375054 5.115056 3.860170 20 H 3.360238 3.511667 3.860575 4.365407 4.375063 21 H 5.302996 5.693310 4.659743 4.531326 4.659171 22 O 3.625522 3.855529 3.416053 3.484943 3.883027 23 O 4.446871 5.155249 3.883336 4.226788 3.415463 6 7 8 9 10 6 H 0.000000 7 C 2.127769 0.000000 8 H 2.491120 1.088788 0.000000 9 C 4.004198 2.575766 3.542719 0.000000 10 C 3.500167 1.499743 2.192229 1.543069 0.000000 11 H 4.763065 3.316798 4.204485 1.109844 2.177483 12 H 4.126035 2.128543 2.509549 2.176004 1.111016 13 H 4.137968 2.131100 2.503211 2.177452 1.109830 14 H 4.753561 3.313951 4.205784 1.111002 2.175973 15 C 3.598230 4.256091 4.732683 4.940860 4.941481 16 C 3.987700 3.396940 3.780403 3.856248 3.578039 17 C 4.381733 3.919726 4.587579 3.577274 3.857564 18 H 2.806831 3.936311 4.451314 4.830968 4.831370 19 H 4.364741 3.359823 3.510961 4.006230 3.403552 20 H 5.114512 4.419487 5.184900 3.403120 4.007945 21 H 4.529887 5.302458 5.692128 5.998479 5.999099 22 O 4.225726 4.446827 5.154761 4.311613 4.711478 23 O 3.483761 3.624858 3.854300 4.710340 4.311959 11 12 13 14 15 11 H 0.000000 12 H 2.879103 0.000000 13 H 2.274446 1.767936 0.000000 14 H 1.767938 2.268587 2.877762 0.000000 15 C 4.927242 6.012987 4.930041 6.012609 0.000000 16 C 3.583571 4.637184 3.131241 4.953953 2.288886 17 C 3.128258 4.955506 3.587329 4.635811 2.288885 18 H 5.050293 5.835648 5.052683 5.835871 1.098311 19 H 3.717847 4.340415 2.692375 5.039810 3.259443 20 H 2.690156 5.041843 3.721924 4.338820 3.259439 21 H 5.904570 7.073244 5.907394 7.072785 1.096806 22 O 4.074758 5.814496 4.683747 5.339058 1.458369 23 O 4.680239 5.339658 4.077059 5.813590 1.458371 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 2.973714 2.973717 0.000000 19 H 1.067266 2.245012 3.872482 0.000000 20 H 2.245014 1.067265 3.872497 2.899452 0.000000 21 H 3.013178 3.013173 1.869008 3.921494 3.921472 22 O 2.260504 1.403546 2.083536 3.321144 2.064783 23 O 1.403545 2.260502 2.083541 2.064788 3.321142 21 22 23 21 H 0.000000 22 O 2.082298 0.000000 23 O 2.082295 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): 1.7489738 0.7994164 0.7733155 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 362.7102904666 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559799089822E-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=884645. 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 0.000226655 0.000000170 0.000110907 2 1 0.000020124 -0.000000171 0.000010107 3 6 0.000238647 -0.000000092 0.000121266 4 1 0.000021923 -0.000000103 0.000011180 5 6 0.000236269 -0.000000063 0.000119520 6 1 0.000021357 0.000000046 0.000010860 7 6 0.000224386 -0.000000343 0.000109572 8 1 0.000019647 0.000000099 0.000009788 9 6 0.000184987 0.000000573 0.000081145 10 6 0.000189459 -0.000000395 0.000084478 11 1 0.000012483 -0.000000673 0.000009103 12 1 0.000015367 0.000000240 0.000003932 13 1 0.000013794 0.000000028 0.000008772 14 1 0.000014476 0.000000153 0.000002592 15 6 -0.000136658 0.000000045 -0.000040441 16 6 -0.000318189 -0.000000027 -0.000170978 17 6 -0.000318604 0.000000326 -0.000171233 18 1 -0.000004520 0.000000036 -0.000015337 19 1 -0.000032867 0.000001132 -0.000016617 20 1 -0.000032961 -0.000001137 -0.000016645 21 1 -0.000004234 -0.000000023 0.000008021 22 8 -0.000296230 -0.000004433 -0.000135215 23 8 -0.000295312 0.000004612 -0.000134779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318604 RMS 0.000111049 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007288406 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57215 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529626 1.420932 0.615867 2 1 0 1.532542 2.509581 0.598431 3 6 0 0.853098 0.730744 1.545754 4 1 0 0.278590 1.225213 2.325877 5 6 0 0.852663 -0.731132 1.545197 6 1 0 0.277358 -1.225856 2.324570 7 6 0 1.529349 -1.421014 0.615199 8 1 0 1.531643 -2.509651 0.596945 9 6 0 2.334609 0.771668 -0.470248 10 6 0 2.335746 -0.771396 -0.469652 11 1 0 1.964062 1.136637 -1.450718 12 1 0 3.383121 -1.133458 -0.390705 13 1 0 1.968114 -1.137621 -1.450729 14 1 0 3.381633 1.135288 -0.394112 15 6 0 -2.489517 -0.000436 0.347231 16 6 0 -1.147309 -0.672294 -1.380780 17 6 0 -1.147666 0.673149 -1.380384 18 1 0 -2.073112 -0.000635 1.363573 19 1 0 -0.684428 -1.448973 -1.947878 20 1 0 -0.685253 1.450414 -1.947059 21 1 0 -3.582986 -0.000690 0.261886 22 8 0 -1.974534 1.166787 -0.359366 23 8 0 -1.973942 -1.166969 -0.360076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 C 1.341171 2.126811 0.000000 4 H 2.127800 2.491198 1.087727 0.000000 5 C 2.439941 3.443955 1.461876 2.183187 0.000000 6 H 3.390181 4.302155 2.183190 2.451070 1.087727 7 C 2.841947 3.930632 2.439941 3.390182 1.341171 8 H 3.930629 5.019232 3.443955 4.302157 2.126811 9 C 1.499730 2.192197 2.502162 3.500177 2.918320 10 C 2.575749 3.542703 2.918309 4.004163 2.502154 11 H 2.130805 2.504036 3.221464 4.136584 3.701253 12 H 3.312633 4.204137 3.691360 4.751974 3.211356 13 H 3.318025 4.206051 3.703102 4.764476 3.222583 14 H 2.128751 2.508578 3.212511 4.127385 3.693256 15 C 4.271529 4.747657 3.625487 3.616583 3.624805 16 C 3.941342 4.606865 3.812446 4.401480 3.544671 17 C 3.422293 3.804169 3.545230 4.009408 3.812131 18 H 3.944571 4.459526 3.021724 2.821212 3.021055 19 H 4.439728 5.202768 4.395523 5.132607 3.883236 20 H 3.387499 3.538357 3.883837 4.386080 4.395473 21 H 5.318375 5.708183 4.675698 4.546940 4.674977 22 O 3.646204 3.875571 3.437313 3.505783 3.901602 23 O 4.463708 5.170221 3.902007 4.243911 3.436527 6 7 8 9 10 6 H 0.000000 7 C 2.127797 0.000000 8 H 2.491194 1.088792 0.000000 9 C 4.004172 2.575751 3.542698 0.000000 10 C 3.500167 1.499727 2.192200 1.543064 0.000000 11 H 4.762262 3.316408 4.204203 1.109877 2.177436 12 H 4.126381 2.128615 2.509449 2.176053 1.110998 13 H 4.137551 2.130935 2.503186 2.177395 1.109859 14 H 4.754236 3.314264 4.205977 1.110980 2.176013 15 C 3.614848 4.270965 4.746393 4.953444 4.954275 16 C 4.008208 3.421844 3.803164 3.877866 3.601617 17 C 4.400409 3.941355 4.606380 3.600596 3.879471 18 H 2.819467 3.944017 4.458378 4.836048 4.836612 19 H 4.385046 3.386880 3.537249 4.028551 3.430118 20 H 5.131848 4.440127 5.202758 3.429466 4.030583 21 H 4.545102 5.317718 5.706713 6.012528 6.013361 22 O 4.242556 4.463596 5.169526 4.328640 4.727285 23 O 3.504161 3.645374 3.873991 4.725893 4.329191 11 12 13 14 15 11 H 0.000000 12 H 2.879355 0.000000 13 H 2.274262 1.768025 0.000000 14 H 1.768029 2.268749 2.877602 0.000000 15 C 4.935577 6.026290 4.939264 6.025767 0.000000 16 C 3.599687 4.660227 3.150759 4.975157 2.288873 17 C 3.146842 4.977080 3.604431 4.658418 2.288872 18 H 5.050980 5.842197 5.054161 5.842434 1.098337 19 H 3.734574 4.366841 2.716630 5.062159 3.259468 20 H 2.713610 5.064612 3.739602 4.364690 3.259463 21 H 5.915764 7.087714 5.919491 7.087080 1.096794 22 O 4.087113 5.830658 4.695300 5.356373 1.458388 23 O 4.690839 5.357256 4.090256 5.829557 1.458390 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 2.973166 2.973170 0.000000 19 H 1.067281 2.245003 3.871929 0.000000 20 H 2.245006 1.067280 3.871948 2.899387 0.000000 21 H 3.013624 3.013618 1.869073 3.922017 3.921989 22 O 2.260488 1.403519 2.083534 3.321136 2.064814 23 O 1.403518 2.260486 2.083540 2.064821 3.321133 21 22 23 21 H 0.000000 22 O 2.082325 0.000000 23 O 2.082322 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): 1.7463391 0.7922635 0.7671307 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 362.2089780661 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000001 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.560437300906E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=884645. 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 0.000192130 0.000000123 0.000093521 2 1 0.000017044 -0.000000167 0.000008518 3 6 0.000202226 -0.000000086 0.000102408 4 1 0.000018606 -0.000000086 0.000009396 5 6 0.000199036 -0.000000118 0.000100047 6 1 0.000017836 0.000000005 0.000008975 7 6 0.000189082 -0.000000346 0.000091750 8 1 0.000016403 0.000000071 0.000008091 9 6 0.000157083 0.000000581 0.000068632 10 6 0.000163157 -0.000000277 0.000073142 11 1 0.000010728 -0.000000739 0.000007857 12 1 0.000013322 0.000000329 0.000003938 13 1 0.000012491 -0.000000142 0.000007368 14 1 0.000012070 0.000000196 0.000002125 15 6 -0.000115691 0.000000074 -0.000035245 16 6 -0.000271707 -0.000000019 -0.000144362 17 6 -0.000272222 0.000000366 -0.000144701 18 1 -0.000004474 0.000000044 -0.000013739 19 1 -0.000028414 0.000001169 -0.000013741 20 1 -0.000028528 -0.000001189 -0.000013769 21 1 -0.000002741 -0.000000023 0.000006506 22 8 -0.000249291 -0.000004272 -0.000113640 23 8 -0.000248147 0.000004508 -0.000113076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272222 RMS 0.000094064 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008190185 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.83005 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539221 1.420921 0.620573 2 1 0 1.542721 2.509579 0.603542 3 6 0 0.863202 0.730733 1.550820 4 1 0 0.289623 1.225140 2.331661 5 6 0 0.862558 -0.731137 1.550109 6 1 0 0.287844 -1.225802 2.329950 7 6 0 1.538760 -1.421016 0.619765 8 1 0 1.541339 -2.509659 0.601695 9 6 0 2.342485 0.771661 -0.466798 10 6 0 2.344022 -0.771398 -0.465908 11 1 0 1.969711 1.136271 -1.446594 12 1 0 3.391532 -1.133258 -0.388036 13 1 0 1.975276 -1.137815 -1.446524 14 1 0 3.389520 1.135634 -0.392857 15 6 0 -2.495425 -0.000432 0.345610 16 6 0 -1.160765 -0.672287 -1.388225 17 6 0 -1.161155 0.673163 -1.387849 18 1 0 -2.073923 -0.000607 1.359874 19 1 0 -0.700260 -1.448930 -1.957331 20 1 0 -0.701174 1.450398 -1.956568 21 1 0 -3.589293 -0.000714 0.265663 22 8 0 -1.983922 1.166788 -0.363553 23 8 0 -1.983280 -1.166959 -0.364234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088796 0.000000 3 C 1.341164 2.126822 0.000000 4 H 2.127827 2.491271 1.087724 0.000000 5 C 2.439931 3.443958 1.461870 2.183139 0.000000 6 H 3.390141 4.302124 2.183142 2.450943 1.087723 7 C 2.841937 3.930630 2.439931 3.390143 1.341164 8 H 3.930626 5.019238 3.443958 4.302127 2.126822 9 C 1.499716 2.192170 2.502146 3.500180 2.918304 10 C 2.575735 3.542685 2.918290 4.004137 2.502135 11 H 2.130616 2.504267 3.220763 4.135916 3.700436 12 H 3.312429 4.203760 3.691352 4.751908 3.211513 13 H 3.318157 4.206348 3.703006 4.764416 3.222319 14 H 2.128858 2.508227 3.213115 4.127998 3.693980 15 C 4.286516 4.761650 3.642460 3.633582 3.641539 16 C 3.963169 4.626040 3.834436 4.420566 3.568068 17 C 3.447452 3.827402 3.568909 4.030408 3.833937 18 H 3.952482 4.466898 3.032824 2.834285 3.031961 19 H 4.460595 5.220999 4.416160 5.150337 3.906375 20 H 3.414951 3.565262 3.907296 4.406963 4.416009 21 H 5.333729 5.723050 4.691627 4.562571 4.690661 22 O 3.666827 3.895584 3.458480 3.526555 3.920035 23 O 4.480511 5.185191 3.920603 4.260994 3.457375 6 7 8 9 10 6 H 0.000000 7 C 2.127823 0.000000 8 H 2.491265 1.088796 0.000000 9 C 4.004148 2.575737 3.542678 0.000000 10 C 3.500167 1.499712 2.192174 1.543060 0.000000 11 H 4.761339 3.315912 4.203783 1.109910 2.177397 12 H 4.126608 2.128669 2.509435 2.176102 1.110984 13 H 4.137260 2.130798 2.503089 2.177339 1.109884 14 H 4.755045 3.314690 4.206313 1.110958 2.176046 15 C 3.631215 4.285776 4.759965 4.966035 4.967213 16 C 4.028606 3.446746 3.825844 3.899586 3.625469 17 C 4.419015 3.963034 4.625161 3.624021 3.901666 18 H 2.831977 3.951810 4.465456 4.841258 4.842090 19 H 4.405328 3.414003 3.563499 4.051050 3.457028 20 H 5.149217 4.460921 5.220692 3.456003 4.053599 21 H 4.560078 5.332877 5.721111 6.026529 6.027718 22 O 4.259151 4.480283 5.184152 4.345639 4.743221 23 O 3.524215 3.665728 3.893430 4.741414 4.346533 11 12 13 14 15 11 H 0.000000 12 H 2.879737 0.000000 13 H 2.274093 1.768106 0.000000 14 H 1.768112 2.268898 2.877303 0.000000 15 C 4.943838 6.039686 4.948995 6.038921 0.000000 16 C 3.615822 4.683619 3.170941 4.996442 2.288863 17 C 3.165476 4.998974 3.622193 4.681082 2.288862 18 H 5.051705 5.848871 5.056196 5.849130 1.098360 19 H 3.751381 4.393757 2.741570 5.084668 3.259495 20 H 2.737220 5.087811 3.757975 4.390677 3.259489 21 H 5.926811 7.102247 5.932033 7.101322 1.096786 22 O 4.099405 5.846907 4.707364 5.373613 1.458407 23 O 4.701330 5.374971 4.103945 5.845488 1.458409 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 2.972719 2.972725 0.000000 19 H 1.067296 2.244997 3.871491 0.000000 20 H 2.245001 1.067295 3.871516 2.899328 0.000000 21 H 3.013986 3.013979 1.869129 3.922442 3.922406 22 O 2.260473 1.403494 2.083533 3.321129 2.064842 23 O 1.403492 2.260470 2.083541 2.064851 3.321126 21 22 23 21 H 0.000000 22 O 2.082352 0.000000 23 O 2.082349 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): 1.7437766 0.7851953 0.7609919 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 361.7115004784 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 -0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.560975796137E-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=884645. 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=1.05D-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 0.000161574 0.000000085 0.000078266 2 1 0.000014375 -0.000000184 0.000007167 3 6 0.000169554 -0.000000119 0.000085587 4 1 0.000015661 -0.000000084 0.000007827 5 6 0.000164989 -0.000000163 0.000082227 6 1 0.000014559 -0.000000040 0.000007230 7 6 0.000157237 -0.000000375 0.000075769 8 1 0.000013460 0.000000031 0.000006558 9 6 0.000131597 0.000000624 0.000057110 10 6 0.000140314 -0.000000095 0.000063575 11 1 0.000008973 -0.000000907 0.000006831 12 1 0.000011619 0.000000465 0.000004122 13 1 0.000011492 -0.000000371 0.000006078 14 1 0.000009770 0.000000274 0.000001528 15 6 -0.000095920 0.000000118 -0.000029914 16 6 -0.000230364 0.000000006 -0.000120756 17 6 -0.000231033 0.000000424 -0.000121220 18 1 -0.000004232 0.000000059 -0.000012426 19 1 -0.000024486 0.000001226 -0.000011168 20 1 -0.000024632 -0.000001270 -0.000011195 21 1 -0.000001209 -0.000000025 0.000005358 22 8 -0.000207401 -0.000004209 -0.000094669 23 8 -0.000205897 0.000004530 -0.000093887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231033 RMS 0.000078884 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009503331 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08794 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548846 1.420906 0.625287 2 1 0 1.553005 2.509573 0.608718 3 6 0 0.873294 0.730716 1.555864 4 1 0 0.300700 1.225062 2.337461 5 6 0 0.872280 -0.731147 1.554878 6 1 0 0.297946 -1.225759 2.335028 7 6 0 1.548062 -1.421021 0.624233 8 1 0 1.550766 -2.509668 0.606227 9 6 0 2.350308 0.771651 -0.463399 10 6 0 2.352564 -0.771403 -0.461984 11 1 0 1.975039 1.135692 -1.442493 12 1 0 3.400245 -1.132835 -0.384582 13 1 0 1.983309 -1.138234 -1.442277 14 1 0 3.397293 1.136190 -0.391928 15 6 0 -2.501257 -0.000424 0.344033 16 6 0 -1.174323 -0.672276 -1.395714 17 6 0 -1.174767 0.673181 -1.395373 18 1 0 -2.074704 -0.000558 1.356206 19 1 0 -0.716275 -1.448884 -1.966876 20 1 0 -0.717336 1.450391 -1.966206 21 1 0 -3.595498 -0.000749 0.269460 22 8 0 -1.993249 1.166794 -0.367677 23 8 0 -1.992525 -1.166946 -0.368307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088800 0.000000 3 C 1.341159 2.126834 0.000000 4 H 2.127854 2.491342 1.087720 0.000000 5 C 2.439921 3.443961 1.461864 2.183093 0.000000 6 H 3.390104 4.302095 2.183098 2.450824 1.087720 7 C 2.841928 3.930627 2.439922 3.390106 1.341159 8 H 3.930621 5.019242 3.443961 4.302098 2.126833 9 C 1.499703 2.192145 2.502133 3.500184 2.918289 10 C 2.575721 3.542668 2.918272 4.004111 2.502118 11 H 2.130423 2.504622 3.219937 4.135148 3.699378 12 H 3.311965 4.203103 3.691021 4.751461 3.211459 13 H 3.318551 4.206928 3.703236 4.764741 3.222273 14 H 2.128978 2.507763 3.213857 4.128723 3.694956 15 C 4.301467 4.775686 3.659330 3.650553 3.657985 16 C 3.985161 4.645452 3.856545 4.439840 3.591384 17 C 3.472784 3.850903 3.592724 4.051620 3.855712 18 H 3.960419 4.474345 3.043899 2.847376 3.042687 19 H 4.481716 5.239532 4.437013 5.168321 3.929555 20 H 3.442715 3.592568 3.931033 4.428173 4.436668 21 H 5.349018 5.737935 4.707439 4.578166 4.706041 22 O 3.687409 3.915650 3.479547 3.547304 3.938229 23 O 4.497279 5.200206 3.939096 4.278056 3.477882 6 7 8 9 10 6 H 0.000000 7 C 2.127848 0.000000 8 H 2.491332 1.088800 0.000000 9 C 4.004127 2.575724 3.542658 0.000000 10 C 3.500167 1.499698 2.192150 1.543056 0.000000 11 H 4.760122 3.315184 4.203084 1.109945 2.177369 12 H 4.126642 2.128695 2.509571 2.176155 1.110973 13 H 4.137166 2.130697 2.502857 2.177281 1.109905 14 H 4.756159 3.315354 4.206930 1.110935 2.176069 15 C 3.647060 4.300417 4.773253 4.978527 4.980326 16 C 4.048748 3.471625 3.848362 3.921372 3.649741 17 C 4.437426 3.984756 4.643863 3.647523 3.924296 18 H 2.844060 3.959536 4.472375 4.846441 4.847753 19 H 4.425472 3.441197 3.589651 4.073714 3.484458 20 H 5.166546 4.481898 5.238680 3.482751 4.077173 21 H 4.574509 5.347826 5.735166 6.040388 6.042215 22 O 4.275336 4.496837 5.198548 4.362543 4.759368 23 O 3.543690 3.685843 3.912484 4.756826 4.364060 11 12 13 14 15 11 H 0.000000 12 H 2.880383 0.000000 13 H 2.273942 1.768179 0.000000 14 H 1.768189 2.269039 2.876733 0.000000 15 C 4.951734 6.053178 4.959521 6.051977 0.000000 16 C 3.631724 4.707566 3.192166 5.017750 2.288856 17 C 3.183931 5.021367 3.640998 4.703723 2.288854 18 H 5.052148 5.855550 5.058980 5.855845 1.098381 19 H 3.768048 4.421457 2.767573 5.107300 3.259525 20 H 2.760832 5.111660 3.777429 4.416701 3.259516 21 H 5.937438 7.116869 5.945335 7.115420 1.096779 22 O 4.111387 5.863306 4.720268 5.390683 1.458424 23 O 4.711431 5.392902 4.118432 5.861325 1.458428 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 2.972365 2.972372 0.000000 19 H 1.067312 2.244993 3.871156 0.000000 20 H 2.244998 1.067309 3.871191 2.899276 0.000000 21 H 3.014273 3.014265 1.869179 3.922783 3.922733 22 O 2.260459 1.403469 2.083535 3.321125 2.064867 23 O 1.403466 2.260455 2.083545 2.064879 3.321120 21 22 23 21 H 0.000000 22 O 2.082379 0.000000 23 O 2.082375 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): 1.7412856 0.7782173 0.7549056 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 361.2182907977 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000002 -0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.561425453885E-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=884645. 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= 38 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 0.000135014 0.000000023 0.000065103 2 1 0.000012143 -0.000000230 0.000006068 3 6 0.000140748 -0.000000209 0.000070981 4 1 0.000013158 -0.000000112 0.000006491 5 6 0.000133732 -0.000000208 0.000065786 6 1 0.000011449 -0.000000082 0.000005582 7 6 0.000128340 -0.000000450 0.000061289 8 1 0.000010737 -0.000000004 0.000005133 9 6 0.000107761 0.000000727 0.000046005 10 6 0.000121259 0.000000185 0.000055982 11 1 0.000007097 -0.000001289 0.000006163 12 1 0.000010248 0.000000740 0.000004632 13 1 0.000010972 -0.000000692 0.000004940 14 1 0.000007330 0.000000391 0.000000629 15 6 -0.000077405 0.000000202 -0.000024646 16 6 -0.000193787 0.000000052 -0.000099835 17 6 -0.000194720 0.000000513 -0.000100532 18 1 -0.000003870 0.000000088 -0.000011414 19 1 -0.000021055 0.000001303 -0.000008854 20 1 -0.000021258 -0.000001399 -0.000008875 21 1 0.000000387 -0.000000030 0.000004506 22 8 -0.000170203 -0.000004239 -0.000078137 23 8 -0.000168076 0.000004722 -0.000076996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194720 RMS 0.000065397 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011495841 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34583 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558566 1.420883 0.630069 2 1 0 1.563600 2.509559 0.614123 3 6 0 0.883411 0.730686 1.560922 4 1 0 0.311987 1.224971 2.343409 5 6 0 0.881667 -0.731171 1.559393 6 1 0 0.307316 -1.225736 2.339555 7 6 0 1.557146 -1.421034 0.628526 8 1 0 1.559681 -2.509683 0.610362 9 6 0 2.357905 0.771637 -0.460168 10 6 0 2.361580 -0.771410 -0.457718 11 1 0 1.979381 1.134634 -1.438442 12 1 0 3.409525 -1.131922 -0.379612 13 1 0 1.992987 -1.139138 -1.437940 14 1 0 3.404715 1.137217 -0.391937 15 6 0 -2.506919 -0.000407 0.342559 16 6 0 -1.188003 -0.672255 -1.403270 17 6 0 -1.188543 0.673209 -1.402994 18 1 0 -2.075276 -0.000468 1.352592 19 1 0 -0.732510 -1.448830 -1.976548 20 1 0 -0.733837 1.450400 -1.976055 21 1 0 -3.601513 -0.000807 0.273427 22 8 0 -2.002494 1.166808 -0.371733 23 8 0 -2.001626 -1.166925 -0.372269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088804 0.000000 3 C 1.341154 2.126846 0.000000 4 H 2.127880 2.491411 1.087717 0.000000 5 C 2.439912 3.443965 1.461859 2.183051 0.000000 6 H 3.390068 4.302068 2.183058 2.450715 1.087716 7 C 2.841918 3.930625 2.439915 3.390072 1.341155 8 H 3.930615 5.019244 3.443965 4.302073 2.126844 9 C 1.499693 2.192121 2.502122 3.500191 2.918276 10 C 2.575706 3.542650 2.918251 4.004083 2.502099 11 H 2.130202 2.505258 3.218775 4.134097 3.697731 12 H 3.310940 4.201825 3.690019 4.750214 3.210982 13 H 3.319502 4.208126 3.704130 4.765855 3.222650 14 H 2.129138 2.507027 3.214950 4.129744 3.696530 15 C 4.316352 4.789864 3.676036 3.667585 3.673856 16 C 4.007410 4.665311 3.878844 4.459489 3.614468 17 C 3.498423 3.874949 3.616780 4.073275 3.877343 18 H 3.968259 4.481850 3.054802 2.860497 3.052901 19 H 4.503192 5.258568 4.458160 5.186735 3.952655 20 H 3.471003 3.620643 3.955210 4.449981 4.457409 21 H 5.364216 5.752947 4.723057 4.593783 4.720810 22 O 3.708006 3.935977 3.500544 3.568222 3.956003 23 O 4.514022 5.215394 3.957473 4.295216 3.497796 6 7 8 9 10 6 H 0.000000 7 C 2.127871 0.000000 8 H 2.491394 1.088803 0.000000 9 C 4.004106 2.575709 3.542634 0.000000 10 C 3.500164 1.499684 2.192129 1.543053 0.000000 11 H 4.758194 3.313922 4.201760 1.109985 2.177360 12 H 4.126302 2.128670 2.510019 2.176220 1.110971 13 H 4.137445 2.130658 2.502336 2.177215 1.109919 14 H 4.757991 3.316551 4.208163 1.110908 2.176078 15 C 3.661877 4.314694 4.785961 4.990685 4.993714 16 C 4.068299 3.496385 3.870481 3.943060 3.674703 17 C 4.455363 4.006462 4.662310 3.670953 3.947638 18 H 2.855192 3.966959 4.478836 4.851323 4.853583 19 H 4.445194 3.468387 3.615474 4.096407 3.512711 20 H 5.183646 4.503063 5.256618 3.509629 4.101633 21 H 4.587840 5.362360 5.748557 6.053882 6.056970 22 O 4.290755 4.513146 5.212503 4.379162 4.775901 23 O 3.562114 3.705538 3.930835 4.771924 4.381929 11 12 13 14 15 11 H 0.000000 12 H 2.881616 0.000000 13 H 2.273813 1.768244 0.000000 14 H 1.768264 2.269178 2.875568 0.000000 15 C 4.958545 6.066808 4.971523 6.064741 0.000000 16 C 3.646697 4.732486 3.215257 5.038853 2.288852 17 C 3.201548 5.044605 3.661688 4.726051 2.288849 18 H 5.051590 5.862061 5.063042 5.862423 1.098399 19 H 3.783939 4.450516 2.795415 5.129840 3.259558 20 H 2.783933 5.136581 3.798795 4.442423 3.259544 21 H 5.946940 7.131657 5.960118 7.129168 1.096775 22 O 4.122406 5.879981 4.734771 5.407328 1.458441 23 O 4.720414 5.411268 4.134411 5.876902 1.458447 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972091 2.972102 0.000000 19 H 1.067328 2.244990 3.870910 0.000000 20 H 2.244997 1.067324 3.870964 2.899230 0.000000 21 H 3.014496 3.014484 1.869224 3.923052 3.922975 22 O 2.260447 1.403445 2.083537 3.321122 2.064888 23 O 1.403441 2.260441 2.083552 2.064906 3.321115 21 22 23 21 H 0.000000 22 O 2.082407 0.000000 23 O 2.082401 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): 1.7388664 0.7713432 0.7488859 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 360.7303548270 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000360 -0.000001 0.000166 Rot= 1.000000 0.000004 -0.000025 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.561796706066E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=884645. 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=5.90D-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 0.000112958 -0.000000098 0.000054102 2 1 0.000010463 -0.000000399 0.000005285 3 6 0.000116373 -0.000000476 0.000059052 4 1 0.000011272 -0.000000223 0.000005447 5 6 0.000104445 -0.000000215 0.000050212 6 1 0.000008374 -0.000000097 0.000003884 7 6 0.000101701 -0.000000570 0.000047626 8 1 0.000008083 -0.000000008 0.000003690 9 6 0.000084220 0.000000941 0.000034023 10 6 0.000107227 0.000000696 0.000051002 11 1 0.000004884 -0.000002274 0.000006416 12 1 0.000008938 0.000001472 0.000005807 13 1 0.000011484 -0.000001085 0.000004330 14 1 0.000003968 0.000000456 -0.000000990 15 6 -0.000060165 0.000000364 -0.000019622 16 6 -0.000161674 0.000000139 -0.000081288 17 6 -0.000163083 0.000000673 -0.000082429 18 1 -0.000003448 0.000000144 -0.000010746 19 1 -0.000018103 0.000001395 -0.000006761 20 1 -0.000018403 -0.000001610 -0.000006748 21 1 0.000002097 -0.000000033 0.000003888 22 8 -0.000137460 -0.000004360 -0.000064004 23 8 -0.000134149 0.000005166 -0.000062174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163083 RMS 0.000053551 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014793430 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 11.60368 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001301 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015732 1.352711 0.274218 2 1 0 0.872231 2.428984 0.185030 3 6 0 0.636745 0.698147 1.451595 4 1 0 0.187003 1.251622 2.270665 5 6 0 0.636841 -0.698558 1.451432 6 1 0 0.187027 -1.252262 2.270316 7 6 0 1.016199 -1.352788 0.274054 8 1 0 0.872568 -2.428972 0.184334 9 6 0 2.119366 0.771568 -0.578419 10 6 0 2.119835 -0.771218 -0.578203 11 1 0 2.059622 1.156636 -1.613486 12 1 0 3.091073 -1.137175 -0.182803 13 1 0 2.060937 -1.156638 -1.613177 14 1 0 3.090598 1.138249 -0.183720 15 6 0 -2.365266 -0.000375 0.323562 16 6 0 -0.571868 -0.706367 -0.948798 17 6 0 -0.571969 0.707042 -0.948218 18 1 0 -2.199687 -0.000806 1.408884 19 1 0 -0.271805 -1.406957 -1.706918 20 1 0 -0.272431 1.408172 -1.706100 21 1 0 -3.410818 -0.000387 -0.009148 22 8 0 -1.711409 1.163770 -0.248146 23 8 0 -1.711099 -1.163921 -0.249080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089455 0.000000 3 C 1.399394 2.157646 0.000000 4 H 2.163981 2.491103 1.086037 0.000000 5 C 2.395224 3.382411 1.396706 2.162568 0.000000 6 H 3.384826 4.285965 2.162556 2.503884 1.086044 7 C 2.705499 3.785558 2.395188 3.384815 1.399339 8 H 3.785459 4.857957 3.382372 4.285971 2.157646 9 C 1.510868 2.210255 2.514859 3.475882 2.911949 10 C 2.541011 3.518570 2.911816 3.992965 2.514750 11 H 2.166005 2.502684 3.410208 4.313045 3.854838 12 H 3.273444 4.216165 3.473239 4.489931 2.981000 13 H 3.309311 4.183689 3.855046 4.939187 3.410237 14 H 2.135596 2.592899 2.981500 3.803646 3.473976 15 C 3.642036 4.049983 3.282143 3.445690 3.282103 16 C 2.873333 3.633375 3.032374 3.843767 2.687404 17 C 2.105240 2.516953 2.687038 3.351688 3.032368 18 H 3.668568 4.103459 2.921592 2.829757 2.921397 19 H 3.632962 4.427497 3.902964 4.806216 3.361940 20 H 2.363070 2.434889 3.361812 4.006276 3.903217 21 H 4.637404 4.927886 4.359413 4.439526 4.359390 22 O 2.783139 2.909228 2.935941 3.155328 3.445448 23 O 3.747384 4.446461 3.445572 3.973255 2.936176 6 7 8 9 10 6 H 0.000000 7 C 2.163954 0.000000 8 H 2.491171 1.089428 0.000000 9 C 3.993133 2.540979 3.518488 0.000000 10 C 3.475804 1.510820 2.210269 1.542786 0.000000 11 H 4.938960 3.308889 4.183043 1.105988 2.189077 12 H 3.803225 2.135488 2.593317 2.178078 1.110661 13 H 4.313027 2.166008 2.502420 2.189090 1.105978 14 H 4.490831 3.273829 4.216656 1.110646 2.178087 15 C 3.445471 3.642221 4.049820 4.639115 4.639343 16 C 3.352106 2.105987 2.517489 3.092606 2.717868 17 C 3.843685 2.873870 3.633724 2.717388 3.093214 18 H 2.829242 3.668463 4.102958 4.816653 4.816671 19 H 4.006600 2.363501 2.435352 3.425956 2.719945 20 H 4.806339 3.633796 4.428142 2.719857 3.427073 21 H 4.439328 4.637637 4.927764 5.612746 5.613032 22 O 3.972898 3.747746 4.446546 3.864937 4.304828 23 O 3.155637 2.783432 2.909217 4.304305 3.865048 11 12 13 14 15 11 H 0.000000 12 H 2.893495 0.000000 13 H 2.313274 1.762818 0.000000 14 H 1.762804 2.275424 2.893104 0.000000 15 C 4.966937 5.596459 4.967814 5.596450 0.000000 16 C 3.292010 3.766892 2.752418 4.171524 2.309459 17 C 2.751361 4.171915 3.293580 3.766271 2.309497 18 H 5.349402 5.640651 5.349927 5.641006 1.097881 19 H 3.466452 3.701979 2.348006 4.483744 3.237885 20 H 2.347407 4.484683 3.468644 3.701414 3.237822 21 H 5.817071 6.602804 5.818069 6.602680 1.097213 22 O 4.010596 5.325640 4.634458 4.802507 1.452450 23 O 4.633026 4.802704 4.011119 5.325463 1.452478 16 17 18 19 20 16 C 0.000000 17 C 1.413409 0.000000 18 H 2.950640 2.950669 0.000000 19 H 1.074993 2.265991 3.924565 0.000000 20 H 2.265931 1.075031 3.924623 2.815129 0.000000 21 H 3.072619 3.072681 1.864848 3.835918 3.835773 22 O 2.299321 1.413161 2.083363 3.287721 2.063013 23 O 1.413085 2.299329 2.083363 2.062990 3.287603 21 22 23 21 H 0.000000 22 O 2.073733 0.000000 23 O 2.073746 2.327690 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): 1.9575020 1.0844467 0.9968143 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 382.3019023722 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.012770 0.000004 -0.007455 Rot= 0.999999 -0.000020 0.001652 0.000008 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.737058048742E-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=884645. 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=1.85D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-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 -0.010139548 -0.002745984 -0.011331909 2 1 -0.000009817 -0.000076061 0.000067766 3 6 -0.001378700 -0.005120979 0.003349155 4 1 0.000802106 0.000161215 0.000282089 5 6 -0.001388823 0.005127436 0.003361766 6 1 0.000803199 -0.000161292 0.000282471 7 6 -0.010143410 0.002744148 -0.011344754 8 1 -0.000006935 0.000071411 0.000068685 9 6 0.000691667 0.000111575 0.000143535 10 6 0.000699393 -0.000108527 0.000141920 11 1 0.000225383 -0.000031696 -0.000023162 12 1 -0.000086450 -0.000052590 0.000171515 13 1 0.000220264 0.000032729 -0.000024596 14 1 -0.000088640 0.000052419 0.000177021 15 6 0.000660091 -0.000001258 -0.000317707 16 6 0.010709838 -0.007324323 0.009129344 17 6 0.010711606 0.007325637 0.009128589 18 1 0.000008084 -0.000000123 -0.000017552 19 1 -0.001144148 0.000727632 -0.000905664 20 1 -0.001152557 -0.000730606 -0.000906570 21 1 0.000062465 0.000000107 -0.000045396 22 8 -0.000021113 -0.000485614 -0.000696854 23 8 -0.000033953 0.000484744 -0.000689692 ------------------------------------------------------------------- Cartesian Forces: Max 0.011344754 RMS 0.003938349 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 = 0.000016985 at pt 43 Maximum DWI gradient std dev = 0.027878500 at pt 30 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003791 1.349412 0.261126 2 1 0 0.872423 2.428507 0.186151 3 6 0 0.635195 0.692272 1.455368 4 1 0 0.198109 1.254339 2.275217 5 6 0 0.635284 -0.692680 1.455209 6 1 0 0.198142 -1.254978 2.274878 7 6 0 1.004255 -1.349487 0.260956 8 1 0 0.872786 -2.428511 0.185464 9 6 0 2.120235 0.771699 -0.578230 10 6 0 2.120707 -0.771346 -0.578020 11 1 0 2.062760 1.156110 -1.614013 12 1 0 3.090064 -1.137934 -0.180534 13 1 0 2.064020 -1.156090 -1.613716 14 1 0 3.089573 1.139001 -0.181388 15 6 0 -2.364464 -0.000375 0.323182 16 6 0 -0.559420 -0.714541 -0.937955 17 6 0 -0.559522 0.715212 -0.937378 18 1 0 -2.199577 -0.000805 1.408644 19 1 0 -0.287164 -1.399223 -1.722438 20 1 0 -0.287859 1.400424 -1.721655 21 1 0 -3.410000 -0.000384 -0.009775 22 8 0 -1.711476 1.163356 -0.248750 23 8 0 -1.711174 -1.163508 -0.249681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089645 0.000000 3 C 1.412058 2.163724 0.000000 4 H 2.171341 2.489492 1.085872 0.000000 5 C 2.394111 3.377655 1.384952 2.157410 0.000000 6 H 3.389264 4.287832 2.157405 2.509318 1.085877 7 C 2.698899 3.781034 2.394077 3.389253 1.412011 8 H 3.780951 4.857019 3.377631 4.287849 2.163740 9 C 1.511529 2.210503 2.519359 3.474143 2.912792 10 C 2.539543 3.518697 2.912660 3.992586 2.519263 11 H 2.162158 2.505292 3.416750 4.314242 3.856920 12 H 3.276352 4.215672 3.471629 4.485207 2.983262 13 H 3.304037 4.184347 3.857105 4.941214 3.416772 14 H 2.142564 2.591074 2.983707 3.795890 3.472325 15 C 3.629176 4.049159 3.280176 3.457099 3.280130 16 C 2.853301 3.632154 3.022287 3.843802 2.674888 17 C 2.069436 2.499633 2.674529 3.344462 3.022283 18 H 3.660799 4.102833 2.918642 2.841696 2.918441 19 H 3.627131 4.431576 3.914529 4.822668 3.383423 20 H 2.366936 2.458238 3.383339 4.028957 3.914810 21 H 4.623515 4.927175 4.357754 4.451289 4.357726 22 O 2.768983 2.909688 2.938163 3.166260 3.443200 23 O 3.734531 4.446066 3.443335 3.983272 2.938400 6 7 8 9 10 6 H 0.000000 7 C 2.171320 0.000000 8 H 2.489573 1.089622 0.000000 9 C 3.992754 2.539503 3.518622 0.000000 10 C 3.474072 1.511487 2.210523 1.543045 0.000000 11 H 4.941013 3.303628 4.183738 1.106310 2.189001 12 H 3.795518 2.142491 2.591499 2.178400 1.109971 13 H 4.314213 2.162151 2.505023 2.189010 1.106304 14 H 4.486062 3.276705 4.216144 1.109960 2.178404 15 C 3.456891 3.629358 4.049024 4.639091 4.639323 16 C 3.344887 2.070175 2.500196 3.085266 2.704785 17 C 3.843734 2.853837 3.632531 2.704307 3.085874 18 H 2.841192 3.660693 4.102358 4.817179 4.817200 19 H 4.029250 2.367295 2.458660 3.437685 2.738934 20 H 4.822824 3.627991 4.432262 2.738911 3.438848 21 H 4.451105 4.623745 4.927086 5.612731 5.613021 22 O 3.982924 3.734886 4.446174 3.865742 4.305475 23 O 3.166584 2.769276 2.909714 4.304958 3.865864 11 12 13 14 15 11 H 0.000000 12 H 2.893588 0.000000 13 H 2.312200 1.762699 0.000000 14 H 1.762683 2.276934 2.893227 0.000000 15 C 4.968953 5.594608 4.969781 5.594577 0.000000 16 C 3.291233 3.751224 2.744824 4.162111 2.314882 17 C 2.743827 4.162504 3.292746 3.750601 2.314928 18 H 5.351862 5.639047 5.352346 5.639368 1.097914 19 H 3.473272 3.721748 2.366220 4.496639 3.233653 20 H 2.365731 4.497630 3.475450 3.721265 3.233556 21 H 5.819120 6.601061 5.820067 6.600917 1.097272 22 O 4.013583 5.324976 4.636521 4.801584 1.451816 23 O 4.635149 4.801804 4.014067 5.324790 1.451839 16 17 18 19 20 16 C 0.000000 17 C 1.429753 0.000000 18 H 2.950603 2.950641 0.000000 19 H 1.076256 2.271857 3.926394 0.000000 20 H 2.271785 1.076293 3.926434 2.799647 0.000000 21 H 3.081776 3.081842 1.864681 3.826496 3.826298 22 O 2.308405 1.414934 2.083379 3.281346 2.062119 23 O 1.414860 2.308424 2.083376 2.062130 3.281201 21 22 23 21 H 0.000000 22 O 2.072772 0.000000 23 O 2.072781 2.326864 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): 1.9604941 1.0870660 0.9990033 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 382.4167614365 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000034 0.000000 -0.000186 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112083017743E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=884645. 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=1.00D-06 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 -0.021214861 -0.005906608 -0.022610962 2 1 0.000004403 -0.000134597 0.000151025 3 6 -0.002613946 -0.008984587 0.006244928 4 1 0.001692563 0.000393014 0.000634622 5 6 -0.002617750 0.008984293 0.006247566 6 1 0.001693635 -0.000392748 0.000635445 7 6 -0.021205450 0.005911783 -0.022608723 8 1 0.000004419 0.000134490 0.000150812 9 6 0.001435433 0.000199713 0.000268260 10 6 0.001433255 -0.000197322 0.000263395 11 1 0.000491278 -0.000087446 -0.000079092 12 1 -0.000188480 -0.000131412 0.000376449 13 1 0.000487992 0.000088709 -0.000079623 14 1 -0.000188984 0.000130687 0.000379929 15 6 0.001489016 0.000000905 -0.000688502 16 6 0.021911947 -0.014027912 0.018830533 17 6 0.021917960 0.014020624 0.018832775 18 1 0.000018716 -0.000000024 -0.000032398 19 1 -0.002282266 0.001351748 -0.001988707 20 1 -0.002285183 -0.001353724 -0.001989786 21 1 0.000130576 0.000000305 -0.000096956 22 8 -0.000053632 -0.000991928 -0.001420852 23 8 -0.000060640 0.000992039 -0.001420136 ------------------------------------------------------------------- Cartesian Forces: Max 0.022610962 RMS 0.007941085 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 = 0.000013102 at pt 13 Maximum DWI gradient std dev = 0.010878103 at pt 25 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # 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 0.991477 1.346005 0.248104 2 1 0 0.872480 2.427813 0.187125 3 6 0 0.633712 0.687246 1.458911 4 1 0 0.209853 1.257279 2.279842 5 6 0 0.633799 -0.687654 1.458754 6 1 0 0.209893 -1.257916 2.279508 7 6 0 0.991946 -1.346077 0.247935 8 1 0 0.872840 -2.427817 0.186435 9 6 0 2.121035 0.771803 -0.578072 10 6 0 2.121505 -0.771449 -0.577864 11 1 0 2.066192 1.155477 -1.614587 12 1 0 3.088688 -1.138912 -0.177841 13 1 0 2.067433 -1.155450 -1.614293 14 1 0 3.088195 1.139975 -0.178676 15 6 0 -2.363569 -0.000375 0.322783 16 6 0 -0.546794 -0.722507 -0.927028 17 6 0 -0.546892 0.723174 -0.926450 18 1 0 -2.199441 -0.000805 1.408417 19 1 0 -0.302334 -1.390620 -1.736774 20 1 0 -0.303042 1.391812 -1.735998 21 1 0 -3.409081 -0.000382 -0.010466 22 8 0 -1.711485 1.162917 -0.249361 23 8 0 -1.711185 -1.163069 -0.250291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090040 0.000000 3 C 1.424083 2.168876 0.000000 4 H 2.178708 2.487707 1.085597 0.000000 5 C 2.393612 3.373447 1.374900 2.153295 0.000000 6 H 3.393800 4.289719 2.153290 2.515195 1.085602 7 C 2.692082 3.776270 2.393575 3.393785 1.424034 8 H 3.776190 4.855630 3.373425 4.289736 2.168894 9 C 1.512672 2.210607 2.523605 3.472171 2.913854 10 C 2.538267 3.518600 2.913721 3.992071 2.523510 11 H 2.158919 2.507978 3.423103 4.315430 3.859314 12 H 3.279411 4.215009 3.469974 4.479914 2.984720 13 H 3.299012 4.184829 3.859491 4.943293 3.423121 14 H 2.149609 2.588770 2.985154 3.787206 3.470658 15 C 3.615888 4.048026 3.278308 3.469045 3.278262 16 C 2.833011 3.630453 3.012259 3.843967 2.662136 17 C 2.033242 2.482027 2.661778 3.337399 3.012252 18 H 3.652695 4.102004 2.915942 2.854269 2.915741 19 H 3.619779 4.434185 3.925062 4.838068 3.403220 20 H 2.369501 2.480635 3.403140 4.050695 3.925340 21 H 4.609178 4.926148 4.356153 4.463619 4.356125 22 O 2.754449 2.909872 2.940136 3.177626 3.441312 23 O 3.721321 4.445345 3.441451 3.993751 2.940376 6 7 8 9 10 6 H 0.000000 7 C 2.178685 0.000000 8 H 2.487794 1.090014 0.000000 9 C 3.992241 2.538217 3.518527 0.000000 10 C 3.472101 1.512629 2.210628 1.543252 0.000000 11 H 4.943105 3.298600 4.184228 1.106606 2.188812 12 H 3.786844 2.149541 2.589200 2.178846 1.109274 13 H 4.315395 2.158912 2.507707 2.188820 1.106601 14 H 4.480756 3.279742 4.215477 1.109263 2.178848 15 C 3.468846 3.616075 4.047889 4.638909 4.639139 16 C 3.337830 2.033986 2.482588 3.077669 2.691492 17 C 3.843905 2.833549 3.630826 2.691016 3.078271 18 H 2.853772 3.652592 4.101528 4.817632 4.817653 19 H 4.050988 2.369855 2.481037 3.448388 2.757071 20 H 4.838228 3.620638 4.434864 2.757055 3.449551 21 H 4.463445 4.609414 4.926058 5.612542 5.612830 22 O 3.993408 3.721679 4.445450 3.866424 4.305984 23 O 3.177959 2.754749 2.909897 4.305472 3.866547 11 12 13 14 15 11 H 0.000000 12 H 2.893779 0.000000 13 H 2.310927 1.762562 0.000000 14 H 1.762547 2.278887 2.893428 0.000000 15 C 4.971135 5.592316 4.971946 5.592280 0.000000 16 C 3.290479 3.735157 2.737509 4.152350 2.320383 17 C 2.736536 4.152736 3.291968 3.734534 2.320435 18 H 5.354546 5.637003 5.355016 5.637317 1.097970 19 H 3.479576 3.740675 2.384555 4.508576 3.228506 20 H 2.384085 4.509573 3.481740 3.740209 3.228395 21 H 5.821325 6.598883 5.822254 6.598735 1.097337 22 O 4.016807 5.324020 4.638759 4.800255 1.451141 23 O 4.637406 4.800481 4.017277 5.323833 1.451164 16 17 18 19 20 16 C 0.000000 17 C 1.445681 0.000000 18 H 2.950661 2.950706 0.000000 19 H 1.077879 2.276962 3.927191 0.000000 20 H 2.276882 1.077919 3.927220 2.782432 0.000000 21 H 3.090993 3.091065 1.864526 3.816383 3.816169 22 O 2.317448 1.417074 2.083405 3.273936 2.060630 23 O 1.416995 2.317473 2.083402 2.060649 3.273776 21 22 23 21 H 0.000000 22 O 2.071755 0.000000 23 O 2.071764 2.325987 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): 1.9635186 1.0897844 1.0012243 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 382.5430048741 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= -0.000017 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.173359043636E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=884645. 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=9.70D-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 -0.030339514 -0.008573608 -0.031005852 2 1 -0.000028985 -0.000206274 0.000165498 3 6 -0.003410956 -0.010454766 0.007908969 4 1 0.002462692 0.000605428 0.000906971 5 6 -0.003412747 0.010453906 0.007912285 6 1 0.002464162 -0.000605133 0.000908072 7 6 -0.030326054 0.008582909 -0.031002491 8 1 -0.000030030 0.000206163 0.000164726 9 6 0.001781737 0.000215843 0.000295754 10 6 0.001777874 -0.000213165 0.000290917 11 1 0.000748614 -0.000141247 -0.000125172 12 1 -0.000339646 -0.000228709 0.000609890 13 1 0.000745381 0.000142433 -0.000125466 14 1 -0.000339796 0.000227890 0.000613105 15 6 0.002323263 0.000001450 -0.001007131 16 6 0.030736515 -0.018577722 0.026404064 17 6 0.030742471 0.018564788 0.026406912 18 1 0.000031084 -0.000000061 -0.000045044 19 1 -0.003035693 0.001938731 -0.002579703 20 1 -0.003036994 -0.001940410 -0.002580329 21 1 0.000198548 0.000000412 -0.000147098 22 8 0.000147949 -0.001448373 -0.001984022 23 8 0.000140125 0.001449515 -0.001984853 ------------------------------------------------------------------- Cartesian Forces: Max 0.031005852 RMS 0.010989047 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 = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006639218 at pt 24 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77357 # 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 0.978649 1.342356 0.235236 2 1 0 0.872143 2.426799 0.187731 3 6 0 0.632337 0.683194 1.462050 4 1 0 0.222306 1.260468 2.284467 5 6 0 0.632424 -0.683603 1.461894 6 1 0 0.222354 -1.261104 2.284139 7 6 0 0.979123 -1.342424 0.235067 8 1 0 0.872497 -2.426804 0.187036 9 6 0 2.121707 0.771876 -0.577967 10 6 0 2.122176 -0.771521 -0.577761 11 1 0 2.070089 1.154755 -1.615221 12 1 0 3.086761 -1.140172 -0.174526 13 1 0 2.071316 -1.154724 -1.614927 14 1 0 3.086268 1.141230 -0.175347 15 6 0 -2.362543 -0.000374 0.322353 16 6 0 -0.533926 -0.730027 -0.915916 17 6 0 -0.534022 0.730688 -0.915337 18 1 0 -2.199268 -0.000806 1.408187 19 1 0 -0.316801 -1.381208 -1.749482 20 1 0 -0.317512 1.382394 -1.748707 21 1 0 -3.408035 -0.000380 -0.011228 22 8 0 -1.711387 1.162449 -0.249982 23 8 0 -1.711090 -1.162601 -0.250913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090696 0.000000 3 C 1.435095 2.172914 0.000000 4 H 2.185889 2.485744 1.085238 0.000000 5 C 2.393548 3.369801 1.366797 2.150403 0.000000 6 H 3.398233 4.291595 2.150398 2.521572 1.085243 7 C 2.684780 3.771038 2.393507 3.398214 1.435043 8 H 3.770962 4.853603 3.369781 4.291612 2.172935 9 C 1.514374 2.210537 2.527401 3.469867 2.915033 10 C 2.537143 3.518212 2.914900 3.991345 2.527307 11 H 2.156531 2.510738 3.429153 4.316601 3.862004 12 H 3.282527 4.214148 3.468031 4.473792 2.984978 13 H 3.294303 4.185080 3.862174 4.945428 3.429168 14 H 2.156638 2.585897 2.985405 3.777192 3.468706 15 C 3.601954 4.046293 3.276504 3.481531 3.276459 16 C 2.812082 3.627757 3.002013 3.844010 2.648869 17 C 1.996529 2.463910 2.648512 3.330382 3.002006 18 H 3.644044 4.100774 2.913545 2.867525 2.913345 19 H 3.610415 4.434783 3.934025 4.851993 3.420616 20 H 2.370161 2.501170 3.420534 4.070966 3.934295 21 H 4.594201 4.924501 4.354587 4.476531 4.354560 22 O 2.739360 2.909433 2.941731 3.189390 3.439749 23 O 3.707539 4.444018 3.439891 4.004677 2.941973 6 7 8 9 10 6 H 0.000000 7 C 2.185865 0.000000 8 H 2.485836 1.090668 0.000000 9 C 3.991516 2.537083 3.518141 0.000000 10 C 3.469796 1.514328 2.210559 1.543398 0.000000 11 H 4.945251 3.293885 4.184486 1.106868 2.188510 12 H 3.776835 2.156573 2.586333 2.179454 1.108569 13 H 4.316560 2.156524 2.510464 2.188519 1.106862 14 H 4.474627 3.282840 4.214614 1.108559 2.179456 15 C 3.481341 3.602145 4.046153 4.638474 4.638704 16 C 3.330819 1.997276 2.464463 3.069579 2.677862 17 C 3.843954 2.812620 3.628123 2.677390 3.070176 18 H 2.867036 3.643943 4.100295 4.817953 4.817974 19 H 4.071266 2.370518 2.501560 3.457534 2.773672 20 H 4.852152 3.611268 4.435449 2.773654 3.458691 21 H 4.476367 4.594443 4.924408 5.612096 5.612384 22 O 4.004339 3.707898 4.444117 3.866876 4.306261 23 O 3.189734 2.739665 2.909455 4.305752 3.867001 11 12 13 14 15 11 H 0.000000 12 H 2.894117 0.000000 13 H 2.309480 1.762412 0.000000 14 H 1.762396 2.281402 2.893773 0.000000 15 C 4.973605 5.589359 4.974402 5.589321 0.000000 16 C 3.289731 3.718501 2.730617 4.141962 2.325842 17 C 2.729665 4.142341 3.291199 3.717880 2.325901 18 H 5.357586 5.634291 5.358044 5.634600 1.098042 19 H 3.485166 3.758033 2.402603 4.519012 3.222462 20 H 2.402141 4.520006 3.487315 3.757571 3.222342 21 H 5.823828 6.596072 5.824744 6.595922 1.097420 22 O 4.020385 5.322591 4.641250 4.798283 1.450424 23 O 4.639913 4.798512 4.020845 5.322405 1.450446 16 17 18 19 20 16 C 0.000000 17 C 1.460715 0.000000 18 H 2.950692 2.950744 0.000000 19 H 1.079820 2.281028 3.926840 0.000000 20 H 2.280943 1.079862 3.926860 2.763602 0.000000 21 H 3.100218 3.100294 1.864365 3.805778 3.805552 22 O 2.326231 1.419613 2.083438 3.265511 2.058504 23 O 1.419529 2.326261 2.083435 2.058529 3.265339 21 22 23 21 H 0.000000 22 O 2.070698 0.000000 23 O 2.070707 2.325050 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): 1.9668307 1.0927007 1.0035502 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 382.6926295859 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000006 0.000000 -0.000112 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.250554761893E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=884645. 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=7.06D-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 -0.037047631 -0.010706688 -0.036085670 2 1 -0.000137412 -0.000308442 0.000092755 3 6 -0.003728999 -0.009910132 0.008209016 4 1 0.003054840 0.000771295 0.001065151 5 6 -0.003728925 0.009909595 0.008213528 6 1 0.003056655 -0.000770948 0.001066419 7 6 -0.037035329 0.010719543 -0.036084906 8 1 -0.000139024 0.000308410 0.000091672 9 6 0.001675485 0.000168421 0.000206852 10 6 0.001670856 -0.000165392 0.000202180 11 1 0.000991012 -0.000179716 -0.000156330 12 1 -0.000536782 -0.000332684 0.000872520 13 1 0.000987721 0.000180870 -0.000156423 14 1 -0.000536733 0.000331792 0.000875661 15 6 0.003112207 0.000001664 -0.001268981 16 6 0.036741042 -0.020597812 0.031585725 17 6 0.036743212 0.020579398 0.031585628 18 1 0.000045540 -0.000000065 -0.000055229 19 1 -0.003345615 0.002414706 -0.002668430 20 1 -0.003345604 -0.002416331 -0.002668345 21 1 0.000263885 0.000000500 -0.000190153 22 8 0.000624480 -0.001817386 -0.002365600 23 8 0.000615117 0.001819400 -0.002367042 ------------------------------------------------------------------- Cartesian Forces: Max 0.037047631 RMS 0.012960873 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 = 0.000015455 at pt 45 Maximum DWI gradient std dev = 0.004609339 at pt 35 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03140 # 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 0.965334 1.338464 0.222552 2 1 0 0.871277 2.425433 0.187841 3 6 0 0.631073 0.680016 1.464751 4 1 0 0.235434 1.263872 2.289002 5 6 0 0.631161 -0.680425 1.464597 6 1 0 0.235490 -1.264507 2.288679 7 6 0 0.965812 -1.338528 0.222383 8 1 0 0.871624 -2.425437 0.187142 9 6 0 2.122206 0.771919 -0.577918 10 6 0 2.122672 -0.771563 -0.577714 11 1 0 2.074497 1.153997 -1.615884 12 1 0 3.084195 -1.141702 -0.170484 13 1 0 2.075710 -1.153961 -1.615590 14 1 0 3.083703 1.142757 -0.171292 15 6 0 -2.361373 -0.000374 0.321890 16 6 0 -0.520865 -0.737044 -0.904630 17 6 0 -0.520961 0.737697 -0.904052 18 1 0 -2.199053 -0.000806 1.407948 19 1 0 -0.330183 -1.371132 -1.760313 20 1 0 -0.330893 1.372311 -1.759536 21 1 0 -3.406851 -0.000378 -0.012065 22 8 0 -1.711150 1.161951 -0.250612 23 8 0 -1.710855 -1.162102 -0.251543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 C 1.445110 2.175931 0.000000 4 H 2.192837 2.483626 1.084808 0.000000 5 C 2.393797 3.366618 1.360442 2.148612 0.000000 6 H 3.402501 4.293414 2.148608 2.528379 1.084813 7 C 2.676992 3.765306 2.393752 3.402477 1.445055 8 H 3.765234 4.850870 3.366599 4.293432 2.175955 9 C 1.516601 2.210275 2.530695 3.467154 2.916228 10 C 2.536153 3.517506 2.916095 3.990329 2.530602 11 H 2.155021 2.513506 3.434886 4.317680 3.864930 12 H 3.285616 4.213058 3.465611 4.466688 2.983897 13 H 3.289967 4.185103 3.865094 4.947562 3.434896 14 H 2.163539 2.582453 2.984319 3.765681 3.466279 15 C 3.587386 4.043827 3.274721 3.494461 3.274677 16 C 2.790530 3.623922 2.991485 3.843818 2.635072 17 C 1.959396 2.445202 2.634717 3.323340 2.991480 18 H 3.634853 4.099051 2.911418 2.881387 2.911219 19 H 3.598892 4.433138 3.941098 4.864167 3.435302 20 H 2.368549 2.519238 3.435211 4.089394 3.941359 21 H 4.578596 4.922083 4.353016 4.489931 4.352991 22 O 2.723712 2.908188 2.942913 3.201439 3.438416 23 O 3.693181 4.441945 3.438560 4.015938 2.943159 6 7 8 9 10 6 H 0.000000 7 C 2.192813 0.000000 8 H 2.483723 1.091552 0.000000 9 C 3.990502 2.536082 3.517437 0.000000 10 C 3.467082 1.516552 2.210300 1.543482 0.000000 11 H 4.947395 3.289542 4.184514 1.107083 2.188127 12 H 3.765327 2.163477 2.582894 2.180223 1.107865 13 H 4.317633 2.155014 2.513229 2.188136 1.107078 14 H 4.467516 3.285912 4.213523 1.107855 2.180225 15 C 3.494280 3.587578 4.043681 4.637733 4.637961 16 C 3.323780 1.960140 2.445744 3.060969 2.663898 17 C 3.843770 2.791068 3.624281 2.663431 3.061562 18 H 2.880907 3.634754 4.098568 4.818095 4.818115 19 H 4.089705 2.368913 2.519619 3.464813 2.788283 20 H 4.864324 3.599735 4.433790 2.788258 3.465960 21 H 4.489776 4.578842 4.921986 5.611337 5.611623 22 O 4.015607 3.693540 4.442038 3.867023 4.306235 23 O 3.201792 2.724019 2.908206 4.305730 3.867149 11 12 13 14 15 11 H 0.000000 12 H 2.894634 0.000000 13 H 2.307959 1.762250 0.000000 14 H 1.762234 2.284459 2.894298 0.000000 15 C 4.976392 5.585631 4.977178 5.585591 0.000000 16 C 3.289045 3.701239 2.724240 4.130901 2.331203 17 C 2.723309 4.131273 3.290495 3.700624 2.331265 18 H 5.361003 5.630790 5.361450 5.631096 1.098122 19 H 3.489931 3.773350 2.420006 4.527608 3.215630 20 H 2.419544 4.528595 3.492064 3.772887 3.215502 21 H 5.826662 6.592526 5.827566 6.592374 1.097520 22 O 4.024320 5.320580 4.644020 4.795547 1.449671 23 O 4.642697 4.795779 4.024769 5.320395 1.449693 16 17 18 19 20 16 C 0.000000 17 C 1.474740 0.000000 18 H 2.950658 2.950715 0.000000 19 H 1.081952 2.284018 3.925346 0.000000 20 H 2.283929 1.081996 3.925358 2.743443 0.000000 21 H 3.109384 3.109462 1.864193 3.794894 3.794661 22 O 2.334673 1.422506 2.083476 3.256190 2.055776 23 O 1.422419 2.334706 2.083472 2.055805 3.256008 21 22 23 21 H 0.000000 22 O 2.069617 0.000000 23 O 2.069626 2.324053 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): 1.9705130 1.0958457 1.0060077 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 382.8703150760 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.337502554373E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=884645. 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=9.24D-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 -0.041701993 -0.012336614 -0.038689945 2 1 -0.000300517 -0.000422349 -0.000040863 3 6 -0.003723605 -0.008408079 0.007605919 4 1 0.003491807 0.000890940 0.001127244 5 6 -0.003721770 0.008408200 0.007611275 6 1 0.003493897 -0.000890531 0.001128594 7 6 -0.041694694 0.012353055 -0.038694007 8 1 -0.000302446 0.000422427 -0.000042128 9 6 0.001223506 0.000089363 0.000057722 10 6 0.001218308 -0.000085937 0.000053144 11 1 0.001210395 -0.000197719 -0.000171302 12 1 -0.000758046 -0.000428972 0.001146147 13 1 0.001207066 0.000198899 -0.000171222 14 1 -0.000757796 0.000428001 0.001149253 15 6 0.003836238 0.000001700 -0.001477566 16 6 0.040446709 -0.020826353 0.034879456 17 6 0.040442541 0.020802281 0.034874196 18 1 0.000062020 -0.000000042 -0.000063540 19 1 -0.003307977 0.002753883 -0.002428729 20 1 -0.003306844 -0.002755410 -0.002428221 21 1 0.000324502 0.000000554 -0.000225992 22 8 0.001314841 -0.002103479 -0.002598962 23 8 0.001303860 0.002106182 -0.002600476 ------------------------------------------------------------------- Cartesian Forces: Max 0.041701993 RMS 0.014123227 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 = 0.000011427 at pt 45 Maximum DWI gradient std dev = 0.003373377 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28924 # 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 0.951582 1.334353 0.210067 2 1 0 0.869781 2.423709 0.187377 3 6 0 0.629918 0.677570 1.467012 4 1 0 0.249215 1.267454 2.293363 5 6 0 0.630006 -0.677979 1.466859 6 1 0 0.249279 -1.268087 2.293045 7 6 0 0.952061 -1.334411 0.209896 8 1 0 0.870120 -2.423713 0.186673 9 6 0 2.122491 0.771933 -0.577923 10 6 0 2.122956 -0.771575 -0.577720 11 1 0 2.079427 1.153254 -1.616541 12 1 0 3.080928 -1.143480 -0.165645 13 1 0 2.080628 -1.153213 -1.616247 14 1 0 3.080437 1.144531 -0.166442 15 6 0 -2.360053 -0.000373 0.321395 16 6 0 -0.507673 -0.743536 -0.893192 17 6 0 -0.507772 0.744181 -0.892616 18 1 0 -2.198783 -0.000806 1.407696 19 1 0 -0.342186 -1.360559 -1.769176 20 1 0 -0.342890 1.361733 -1.768397 21 1 0 -3.405516 -0.000376 -0.012976 22 8 0 -1.710743 1.161422 -0.251246 23 8 0 -1.710452 -1.161573 -0.252178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092659 0.000000 3 C 1.454215 2.178073 0.000000 4 H 2.199526 2.481372 1.084322 0.000000 5 C 2.394247 3.363783 1.355549 2.147747 0.000000 6 H 3.406570 4.295139 2.147743 2.535541 1.084327 7 C 2.668764 3.759088 2.394197 3.406541 1.454159 8 H 3.759022 4.847423 3.363766 4.295158 2.178100 9 C 1.519301 2.209826 2.533463 3.463956 2.917343 10 C 2.535284 3.516485 2.917210 3.988943 2.533370 11 H 2.154375 2.516231 3.440298 4.318572 3.868022 12 H 3.288606 4.211726 3.462548 4.458466 2.981405 13 H 3.286055 4.184924 3.868179 4.949621 3.440304 14 H 2.170211 2.578466 2.981822 3.752541 3.463210 15 C 3.572227 4.040540 3.272915 3.507752 3.272872 16 C 2.768434 3.618902 2.980640 3.843318 2.620773 17 C 1.921959 2.425872 2.620424 3.316219 2.980638 18 H 3.625157 4.096772 2.909513 2.895788 2.909315 19 H 3.585218 4.429181 3.946120 4.874467 3.447172 20 H 2.364472 2.534446 3.447072 4.105773 3.946370 21 H 4.562406 4.918790 4.351403 4.503738 4.351379 22 O 2.707524 2.906005 2.943674 3.213676 3.437207 23 O 3.678279 4.439038 3.437352 4.027436 2.943925 6 7 8 9 10 6 H 0.000000 7 C 2.199502 0.000000 8 H 2.481476 1.092627 0.000000 9 C 3.989118 2.535202 3.516418 0.000000 10 C 3.463883 1.519250 2.209854 1.543508 0.000000 11 H 4.949465 3.285621 4.184340 1.107243 2.187696 12 H 3.752189 2.170152 2.578914 2.181142 1.107171 13 H 4.318518 2.154367 2.515953 2.187706 1.107238 14 H 4.459289 3.288885 4.212191 1.107161 2.181142 15 C 3.507580 3.572420 4.040388 4.636640 4.636866 16 C 3.316661 1.922696 2.426399 3.051852 2.649626 17 C 3.843278 2.768969 3.619254 2.649167 3.052443 18 H 2.895316 3.625058 4.096284 4.818010 4.818028 19 H 4.106096 2.364844 2.534823 3.470048 2.800606 20 H 4.874621 3.586047 4.429818 2.800570 3.471183 21 H 4.503594 4.562652 4.918687 5.610213 5.610498 22 O 4.027111 3.678636 4.439124 3.866795 4.305847 23 O 3.214040 2.707833 2.906017 4.305346 3.866923 11 12 13 14 15 11 H 0.000000 12 H 2.895356 0.000000 13 H 2.306468 1.762083 0.000000 14 H 1.762068 2.288011 2.895027 0.000000 15 C 4.979501 5.581054 4.980275 5.581014 0.000000 16 C 3.288485 3.683386 2.718445 4.119162 2.336412 17 C 2.717537 4.119528 3.289918 3.682778 2.336477 18 H 5.364788 5.626407 5.365225 5.626711 1.098207 19 H 3.493818 3.786309 2.436474 4.534157 3.208173 20 H 2.436010 4.535133 3.495932 3.785842 3.208038 21 H 5.829827 6.588167 5.830719 6.588015 1.097633 22 O 4.028584 5.317895 4.647070 4.791960 1.448892 23 O 4.645761 4.792195 4.029025 5.317713 1.448914 16 17 18 19 20 16 C 0.000000 17 C 1.487717 0.000000 18 H 2.950523 2.950587 0.000000 19 H 1.084182 2.285980 3.922805 0.000000 20 H 2.285890 1.084227 3.922808 2.722292 0.000000 21 H 3.118423 3.118501 1.864005 3.783956 3.783718 22 O 2.342721 1.425688 2.083518 3.246144 2.052534 23 O 1.425599 2.342754 2.083513 2.052567 3.245954 21 22 23 21 H 0.000000 22 O 2.068527 0.000000 23 O 2.068536 2.322995 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): 1.9746094 1.0992369 1.0086148 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 383.0789188852 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.429814776906E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=884645. 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=3.28D-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=2.54D-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 -0.044686033 -0.013474946 -0.039614562 2 1 -0.000492620 -0.000529487 -0.000205040 3 6 -0.003535327 -0.006707107 0.006536496 4 1 0.003806792 0.000969867 0.001117593 5 6 -0.003531997 0.006708022 0.006542189 6 1 0.003809101 -0.000969404 0.001118949 7 6 -0.044686655 0.013495164 -0.039625066 8 1 -0.000494724 0.000529733 -0.000206420 9 6 0.000537881 0.000002056 -0.000098808 10 6 0.000532003 0.000001811 -0.000103399 11 1 0.001399152 -0.000194725 -0.000169685 12 1 -0.000984652 -0.000508206 0.001413229 13 1 0.001395842 0.000195985 -0.000169474 14 1 -0.000984158 0.000507139 0.001416278 15 6 0.004485710 0.000001656 -0.001636525 16 6 0.042381105 -0.019993072 0.036749310 17 6 0.042369058 0.019963190 0.036737457 18 1 0.000080513 0.000000007 -0.000070268 19 1 -0.003034398 0.002960044 -0.002017955 20 1 -0.003032442 -0.002961498 -0.002017390 21 1 0.000380030 0.000000581 -0.000255770 22 8 0.002149023 -0.002318983 -0.002719914 23 8 0.002136797 0.002322175 -0.002721227 ------------------------------------------------------------------- Cartesian Forces: Max 0.044686655 RMS 0.014711986 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542370 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54708 # 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 0.937449 1.330059 0.197788 2 1 0 0.867590 2.421653 0.186301 3 6 0 0.628867 0.675704 1.468848 4 1 0 0.263649 1.271178 2.297485 5 6 0 0.628956 -0.676112 1.468697 6 1 0 0.263721 -1.271809 2.297172 7 6 0 0.937927 -1.330109 0.197613 8 1 0 0.867921 -2.421655 0.185592 9 6 0 2.122532 0.771920 -0.577974 10 6 0 2.122995 -0.771561 -0.577772 11 1 0 2.084876 1.152575 -1.617152 12 1 0 3.076916 -1.145470 -0.159965 13 1 0 2.086065 -1.152530 -1.616857 14 1 0 3.076427 1.146517 -0.160750 15 6 0 -2.358573 -0.000373 0.320869 16 6 0 -0.494416 -0.749515 -0.881629 17 6 0 -0.494521 0.750149 -0.881058 18 1 0 -2.198449 -0.000806 1.407428 19 1 0 -0.352617 -1.349655 -1.776114 20 1 0 -0.353313 1.350824 -1.775333 21 1 0 -3.404018 -0.000374 -0.013967 22 8 0 -1.710141 1.160864 -0.251883 23 8 0 -1.709853 -1.161014 -0.252815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093888 0.000000 3 C 1.462531 2.179508 0.000000 4 H 2.205947 2.478999 1.083796 0.000000 5 C 2.394806 3.361195 1.351816 2.147621 0.000000 6 H 3.410431 4.296754 2.147617 2.542987 1.083800 7 C 2.660168 3.752439 2.394753 3.410397 1.462474 8 H 3.752378 4.843308 3.361179 4.296773 2.179538 9 C 1.522415 2.209211 2.535699 3.460198 2.918291 10 C 2.534525 3.515176 2.918158 3.987111 2.535606 11 H 2.154553 2.518886 3.445397 4.319180 3.871210 12 H 3.291435 4.210153 3.458706 4.449013 2.977472 13 H 3.282605 4.184595 3.871361 4.951528 3.445400 14 H 2.176572 2.573981 2.977886 3.737671 3.459363 15 C 3.556538 4.036391 3.271045 3.521349 3.271004 16 C 2.745907 3.612733 2.969470 3.842477 2.606029 17 C 1.884341 2.405935 2.605686 3.308992 2.969473 18 H 3.615008 4.093904 2.907774 2.910682 2.907578 19 H 3.569513 4.422979 3.949071 4.882904 3.456290 20 H 2.357902 2.546623 3.456179 4.120052 3.949310 21 H 4.545682 4.914566 4.349710 4.517901 4.349689 22 O 2.690830 2.902808 2.944020 3.226034 3.436023 23 O 3.662880 4.435261 3.436170 4.039096 2.944276 6 7 8 9 10 6 H 0.000000 7 C 2.205924 0.000000 8 H 2.479108 1.093855 0.000000 9 C 3.987289 2.534433 3.515110 0.000000 10 C 3.460123 1.522362 2.209241 1.543480 0.000000 11 H 4.951382 3.282162 4.184016 1.107343 2.187250 12 H 3.737318 2.176517 2.574435 2.182192 1.106497 13 H 4.319119 2.154543 2.518606 2.187261 1.107338 14 H 4.449831 3.291700 4.210618 1.106487 2.182192 15 C 3.521187 3.556727 4.036233 4.635155 4.635380 16 C 3.309432 1.885062 2.406445 3.042267 2.635082 17 C 3.842446 2.746436 3.613078 2.634635 3.042856 18 H 2.910219 3.614907 4.093412 4.817655 4.817672 19 H 4.120387 2.358279 2.546995 3.473180 2.810493 20 H 4.883056 3.570324 4.423600 2.810446 3.474301 21 H 4.517768 4.545926 4.914457 5.608680 5.608964 22 O 4.038777 3.663231 4.435339 3.866135 4.305044 23 O 3.226408 2.691136 2.902815 4.304548 3.866264 11 12 13 14 15 11 H 0.000000 12 H 2.896299 0.000000 13 H 2.305105 1.761922 0.000000 14 H 1.761907 2.291988 2.895976 0.000000 15 C 4.982917 5.575571 4.983679 5.575531 0.000000 16 C 3.288114 3.664968 2.713276 4.106766 2.341431 17 C 2.712392 4.107129 3.289530 3.664372 2.341496 18 H 5.368915 5.621071 5.369341 5.621374 1.098294 19 H 3.496827 3.796751 2.451814 4.538570 3.200275 20 H 2.451344 4.539533 3.498922 3.796279 3.200135 21 H 5.833305 6.582937 5.834186 6.582786 1.097756 22 O 4.033136 5.314465 4.650390 4.787457 1.448096 23 O 4.649094 4.787694 4.033568 5.314287 1.448116 16 17 18 19 20 16 C 0.000000 17 C 1.499664 0.000000 18 H 2.950266 2.950334 0.000000 19 H 1.086452 2.287016 3.919365 0.000000 20 H 2.286928 1.086498 3.919361 2.700479 0.000000 21 H 3.127272 3.127348 1.863803 3.773164 3.772922 22 O 2.350344 1.429084 2.083563 3.235561 2.048894 23 O 1.428994 2.350376 2.083558 2.048930 3.235365 21 22 23 21 H 0.000000 22 O 2.067437 0.000000 23 O 2.067445 2.321878 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): 1.9791298 1.1028826 1.0113825 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 383.3197401451 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.524364944810E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=884645. 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=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046262122 -0.014132566 -0.039353367 2 1 -0.000693123 -0.000617378 -0.000375650 3 6 -0.003247749 -0.005162627 0.005274738 4 1 0.004025015 0.001014001 0.001056167 5 6 -0.003243308 0.005164374 0.005280230 6 1 0.004027503 -0.001013497 0.001057449 7 6 -0.046272912 0.014156820 -0.039371526 8 1 -0.000695335 0.000617854 -0.000377124 9 6 -0.000293185 -0.000080160 -0.000230313 10 6 -0.000300023 0.000084514 -0.000235043 11 1 0.001552260 -0.000173045 -0.000152190 12 1 -0.001203442 -0.000565594 0.001660699 13 1 0.001549040 0.000174424 -0.000151886 14 1 -0.001202637 0.000564410 0.001663634 15 6 0.005057291 0.000001550 -0.001750363 16 6 0.042902562 -0.018563556 0.037489952 17 6 0.042881678 0.018527848 0.037470602 18 1 0.000100935 0.000000069 -0.000075706 19 1 -0.002617388 0.003049207 -0.001544452 20 1 -0.002614969 -0.003050671 -0.001544173 21 1 0.000430496 0.000000580 -0.000280622 22 8 0.003066218 -0.002472113 -0.002755079 23 8 0.003053194 0.002475556 -0.002755979 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272912 RMS 0.014867742 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002016752 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80492 # 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 0.922995 1.325623 0.185715 2 1 0 0.864664 2.419306 0.184610 3 6 0 0.627913 0.674281 1.470283 4 1 0 0.278764 1.275019 2.301320 5 6 0 0.628004 -0.674689 1.470134 6 1 0 0.278846 -1.275649 2.301011 7 6 0 0.923467 -1.325665 0.185533 8 1 0 0.864986 -2.419306 0.183895 9 6 0 2.122301 0.771882 -0.578059 10 6 0 2.122762 -0.771522 -0.577859 11 1 0 2.090833 1.152005 -1.617677 12 1 0 3.072121 -1.147635 -0.153407 13 1 0 2.092010 -1.151954 -1.617380 14 1 0 3.071637 1.148677 -0.154182 15 6 0 -2.356926 -0.000372 0.320314 16 6 0 -0.481160 -0.755005 -0.869969 17 6 0 -0.481272 0.755628 -0.869405 18 1 0 -2.198034 -0.000805 1.407142 19 1 0 -0.361380 -1.338554 -1.781259 20 1 0 -0.362067 1.339717 -1.780478 21 1 0 -3.402340 -0.000372 -0.015044 22 8 0 -1.709319 1.160277 -0.252521 23 8 0 -1.709034 -1.160425 -0.253453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095238 0.000000 3 C 1.470182 2.180394 0.000000 4 H 2.212098 2.476516 1.083242 0.000000 5 C 2.395412 3.358778 1.348970 2.148068 0.000000 6 H 3.414091 4.298259 2.148065 2.550668 1.083245 7 C 2.651289 3.745433 2.395354 3.414053 1.470126 8 H 3.745379 4.838612 3.358762 4.298277 2.180427 9 C 1.525882 2.208465 2.537405 3.455806 2.919005 10 C 2.533872 3.513624 2.918871 3.984762 2.537312 11 H 2.155507 2.521464 3.450196 4.319405 3.874436 12 H 3.294048 4.208348 3.453969 4.438218 2.972082 13 H 3.279655 4.184190 3.874582 4.953208 3.450195 14 H 2.182545 2.569048 2.972494 3.720966 3.454621 15 C 3.540376 4.031365 3.269075 3.535232 3.269036 16 C 2.723074 3.605500 2.957986 3.841296 2.590903 17 C 1.846656 2.385438 2.590570 3.301654 2.957997 18 H 3.604458 4.090433 2.906150 2.926057 2.905956 19 H 3.551963 4.414672 3.950029 4.889580 3.462825 20 H 2.348935 2.555768 3.462703 4.132302 3.950259 21 H 4.528475 4.909381 4.347907 4.532404 4.347888 22 O 2.673662 2.898556 2.943960 3.238478 3.434781 23 O 3.647037 4.430609 3.434929 4.050876 2.944222 6 7 8 9 10 6 H 0.000000 7 C 2.212078 0.000000 8 H 2.476630 1.095204 0.000000 9 C 3.984941 2.533768 3.513559 0.000000 10 C 3.455729 1.525827 2.208497 1.543405 0.000000 11 H 4.953072 3.279201 4.183614 1.107380 2.186824 12 H 3.720610 2.182496 2.569507 2.183354 1.105850 13 H 4.319335 2.155496 2.521182 2.186837 1.107375 14 H 4.439032 3.294299 4.208813 1.105841 2.183353 15 C 3.535080 3.540558 4.031200 4.633242 4.633464 16 C 3.302089 1.847353 2.385924 3.032261 2.620307 17 C 3.841276 2.723595 3.605836 2.619874 3.032850 18 H 2.925605 3.604352 4.089935 4.816987 4.817002 19 H 4.132648 2.349312 2.556135 3.474234 2.817917 20 H 4.889730 3.552754 4.415277 2.817859 3.475341 21 H 4.532281 4.528713 4.909266 5.606694 5.606976 22 O 4.050563 3.647378 4.430679 3.864989 4.303782 23 O 3.238863 2.673962 2.898557 4.303291 3.865119 11 12 13 14 15 11 H 0.000000 12 H 2.897474 0.000000 13 H 2.303959 1.761776 0.000000 14 H 1.761762 2.296312 2.897158 0.000000 15 C 4.986616 5.569127 4.987367 5.569089 0.000000 16 C 3.287993 3.646015 2.708762 4.093741 2.346219 17 C 2.707905 4.094101 3.289394 3.645434 2.346284 18 H 5.373349 5.614719 5.373765 5.615022 1.098381 19 H 3.498998 3.804640 2.465927 4.540848 3.192106 20 H 2.465453 4.541798 3.501074 3.804163 3.191963 21 H 5.837067 6.576777 5.837936 6.576629 1.097886 22 O 4.037930 5.310222 4.653961 4.781981 1.447287 23 O 4.652680 4.782219 4.038354 5.310049 1.447306 16 17 18 19 20 16 C 0.000000 17 C 1.510633 0.000000 18 H 2.949866 2.949937 0.000000 19 H 1.088727 2.287236 3.915197 0.000000 20 H 2.287153 1.088771 3.915188 2.678271 0.000000 21 H 3.135867 3.135938 1.863589 3.762670 3.762426 22 O 2.357525 1.432616 2.083611 3.224614 2.044979 23 O 1.432527 2.357553 2.083606 2.045016 3.224412 21 22 23 21 H 0.000000 22 O 2.066354 0.000000 23 O 2.066361 2.320702 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): 1.9840603 1.1067872 1.0143182 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 383.5931371199 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000130 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.618725559604E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9983 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=884645. 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=7.82D-09 Max=5.56D-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 -0.046580857 -0.014316353 -0.038167368 2 1 -0.000886301 -0.000677991 -0.000535250 3 6 -0.002902763 -0.003886341 0.003974196 4 1 0.004162223 0.001028392 0.000958229 5 6 -0.002897661 0.003888924 0.003978921 6 1 0.004164852 -0.001027873 0.000959359 7 6 -0.046603488 0.014344861 -0.038194032 8 1 -0.000888600 0.000678757 -0.000536817 9 6 -0.001202608 -0.000150300 -0.000319025 10 6 -0.001210783 0.000155195 -0.000324025 11 1 0.001666409 -0.000136093 -0.000120240 12 1 -0.001404947 -0.000599035 0.001878919 13 1 0.001663352 0.000137624 -0.000119886 14 1 -0.001403749 0.000597710 0.001881666 15 6 0.005549702 0.000001389 -0.001823489 16 6 0.042222773 -0.016794602 0.037258382 17 6 0.042192576 0.016753228 0.037231009 18 1 0.000123071 0.000000143 -0.000080055 19 1 -0.002127736 0.003040412 -0.001077187 20 1 -0.002125214 -0.003042014 -0.001077471 21 1 0.000475826 0.000000551 -0.000301274 22 8 0.004013625 -0.002566145 -0.002722119 23 8 0.004000297 0.002569562 -0.002722444 ------------------------------------------------------------------- Cartesian Forces: Max 0.046603488 RMS 0.014662033 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= -0.0010578882 Current lowest Hessian eigenvalue = 0.0005781987 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685410 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06277 # 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 0.908268 1.321093 0.173851 2 1 0 0.860967 2.416723 0.182313 3 6 0 0.627053 0.673192 1.471344 4 1 0 0.294632 1.278964 2.304834 5 6 0 0.627145 -0.673598 1.471196 6 1 0 0.294724 -1.279592 2.304529 7 6 0 0.908731 -1.321126 0.173659 8 1 0 0.861280 -2.416719 0.181592 9 6 0 2.121768 0.771825 -0.578166 10 6 0 2.122226 -0.771463 -0.577968 11 1 0 2.097292 1.151585 -1.618074 12 1 0 3.066496 -1.149935 -0.145924 13 1 0 2.098458 -1.151528 -1.617776 14 1 0 3.066017 1.150972 -0.146689 15 6 0 -2.355094 -0.000372 0.319728 16 6 0 -0.467964 -0.760034 -0.858241 17 6 0 -0.468087 0.760643 -0.857687 18 1 0 -2.197523 -0.000805 1.406834 19 1 0 -0.368456 -1.327341 -1.784800 20 1 0 -0.369134 1.328498 -1.784021 21 1 0 -3.400460 -0.000370 -0.016218 22 8 0 -1.708252 1.159659 -0.253160 23 8 0 -1.707970 -1.159807 -0.254092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096683 0.000000 3 C 1.477277 2.180875 0.000000 4 H 2.217974 2.473929 1.082667 0.000000 5 C 2.396024 3.356483 1.346790 2.148957 0.000000 6 H 3.417570 4.299671 2.148954 2.558555 1.082670 7 C 2.642219 3.738164 2.395962 3.417527 1.477222 8 H 3.738116 4.833442 3.356467 4.299688 2.180910 9 C 1.529643 2.207632 2.538581 3.450696 2.919423 10 C 2.533321 3.511884 2.919289 3.981820 2.538487 11 H 2.157199 2.523979 3.454702 4.319145 3.877657 12 H 3.296390 4.206322 3.448221 4.425945 2.965200 13 H 3.277245 4.183793 3.877796 4.954589 3.454697 14 H 2.188052 2.563712 2.965612 3.702286 3.448870 15 C 3.523788 4.025454 3.266973 3.549422 3.266935 16 C 2.700059 3.597304 2.946212 3.839806 2.575464 17 C 1.809014 2.364442 2.575144 3.294228 2.946232 18 H 3.593549 4.086349 2.904593 2.941946 2.904401 19 H 3.532781 4.404433 3.949132 4.894652 3.467004 20 H 2.337750 2.562001 3.466874 4.142676 3.949354 21 H 4.510823 4.903214 4.345962 4.547271 4.345945 22 O 2.656045 2.893222 2.943504 3.251017 3.433412 23 O 3.630799 4.425093 3.433562 4.062772 2.943770 6 7 8 9 10 6 H 0.000000 7 C 2.217958 0.000000 8 H 2.474047 1.096649 0.000000 9 C 3.982001 2.533208 3.511819 0.000000 10 C 3.450616 1.529589 2.207665 1.543287 0.000000 11 H 4.954462 3.276780 4.183219 1.107351 2.186449 12 H 3.701926 2.188011 2.564174 2.184606 1.105237 13 H 4.319067 2.157187 2.523697 2.186463 1.107347 14 H 4.426757 3.296630 4.206786 1.105229 2.184604 15 C 3.549279 3.523959 4.025280 4.630853 4.631073 16 C 3.294655 1.809677 2.364899 3.021878 2.605335 17 C 3.839799 2.700568 3.597631 2.604920 3.022469 18 H 2.941504 3.593436 4.085846 4.815959 4.815972 19 H 4.143030 2.338121 2.562361 3.473281 2.822932 20 H 4.894801 3.533547 4.405020 2.822865 3.474374 21 H 4.547160 4.511050 4.903091 5.604201 5.604481 22 O 4.062466 3.631125 4.425154 3.863302 4.302011 23 O 3.251411 2.656336 2.893215 4.301526 3.863433 11 12 13 14 15 11 H 0.000000 12 H 2.898892 0.000000 13 H 2.303114 1.761661 0.000000 14 H 1.761648 2.300906 2.898581 0.000000 15 C 4.990574 5.561652 4.991313 5.561617 0.000000 16 C 3.288187 3.626545 2.704937 4.080107 2.350736 17 C 2.704107 4.080465 3.289573 3.625986 2.350797 18 H 5.378058 5.607268 5.378465 5.607573 1.098467 19 H 3.500399 3.810025 2.478805 4.541041 3.183805 20 H 2.478325 4.541976 3.502453 3.809546 3.183659 21 H 5.841080 6.569615 5.841939 6.569470 1.098020 22 O 4.042923 5.305087 4.657769 4.775465 1.446470 23 O 4.656501 4.775702 4.043340 5.304921 1.446489 16 17 18 19 20 16 C 0.000000 17 C 1.520678 0.000000 18 H 2.949300 2.949374 0.000000 19 H 1.090986 2.286732 3.910462 0.000000 20 H 2.286657 1.091029 3.910448 2.655839 0.000000 21 H 3.144141 3.144204 1.863367 3.752569 3.752325 22 O 2.364247 1.436202 2.083661 3.213432 2.040901 23 O 1.436116 2.364268 2.083657 2.040939 3.213226 21 22 23 21 H 0.000000 22 O 2.065278 0.000000 23 O 2.065285 2.319467 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): 1.9893741 1.1109571 1.0174297 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 383.8991443748 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000164 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.710798553274E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=884645. 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=3.29D-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 -0.045708369 -0.014023717 -0.036173751 2 1 -0.001059812 -0.000705887 -0.000671436 3 6 -0.002517610 -0.002877645 0.002720056 4 1 0.004226555 0.001016661 0.000835532 5 6 -0.002512341 0.002881058 0.002723447 6 1 0.004229287 -0.001016166 0.000836424 7 6 -0.045743852 0.014056550 -0.036209299 8 1 -0.001062203 0.000706991 -0.000673110 9 6 -0.002137626 -0.000204509 -0.000354572 10 6 -0.002147571 0.000210008 -0.000359987 11 1 0.001738968 -0.000087478 -0.000075576 12 1 -0.001581207 -0.000607581 0.002059952 13 1 0.001736143 0.000089180 -0.000075210 14 1 -0.001579526 0.000606088 0.002062425 15 6 0.005960309 0.000001164 -0.001859078 16 6 0.040448997 -0.014814656 0.036116084 17 6 0.040409532 0.014768025 0.036080571 18 1 0.000146647 0.000000225 -0.000083428 19 1 -0.001618227 0.002951499 -0.000658361 20 1 -0.001615919 -0.002953387 -0.000659398 21 1 0.000515616 0.000000493 -0.000317938 22 8 0.004942672 -0.002600428 -0.002631871 23 8 0.004929535 0.002603512 -0.002631477 ------------------------------------------------------------------- Cartesian Forces: Max 0.045743852 RMS 0.014124048 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487124 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 = 2.32063 # 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 0.893310 1.316521 0.162204 2 1 0 0.856457 2.413966 0.179427 3 6 0 0.626286 0.672351 1.472050 4 1 0 0.311384 1.283012 2.308007 5 6 0 0.626380 -0.672756 1.471904 6 1 0 0.311487 -1.283638 2.307706 7 6 0 0.893760 -1.316542 0.161998 8 1 0 0.856761 -2.413957 0.178699 9 6 0 2.120899 0.771749 -0.578280 10 6 0 2.121353 -0.771385 -0.578084 11 1 0 2.104267 1.151357 -1.618297 12 1 0 3.059970 -1.152332 -0.137441 13 1 0 2.105422 -1.151293 -1.617997 14 1 0 3.059498 1.153363 -0.138197 15 6 0 -2.353051 -0.000372 0.319107 16 6 0 -0.454892 -0.764623 -0.846477 17 6 0 -0.455030 0.765215 -0.845937 18 1 0 -2.196890 -0.000804 1.406501 19 1 0 -0.373881 -1.316051 -1.786951 20 1 0 -0.374551 1.317199 -1.786177 21 1 0 -3.398343 -0.000368 -0.017508 22 8 0 -1.706908 1.159011 -0.253801 23 8 0 -1.706629 -1.159159 -0.254733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098199 0.000000 3 C 1.483898 2.181073 0.000000 4 H 2.223563 2.471238 1.082078 0.000000 5 C 2.396620 3.354293 1.345107 2.150190 0.000000 6 H 3.420894 4.301027 2.150188 2.566649 1.082081 7 C 2.633062 3.730734 2.396554 3.420846 1.483847 8 H 3.730693 4.827922 3.354277 4.301042 2.181109 9 C 1.533645 2.206764 2.539213 3.444762 2.919492 10 C 2.532877 3.510020 2.919357 3.978197 2.539118 11 H 2.159601 2.526463 3.458919 4.318289 3.880834 12 H 3.298398 4.204087 3.441329 4.412011 2.956745 13 H 3.275429 4.183505 3.880968 4.955595 3.458909 14 H 2.192996 2.558006 2.957159 3.681420 3.441976 15 C 3.506806 4.018641 3.264702 3.563987 3.264667 16 C 2.676985 3.588250 2.934179 3.838067 2.559781 17 C 1.771527 2.343021 2.559479 3.286771 2.934211 18 H 3.582311 4.081636 2.903059 2.958434 2.902869 19 H 3.512181 4.392425 3.946538 4.898305 3.469076 20 H 2.324578 2.565517 3.468941 4.151388 3.946755 21 H 4.492747 4.896030 4.343843 4.562582 4.343828 22 O 2.637992 2.886769 2.942650 3.263699 3.431859 23 O 3.614209 4.418724 3.432010 4.074826 2.942922 6 7 8 9 10 6 H 0.000000 7 C 2.223552 0.000000 8 H 2.471359 1.098166 0.000000 9 C 3.978379 2.532753 3.509955 0.000000 10 C 3.444677 1.533591 2.206797 1.543134 0.000000 11 H 4.955477 3.274951 4.182933 1.107255 2.186155 12 H 3.681051 2.192965 2.558470 2.185928 1.104666 13 H 4.318201 2.159587 2.526181 2.186170 1.107251 14 H 4.412820 3.298631 4.204550 1.104659 2.185926 15 C 3.563854 3.506960 4.018457 4.627926 4.628143 16 C 3.287185 1.772146 2.343442 3.011157 2.590197 17 C 3.838073 2.677476 3.588566 2.589806 3.011750 18 H 2.958004 3.582187 4.081126 4.814508 4.814519 19 H 4.151746 2.324934 2.565864 3.470406 2.825635 20 H 4.898457 3.512917 4.392993 2.825562 3.471485 21 H 4.562481 4.492959 4.895898 5.601130 5.601407 22 O 4.074526 3.614515 4.418773 3.861005 4.299671 23 O 3.264104 2.638267 2.886753 4.299192 3.861136 11 12 13 14 15 11 H 0.000000 12 H 2.900567 0.000000 13 H 2.302651 1.761593 0.000000 14 H 1.761581 2.305695 2.900260 0.000000 15 C 4.994766 5.553039 4.995495 5.553010 0.000000 16 C 3.288766 3.606564 2.701845 4.065867 2.354925 17 C 2.701046 4.066224 3.290136 3.606032 2.354980 18 H 5.383012 5.598602 5.383410 5.598911 1.098550 19 H 3.501109 3.813006 2.490509 4.539217 3.175470 20 H 2.490025 4.540137 3.503142 3.812529 3.175323 21 H 5.845315 6.561342 5.846163 6.561202 1.098155 22 O 4.048081 5.298959 4.661802 4.767811 1.445646 23 O 4.660549 4.768046 4.048491 5.298802 1.445663 16 17 18 19 20 16 C 0.000000 17 C 1.529838 0.000000 18 H 2.948539 2.948616 0.000000 19 H 1.093219 2.285555 3.905301 0.000000 20 H 2.285492 1.093259 3.905284 2.633250 0.000000 21 H 3.152011 3.152063 1.863140 3.742903 3.742659 22 O 2.370480 1.439756 2.083712 3.202100 2.036756 23 O 1.439675 2.370492 2.083708 2.036793 3.201890 21 22 23 21 H 0.000000 22 O 2.064206 0.000000 23 O 2.064212 2.318170 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): 1.9950373 1.1154045 1.0207291 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 384.2379438709 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.798589514807E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=884645. 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=9.87D-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 -0.043649444 -0.013240949 -0.033405981 2 1 -0.001203279 -0.000697163 -0.000775117 3 6 -0.002095125 -0.002095180 0.001562811 4 1 0.004220117 0.000980506 0.000697428 5 6 -0.002090206 0.002099411 0.001564329 6 1 0.004222900 -0.000980074 0.000697987 7 6 -0.043697880 0.013277881 -0.033450093 8 1 -0.001205778 0.000698628 -0.000776914 9 6 -0.003053213 -0.000239889 -0.000328827 10 6 -0.003065380 0.000246066 -0.000334818 11 1 0.001766980 -0.000030690 -0.000019876 12 1 -0.001724353 -0.000590387 0.002195917 13 1 0.001764445 0.000032572 -0.000019532 14 1 -0.001722092 0.000588702 0.002198029 15 6 0.006282281 0.000000852 -0.001858154 16 6 0.037616929 -0.012678940 0.034059538 17 6 0.037568981 0.012627838 0.034016366 18 1 0.000171424 0.000000311 -0.000085803 19 1 -0.001127816 0.002796834 -0.000313065 20 1 -0.001125964 -0.002799146 -0.000314946 21 1 0.000548950 0.000000408 -0.000330230 22 8 0.005805011 -0.002570830 -0.002490151 23 8 0.005792513 0.002573241 -0.002488895 ------------------------------------------------------------------- Cartesian Forces: Max 0.043697880 RMS 0.013257430 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401503 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57848 # 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 0.878153 1.311966 0.150792 2 1 0 0.851067 2.411108 0.175957 3 6 0 0.625620 0.671695 1.472416 4 1 0 0.329239 1.287174 2.310831 5 6 0 0.625716 -0.672099 1.472269 6 1 0 0.329354 -1.287799 2.310531 7 6 0 0.878583 -1.311973 0.150569 8 1 0 0.851360 -2.411092 0.175221 9 6 0 2.119641 0.771658 -0.578381 10 6 0 2.120091 -0.771292 -0.578187 11 1 0 2.111797 1.151369 -1.618284 12 1 0 3.052427 -1.154787 -0.127828 13 1 0 2.112942 -1.151296 -1.617984 14 1 0 3.051966 1.155810 -0.128576 15 6 0 -2.350752 -0.000371 0.318446 16 6 0 -0.442018 -0.768775 -0.834717 17 6 0 -0.442174 0.769348 -0.834193 18 1 0 -2.196099 -0.000802 1.406135 19 1 0 -0.377719 -1.304658 -1.787944 20 1 0 -0.378382 1.305795 -1.787180 21 1 0 -3.395937 -0.000366 -0.018938 22 8 0 -1.705241 1.158332 -0.254446 23 8 0 -1.704965 -1.158478 -0.255377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099763 0.000000 3 C 1.490104 2.181098 0.000000 4 H 2.228832 2.468445 1.081479 0.000000 5 C 2.397194 3.352219 1.343794 2.151705 0.000000 6 H 3.424096 4.302384 2.151704 2.574973 1.081481 7 C 2.623940 3.723270 2.397125 3.424044 1.490058 8 H 3.723235 4.822200 3.352201 4.302397 2.181135 9 C 1.537829 2.205924 2.539263 3.437855 2.919146 10 C 2.532545 3.508108 2.919011 3.973771 2.539166 11 H 2.162706 2.528969 3.462836 4.316701 3.883940 12 H 3.299994 4.201651 3.433104 4.396133 2.946561 13 H 3.274283 4.183453 3.884069 4.956140 3.462822 14 H 2.197247 2.551955 2.946981 3.658034 3.433751 15 C 3.489437 4.010883 3.262224 3.579067 3.262190 16 C 2.653971 3.578433 2.921928 3.836174 2.543931 17 C 1.734329 2.321261 2.543652 3.279390 2.921973 18 H 3.570753 4.076257 2.901507 2.975683 2.901319 19 H 3.490363 4.378783 3.942411 4.900749 3.469294 20 H 2.309687 2.566548 3.469159 4.158698 3.942623 21 H 4.474246 4.887764 4.341512 4.578485 4.341499 22 O 2.619494 2.879133 2.941391 3.276638 3.430070 23 O 3.597301 4.411496 3.430223 4.087130 2.941666 6 7 8 9 10 6 H 0.000000 7 C 2.228828 0.000000 8 H 2.468568 1.099732 0.000000 9 C 3.973954 2.532413 3.508041 0.000000 10 C 3.437762 1.537778 2.205957 1.542950 0.000000 11 H 4.956030 3.273792 4.182881 1.107087 2.185978 12 H 3.657652 2.197227 2.552418 2.187299 1.104147 13 H 4.316602 2.162692 2.528687 2.185995 1.107083 14 H 4.396941 3.300223 4.202113 1.104141 2.187296 15 C 3.578944 3.489568 4.010687 4.624364 4.624576 16 C 3.279784 1.734889 2.321639 3.000123 2.574920 17 C 3.836196 2.654441 3.578735 2.574557 3.000719 18 H 2.975266 3.570614 4.075739 4.812548 4.812555 19 H 4.159055 2.310018 2.566875 3.465680 2.826136 20 H 4.900903 3.491066 4.379330 2.826060 3.466745 21 H 4.578395 4.474435 4.887620 5.597375 5.597647 22 O 4.086837 3.597581 4.411531 3.858002 4.296675 23 O 3.277051 2.619747 2.879106 4.296205 3.858131 11 12 13 14 15 11 H 0.000000 12 H 2.902516 0.000000 13 H 2.302665 1.761592 0.000000 14 H 1.761582 2.310597 2.902213 0.000000 15 C 4.999177 5.543120 4.999895 5.543099 0.000000 16 C 3.289818 3.586062 2.699565 4.050998 2.358706 17 C 2.698798 4.051355 3.291173 3.585564 2.358752 18 H 5.388189 5.588537 5.388577 5.588853 1.098628 19 H 3.501220 3.813705 2.501159 4.535432 3.167160 20 H 2.500673 4.536337 3.503230 3.813234 3.167013 21 H 5.849747 6.551789 5.850585 6.551658 1.098290 22 O 4.053379 5.291687 4.666062 4.758873 1.444812 23 O 4.664824 4.759103 4.053784 5.291541 1.444827 16 17 18 19 20 16 C 0.000000 17 C 1.538123 0.000000 18 H 2.947541 2.947618 0.000000 19 H 1.095421 2.283702 3.899831 0.000000 20 H 2.283654 1.095458 3.899814 2.610453 0.000000 21 H 3.159365 3.159401 1.862912 3.733658 3.733414 22 O 2.376170 1.443175 2.083761 3.190650 2.032627 23 O 1.443101 2.376170 2.083758 2.032662 3.190436 21 22 23 21 H 0.000000 22 O 2.063128 0.000000 23 O 2.063132 2.316810 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): 2.0010119 1.1201540 1.0242362 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 384.6103092654 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.880075278718E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=884645. 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 -0.040367031 -0.011945748 -0.029852012 2 1 -0.001307082 -0.000648755 -0.000838904 3 6 -0.001628521 -0.001489366 0.000537789 4 1 0.004139420 0.000919381 0.000551714 5 6 -0.001624495 0.001494417 0.000536953 6 1 0.004142186 -0.000919065 0.000551848 7 6 -0.040427181 0.011986031 -0.029903367 8 1 -0.001309696 0.000650566 -0.000840823 9 6 -0.003906513 -0.000253092 -0.000232354 10 6 -0.003921314 0.000260027 -0.000239082 11 1 0.001746340 0.000030856 0.000045275 12 1 -0.001824829 -0.000546086 0.002277441 13 1 0.001744135 -0.000028793 0.000045563 14 1 -0.001821901 0.000544189 0.002279108 15 6 0.006501494 0.000000433 -0.001818598 16 6 0.033717218 -0.010404673 0.031041091 17 6 0.033662730 0.010350470 0.030991662 18 1 0.000197246 0.000000396 -0.000086974 19 1 -0.000685231 0.002585943 -0.000055796 20 1 -0.000683987 -0.002588795 -0.000058506 21 1 0.000574150 0.000000298 -0.000337021 22 8 0.006547163 -0.002469104 -0.002298632 23 8 0.006535699 0.002470468 -0.002296376 ------------------------------------------------------------------- Cartesian Forces: Max 0.040427181 RMS 0.012051192 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001440460 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83633 # 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 0.862819 1.307512 0.139652 2 1 0 0.844677 2.408243 0.171894 3 6 0 0.625077 0.671180 1.472441 4 1 0 0.348559 1.291477 2.313309 5 6 0 0.625174 -0.671581 1.472293 6 1 0 0.348687 -1.292100 2.313009 7 6 0 0.863223 -1.307503 0.139408 8 1 0 0.844957 -2.408218 0.171148 9 6 0 2.117915 0.771557 -0.578438 10 6 0 2.118358 -0.771188 -0.578246 11 1 0 2.119965 1.151684 -1.617952 12 1 0 3.043683 -1.157248 -0.116867 13 1 0 2.121101 -1.151601 -1.617650 14 1 0 3.043239 1.158261 -0.117608 15 6 0 -2.348126 -0.000371 0.317734 16 6 0 -0.429440 -0.772469 -0.823019 17 6 0 -0.429619 0.773020 -0.822516 18 1 0 -2.195091 -0.000800 1.405725 19 1 0 -0.380044 -1.293075 -1.788024 20 1 0 -0.380703 1.294197 -1.787274 21 1 0 -3.393160 -0.000365 -0.020547 22 8 0 -1.703186 1.157617 -0.255099 23 8 0 -1.702913 -1.157764 -0.256030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101352 0.000000 3 C 1.495916 2.181062 0.000000 4 H 2.233720 2.465554 1.080874 0.000000 5 C 2.397753 3.350304 1.342762 2.153467 0.000000 6 H 3.427214 4.303826 2.153466 2.583577 1.080875 7 C 2.615015 3.715934 2.397682 3.427159 1.495877 8 H 3.715906 4.816461 3.350283 4.303836 2.181098 9 C 1.542131 2.205193 2.538650 3.429743 2.918291 10 C 2.532341 3.506245 2.918155 3.968358 2.538549 11 H 2.166534 2.531570 3.466425 4.314190 3.886941 12 H 3.301062 4.199016 3.423259 4.377865 2.934363 13 H 3.273931 4.183804 3.887066 4.956105 3.466405 14 H 2.200611 2.545573 2.934793 3.631584 3.423908 15 C 3.471662 4.002084 3.259488 3.594899 3.259454 16 C 2.631158 3.567934 2.909512 3.834280 2.528012 17 C 1.697600 2.299268 2.527762 3.272270 2.909572 18 H 3.558854 4.070137 2.899889 2.993968 2.899703 19 H 3.467521 4.363596 3.936902 4.902214 3.467908 20 H 2.293374 2.565344 3.467778 4.164926 3.937112 21 H 4.455286 4.878288 4.338919 4.595237 4.338907 22 O 2.600515 2.870190 2.939698 3.290030 3.427990 23 O 3.580102 4.403378 3.428146 4.099856 2.939977 6 7 8 9 10 6 H 0.000000 7 C 2.233725 0.000000 8 H 2.465678 1.101324 0.000000 9 C 3.968540 2.532201 3.506176 0.000000 10 C 3.429642 1.542085 2.205224 1.542745 0.000000 11 H 4.956003 3.273426 4.183232 1.106838 2.185961 12 H 3.631183 2.200605 2.546032 2.188694 1.103694 13 H 4.314078 2.166521 2.531290 2.185980 1.106834 14 H 4.378674 3.301291 4.199476 1.103688 2.188690 15 C 3.594786 3.471765 4.001873 4.620013 4.620218 16 C 3.272639 1.698088 2.299593 2.988788 2.559529 17 C 3.834318 2.631599 3.568219 2.559201 2.989387 18 H 2.993564 3.558696 4.069610 4.809934 4.809936 19 H 4.165275 2.293668 2.565643 3.459133 2.824525 20 H 4.902373 3.468183 4.364119 2.824452 3.460183 21 H 4.595159 4.455445 4.878128 5.592769 5.593034 22 O 4.099570 3.580350 4.403396 3.854141 4.292890 23 O 3.290451 2.600740 2.870149 4.292430 3.854268 11 12 13 14 15 11 H 0.000000 12 H 2.904768 0.000000 13 H 2.303286 1.761686 0.000000 14 H 1.761678 2.315510 2.904467 0.000000 15 C 5.003794 5.531622 5.004501 5.531615 0.000000 16 C 3.291467 3.565009 2.698229 4.035446 2.361950 17 C 2.697496 4.035803 3.292807 3.564554 2.361985 18 H 5.393566 5.576775 5.393946 5.577102 1.098701 19 H 3.500831 3.812233 2.510929 4.529702 3.158900 20 H 2.510442 4.530592 3.502817 3.811776 3.158753 21 H 5.854355 6.540689 5.855182 6.540571 1.098422 22 O 4.058803 5.283036 4.670568 4.748415 1.443961 23 O 4.669345 4.748636 4.059203 5.282906 1.443974 16 17 18 19 20 16 C 0.000000 17 C 1.545489 0.000000 18 H 2.946234 2.946310 0.000000 19 H 1.097591 2.281099 3.894150 0.000000 20 H 2.281068 1.097623 3.894132 2.587273 0.000000 21 H 3.166029 3.166047 1.862692 3.724775 3.724529 22 O 2.381216 1.446322 2.083804 3.179065 2.028589 23 O 1.446258 2.381199 2.083803 2.028620 3.178846 21 22 23 21 H 0.000000 22 O 2.062026 0.000000 23 O 2.062028 2.315381 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): 2.0072548 1.1252501 1.0279857 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 385.0180799241 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.953136762197E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=884645. 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 -0.035803974 -0.010114722 -0.025484701 2 1 -0.001361059 -0.000558430 -0.000855704 3 6 -0.001103082 -0.001015106 -0.000322537 4 1 0.003974573 0.000829968 0.000405507 5 6 -0.001100507 0.001020979 -0.000326081 6 1 0.003977223 -0.000829811 0.000405127 7 6 -0.035872642 0.010156803 -0.025540503 8 1 -0.001363767 0.000560516 -0.000857715 9 6 -0.004650058 -0.000239030 -0.000051307 10 6 -0.004667795 0.000246799 -0.000058938 11 1 0.001670775 0.000093445 0.000118296 12 1 -0.001869599 -0.000472250 0.002291517 13 1 0.001668914 -0.000091212 0.000118501 14 1 -0.001865942 0.000470136 0.002292683 15 6 0.006591911 -0.000000114 -0.001733698 16 6 0.028724519 -0.007997983 0.026987154 17 6 0.028667132 0.007942894 0.026934243 18 1 0.000224050 0.000000475 -0.000086496 19 1 -0.000312291 0.002322455 0.000105509 20 1 -0.000311686 -0.002325894 0.000102115 21 1 0.000588336 0.000000166 -0.000336090 22 8 0.007102560 -0.002281172 -0.002055135 23 8 0.007092411 0.002281090 -0.002051748 ------------------------------------------------------------------- Cartesian Forces: Max 0.035872642 RMS 0.010489647 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 = 0.000006140 at pt 19 Maximum DWI gradient std dev = 0.001656134 at pt 36 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09417 # 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 0.847323 1.303287 0.128857 2 1 0 0.837067 2.405504 0.167198 3 6 0 0.624709 0.670776 1.472108 4 1 0 0.369951 1.295950 2.315460 5 6 0 0.624807 -0.671175 1.471958 6 1 0 0.370093 -1.296574 2.315157 7 6 0 0.847694 -1.303257 0.128586 8 1 0 0.837331 -2.405466 0.166441 9 6 0 2.115581 0.771452 -0.578394 10 6 0 2.116014 -0.771079 -0.578206 11 1 0 2.128923 1.152403 -1.617157 12 1 0 3.033437 -1.159632 -0.104181 13 1 0 2.130049 -1.152307 -1.616854 14 1 0 3.033015 1.160633 -0.104917 15 6 0 -2.345049 -0.000371 0.316955 16 6 0 -0.417319 -0.775640 -0.811493 17 6 0 -0.417525 0.776165 -0.811015 18 1 0 -2.193758 -0.000797 1.405255 19 1 0 -0.380917 -1.281143 -1.787474 20 1 0 -0.381574 1.282244 -1.786743 21 1 0 -3.389875 -0.000365 -0.022395 22 8 0 -1.700631 1.156867 -0.255768 23 8 0 -1.700362 -1.157014 -0.256697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102931 0.000000 3 C 1.501316 2.181093 0.000000 4 H 2.238118 2.462587 1.080271 0.000000 5 C 2.398319 3.348642 1.341951 2.155464 0.000000 6 H 3.430296 4.305481 2.155464 2.592524 1.080272 7 C 2.606544 3.708977 2.398246 3.430238 1.501285 8 H 3.708957 4.810970 3.348618 4.305486 2.181126 9 C 1.546457 2.204684 2.537202 3.420045 2.916766 10 C 2.532293 3.504571 2.916630 3.961648 2.537096 11 H 2.171135 2.534379 3.469608 4.310460 3.889786 12 H 3.301419 4.196175 3.411313 4.356456 2.919642 13 H 3.274574 4.184813 3.889906 4.955300 3.469583 14 H 2.202782 2.538886 2.920087 3.601173 3.411968 15 C 3.453426 3.992058 3.256422 3.611884 3.256387 16 C 2.608738 3.556823 2.897029 3.832638 2.512188 17 C 1.661643 2.277201 2.511973 3.265753 2.897105 18 H 3.546548 4.063123 2.898144 3.013740 2.897958 19 H 3.443861 4.346906 3.930159 4.902987 3.465175 20 H 2.275996 2.562164 3.465056 4.170498 3.930367 21 H 4.435790 4.867359 4.335995 4.613273 4.335983 22 O 2.580978 2.859703 2.937524 3.304220 3.425556 23 O 3.562644 4.394287 3.425717 4.113298 2.937805 6 7 8 9 10 6 H 0.000000 7 C 2.238133 0.000000 8 H 2.462709 1.102908 0.000000 9 C 3.961829 2.532149 3.504499 0.000000 10 C 3.419932 1.546417 2.204711 1.542531 0.000000 11 H 4.955205 3.274055 4.184240 1.106495 2.186177 12 H 3.600743 2.202790 2.539335 2.190074 1.103330 13 H 4.310333 2.171125 2.534102 2.186197 1.106490 14 H 4.357267 3.301653 4.196633 1.103326 2.190070 15 C 3.611780 3.453491 3.991827 4.614605 4.614802 16 C 3.266088 1.662043 2.277463 2.977148 2.544056 17 C 3.832694 2.609143 3.557087 2.543768 2.977749 18 H 3.013352 3.546366 4.062585 4.806416 4.806412 19 H 4.170831 2.276238 2.562424 3.450728 2.820843 20 H 4.903151 3.444475 4.347398 2.820780 3.451760 21 H 4.613205 4.435911 4.867180 5.587027 5.587284 22 O 4.113019 3.562849 4.394284 3.849169 4.288091 23 O 3.304647 2.581166 2.859644 4.287643 3.849291 11 12 13 14 15 11 H 0.000000 12 H 2.907361 0.000000 13 H 2.304710 1.761915 0.000000 14 H 1.761908 2.320265 2.907059 0.000000 15 C 5.008603 5.518094 5.009299 5.518105 0.000000 16 C 3.293901 3.543368 2.698067 4.019105 2.364441 17 C 2.697371 4.019461 3.295226 3.542967 2.364461 18 H 5.399112 5.562811 5.399484 5.563156 1.098766 19 H 3.500064 3.808681 2.520051 4.521969 3.150685 20 H 2.519566 4.522840 3.502021 3.808247 3.150537 21 H 5.859118 6.527597 5.859934 6.527499 1.098553 22 O 4.064342 5.272622 4.675355 4.736051 1.443082 23 O 4.674149 4.736256 4.064738 5.272512 1.443094 16 17 18 19 20 16 C 0.000000 17 C 1.551805 0.000000 18 H 2.944502 2.944577 0.000000 19 H 1.099726 2.277571 3.888341 0.000000 20 H 2.277559 1.099752 3.888324 2.563388 0.000000 21 H 3.171721 3.171716 1.862493 3.716144 3.715896 22 O 2.385435 1.448998 2.083833 3.167280 2.024726 23 O 1.448946 2.385397 2.083834 2.024752 3.167053 21 22 23 21 H 0.000000 22 O 2.060872 0.000000 23 O 2.060871 2.313881 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): 2.0137060 1.1307724 1.0320366 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 385.4647282790 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101556853240 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=884645. 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=5.66D-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=4.34D-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 -0.029920175 -0.007741745 -0.020300236 2 1 -0.001352836 -0.000425686 -0.000817304 3 6 -0.000495885 -0.000635166 -0.000978203 4 1 0.003706678 0.000705136 0.000265787 5 6 -0.000495285 0.000641865 -0.000984564 6 1 0.003709068 -0.000705173 0.000264842 7 6 -0.029991489 0.007782895 -0.020355762 8 1 -0.001355554 0.000427893 -0.000819326 9 6 -0.005221130 -0.000189705 0.000235636 10 6 -0.005241841 0.000198347 0.000226991 11 1 0.001530318 0.000152140 0.000197285 12 1 -0.001839411 -0.000365119 0.002218155 13 1 0.001528767 -0.000149764 0.000197373 14 1 -0.001835037 0.000362816 0.002218814 15 6 0.006507308 -0.000000781 -0.001589629 16 6 0.022645403 -0.005485130 0.021824573 17 6 0.022591081 0.005432574 0.021772832 18 1 0.000251721 0.000000532 -0.000083472 19 1 -0.000026955 0.002002706 0.000167538 20 1 -0.000026890 -0.002006688 0.000163760 21 1 0.000586546 0.000000020 -0.000323344 22 8 0.007377158 -0.001984093 -0.001753186 23 8 0.007368441 0.001982126 -0.001748560 ------------------------------------------------------------------- Cartesian Forces: Max 0.029991489 RMS 0.008567570 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 = 0.000006561 at pt 19 Maximum DWI gradient std dev = 0.002176303 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35196 # 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 0.831687 1.299523 0.118564 2 1 0 0.827825 2.403119 0.161793 3 6 0 0.624642 0.670469 1.471370 4 1 0 0.394482 1.300610 2.317346 5 6 0 0.624740 -0.670863 1.471215 6 1 0 0.394639 -1.301235 2.317035 7 6 0 0.832016 -1.299470 0.118262 8 1 0 0.828071 -2.403066 0.161023 9 6 0 2.112375 0.771362 -0.578126 10 6 0 2.112795 -0.770984 -0.577944 11 1 0 2.138919 1.153699 -1.615632 12 1 0 3.021185 -1.161762 -0.089112 13 1 0 2.140035 -1.153585 -1.615329 14 1 0 3.020795 1.162747 -0.089845 15 6 0 -2.341302 -0.000372 0.316084 16 6 0 -0.405955 -0.778140 -0.800389 17 6 0 -0.406190 0.778637 -0.799939 18 1 0 -2.191882 -0.000794 1.404701 19 1 0 -0.380369 -1.268622 -1.786679 20 1 0 -0.381028 1.269694 -1.785975 21 1 0 -3.385837 -0.000365 -0.024565 22 8 0 -1.697385 1.156087 -0.256459 23 8 0 -1.697119 -1.156236 -0.257386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104449 0.000000 3 C 1.506207 2.181364 0.000000 4 H 2.241827 2.459618 1.079689 0.000000 5 C 2.398940 3.347416 1.341332 2.157699 0.000000 6 H 3.433398 4.307546 2.157700 2.601846 1.079688 7 C 2.598993 3.702847 2.398867 3.433340 1.506185 8 H 3.702834 4.806185 3.347389 4.307545 2.181393 9 C 1.550643 2.204581 2.534553 3.408081 2.914253 10 C 2.532461 3.503325 2.914116 3.953075 2.534440 11 H 2.176593 2.537569 3.472193 4.304992 3.892350 12 H 3.300751 4.193108 3.396409 4.330576 2.901474 13 H 3.276569 4.186909 3.892467 4.953379 3.472160 14 H 2.203256 2.531988 2.901944 3.565263 3.397075 15 C 3.434618 3.980445 3.252927 3.630719 3.252889 16 C 2.587067 3.545196 2.884698 3.831732 2.496803 17 C 1.627056 2.255364 2.496630 3.260522 2.884789 18 H 3.533686 4.054903 2.896177 3.035762 2.895992 19 H 3.419708 4.328736 3.922372 4.903506 3.461421 20 H 2.258060 2.557299 3.461320 4.176076 3.922578 21 H 4.415621 4.854525 4.332642 4.633346 4.332627 22 O 2.560746 2.847228 2.934795 3.319829 3.422699 23 O 3.544989 4.384069 3.422867 4.127970 2.935077 6 7 8 9 10 6 H 0.000000 7 C 2.241853 0.000000 8 H 2.459732 1.104431 0.000000 9 C 3.953255 2.532315 3.503251 0.000000 10 C 3.407951 1.550612 2.204605 1.542345 0.000000 11 H 4.953290 3.276037 4.186335 1.106031 2.186751 12 H 3.564791 2.203277 2.532420 2.191355 1.103103 13 H 4.304845 2.176588 2.537297 2.186773 1.106027 14 H 4.331394 3.300996 4.193566 1.103099 2.191350 15 C 3.630623 3.434638 3.980189 4.607648 4.607832 16 C 3.260814 1.627353 2.255552 2.965188 2.528564 17 C 3.831804 2.587427 3.545431 2.528324 2.965787 18 H 3.035390 3.533475 4.054351 4.801505 4.801491 19 H 4.176382 2.258236 2.557505 3.440336 2.815059 20 H 4.903675 3.420263 4.329190 2.815012 3.441346 21 H 4.633288 4.415695 4.854321 5.579635 5.579879 22 O 4.127695 3.545144 4.384038 3.842623 4.281872 23 O 3.320259 2.560889 2.847145 4.281443 3.842737 11 12 13 14 15 11 H 0.000000 12 H 2.910329 0.000000 13 H 2.307284 1.762337 0.000000 14 H 1.762331 2.324509 2.910023 0.000000 15 C 5.013560 5.501752 5.014244 5.501792 0.000000 16 C 3.297424 3.521132 2.699473 4.001816 2.365799 17 C 2.698816 4.002165 3.298728 3.520796 2.365802 18 H 5.404729 5.545754 5.405092 5.546124 1.098823 19 H 3.499101 3.803120 2.528840 4.512064 3.142504 20 H 2.528360 4.512912 3.501023 3.802722 3.142355 21 H 5.863982 6.511754 5.864786 6.511684 1.098679 22 O 4.069961 5.259784 4.680482 4.721126 1.442163 23 O 4.679297 4.721307 4.070353 5.259702 1.442172 16 17 18 19 20 16 C 0.000000 17 C 1.556777 0.000000 18 H 2.942146 2.942218 0.000000 19 H 1.101815 2.272794 3.882509 0.000000 20 H 2.272802 1.101833 3.882492 2.538317 0.000000 21 H 3.175931 3.175901 1.862346 3.707608 3.707357 22 O 2.388490 1.450870 2.083831 3.155205 2.021169 23 O 1.450832 2.388429 2.083835 2.021188 3.154967 21 22 23 21 H 0.000000 22 O 2.059619 0.000000 23 O 2.059614 2.312323 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): 2.0202474 1.1368619 1.0364905 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 385.9557691010 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106522612238 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=884645. 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=1.31D-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 -0.022779180 -0.004885954 -0.014396456 2 1 -0.001265425 -0.000254936 -0.000712977 3 6 0.000223680 -0.000320901 -0.001368462 4 1 0.003302316 0.000532415 0.000139334 5 6 0.000221874 0.000328361 -0.001377270 6 1 0.003304235 -0.000532624 0.000137851 7 6 -0.022844075 0.004921994 -0.014444766 8 1 -0.001267959 0.000257000 -0.000714839 9 6 -0.005519833 -0.000093644 0.000659193 10 6 -0.005543006 0.000103079 0.000649556 11 1 0.001308981 0.000198513 0.000278987 12 1 -0.001704559 -0.000220511 0.002024563 13 1 0.001307629 -0.000196045 0.000278922 14 1 -0.001699643 0.000218117 0.002024835 15 6 0.006164908 -0.000001502 -0.001360691 16 6 0.015626072 -0.002969813 0.015544253 17 6 0.015583302 0.002924627 0.015500505 18 1 0.000279569 0.000000544 -0.000076244 19 1 0.000153478 0.001613737 0.000132694 20 1 0.000153273 -0.001618018 0.000129043 21 1 0.000559886 -0.000000121 -0.000291032 22 8 0.007220971 -0.001542045 -0.001381449 23 8 0.007213508 0.001537728 -0.001375550 ------------------------------------------------------------------- Cartesian Forces: Max 0.022844075 RMS 0.006324639 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003332627 at pt 73 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60964 # 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 0.815996 1.296725 0.109152 2 1 0 0.816161 2.401552 0.155605 3 6 0 0.625221 0.670265 1.470130 4 1 0 0.424081 1.305344 2.319152 5 6 0 0.625316 -0.670652 1.469967 6 1 0 0.424253 -1.305972 2.318825 7 6 0 0.816277 -1.296646 0.108814 8 1 0 0.816384 -2.401481 0.154817 9 6 0 2.107764 0.771335 -0.577314 10 6 0 2.108165 -0.770949 -0.577140 11 1 0 2.150299 1.155898 -1.612798 12 1 0 3.006122 -1.163181 -0.070524 13 1 0 2.151402 -1.155760 -1.612497 14 1 0 3.005781 1.164143 -0.071256 15 6 0 -2.336460 -0.000374 0.315102 16 6 0 -0.396009 -0.779678 -0.790389 17 6 0 -0.396273 0.780141 -0.789970 18 1 0 -2.188957 -0.000788 1.404027 19 1 0 -0.378424 -1.255285 -1.786327 20 1 0 -0.379084 1.256316 -1.785656 21 1 0 -3.380601 -0.000367 -0.027140 22 8 0 -1.693106 1.155328 -0.257172 23 8 0 -1.692845 -1.155480 -0.258095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105803 0.000000 3 C 1.510334 2.182153 0.000000 4 H 2.244499 2.456896 1.079177 0.000000 5 C 2.399740 3.347000 1.340917 2.160132 0.000000 6 H 3.436591 4.310319 2.160135 2.611316 1.079175 7 C 2.593372 3.698494 2.399671 3.436534 1.510322 8 H 3.698488 4.803033 3.346970 4.310313 2.182176 9 C 1.554328 2.205224 2.529857 3.392561 2.910041 10 C 2.532977 3.502992 2.909903 3.941528 2.529733 11 H 2.182958 2.541422 3.473636 4.296789 3.894265 12 H 3.298496 4.189795 3.376955 4.297802 2.878183 13 H 3.280559 4.190886 3.894378 4.949600 3.473594 14 H 2.201200 2.525288 2.878689 3.521245 3.377640 15 C 3.415093 3.966574 3.248907 3.652629 3.248862 16 C 2.567017 3.533339 2.873184 3.832637 2.482781 17 C 1.595266 2.234520 2.482655 3.258137 2.873284 18 H 3.519941 4.044816 2.893835 3.061275 2.893648 19 H 3.395914 4.309361 3.914020 4.904671 3.457274 20 H 2.240568 2.551209 3.457199 4.182933 3.914219 21 H 4.394593 4.838949 4.328761 4.656777 4.328739 22 O 2.539641 2.831939 2.931467 3.338028 3.419400 23 O 3.527388 4.372498 3.419581 4.144784 2.931745 6 7 8 9 10 6 H 0.000000 7 C 2.244531 0.000000 8 H 2.456998 1.105792 0.000000 9 C 3.941705 2.532836 3.502919 0.000000 10 C 3.392407 1.554306 2.205242 1.542284 0.000000 11 H 4.949515 3.280021 4.190314 1.105407 2.187944 12 H 3.520714 2.201226 2.525691 2.192313 1.103102 13 H 4.296616 2.182962 2.541160 2.187968 1.105402 14 H 4.298633 3.298763 4.190255 1.103098 2.192308 15 C 3.652537 3.415059 3.966288 4.598160 4.598323 16 C 3.258378 1.595450 2.234627 2.952952 2.513253 17 C 3.832720 2.567321 3.533536 2.513066 2.953538 18 H 3.060919 3.519695 4.044246 4.794132 4.794104 19 H 4.183197 2.240666 2.551348 3.427832 2.807105 20 H 4.904838 3.396398 4.309763 2.807082 3.428807 21 H 4.656723 4.394611 4.838713 5.569593 5.569816 22 O 4.144511 3.527482 4.372433 3.833608 4.273474 23 O 3.338453 2.539733 2.831827 4.273072 3.833709 11 12 13 14 15 11 H 0.000000 12 H 2.913618 0.000000 13 H 2.311658 1.763032 0.000000 14 H 1.763028 2.327324 2.913304 0.000000 15 C 5.018443 5.481242 5.019110 5.481324 0.000000 16 C 3.302498 3.498539 2.703073 3.983436 2.365328 17 C 2.702455 3.983767 3.303772 3.498282 2.365315 18 H 5.410018 5.523976 5.410369 5.524385 1.098869 19 H 3.498336 3.795736 2.537743 4.499771 3.134441 20 H 2.537270 4.500585 3.500208 3.795388 3.134291 21 H 5.868740 6.491860 5.869527 6.491833 1.098799 22 O 4.075473 5.243383 4.685966 4.702571 1.441197 23 O 4.684809 4.702715 4.075860 5.243342 1.441204 16 17 18 19 20 16 C 0.000000 17 C 1.559819 0.000000 18 H 2.938841 2.938910 0.000000 19 H 1.103814 2.266276 3.876874 0.000000 20 H 2.266300 1.103824 3.876858 2.511601 0.000000 21 H 3.177682 3.177628 1.862325 3.699004 3.698748 22 O 2.389775 1.451349 2.083760 3.142890 2.018196 23 O 1.451325 2.389690 2.083768 2.018206 3.142637 21 22 23 21 H 0.000000 22 O 2.058200 0.000000 23 O 2.058191 2.310809 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): 2.0265417 1.1437551 1.0415091 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 386.4962614542 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.110051254249 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=884645. 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 -0.014794752 -0.001813963 -0.008181851 2 1 -0.001074942 -0.000065745 -0.000530183 3 6 0.001076508 -0.000056361 -0.001392049 4 1 0.002705952 0.000294687 0.000029977 5 6 0.001072158 0.000064316 -0.001401975 6 1 0.002707097 -0.000294932 0.000028173 7 6 -0.014841992 0.001839604 -0.008214841 8 1 -0.001076937 0.000067299 -0.000531589 9 6 -0.005357640 0.000058761 0.001246285 10 6 -0.005381586 -0.000048930 0.001235988 11 1 0.000983588 0.000214619 0.000354994 12 1 -0.001420896 -0.000041385 0.001657727 13 1 0.000982196 -0.000212155 0.000354708 14 1 -0.001415981 0.000039132 0.001657979 15 6 0.005416361 -0.000002075 -0.001002604 16 6 0.008242457 -0.000763542 0.008410371 17 6 0.008220552 0.000731453 0.008382591 18 1 0.000304340 0.000000470 -0.000061670 19 1 0.000209903 0.001133195 0.000017403 20 1 0.000209889 -0.001137180 0.000014631 21 1 0.000491825 -0.000000209 -0.000223819 22 8 0.006374371 -0.000910657 -0.000928625 23 8 0.006367530 0.000903599 -0.000921620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014841992 RMS 0.003942196 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006062668 at pt 73 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86684 # 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 0.800726 1.296049 0.101629 2 1 0 0.800845 2.401811 0.148978 3 6 0 0.627481 0.670206 1.468310 4 1 0 0.461466 1.309368 2.321446 5 6 0 0.627568 -0.670582 1.468135 6 1 0 0.461647 -1.310001 2.321094 7 6 0 0.800957 -1.295943 0.101258 8 1 0 0.801043 -2.401720 0.148174 9 6 0 2.100765 0.771520 -0.575010 10 6 0 2.101134 -0.771120 -0.574851 11 1 0 2.162916 1.159451 -1.607374 12 1 0 2.987617 -1.162681 -0.047154 13 1 0 2.163993 -1.159273 -1.607082 14 1 0 2.987346 1.163609 -0.047879 15 6 0 -2.329808 -0.000377 0.314093 16 6 0 -0.389048 -0.779826 -0.783662 17 6 0 -0.389326 0.780255 -0.783269 18 1 0 -2.183711 -0.000782 1.403239 19 1 0 -0.375429 -1.241815 -1.787930 20 1 0 -0.376084 1.242792 -1.787293 21 1 0 -3.373506 -0.000370 -0.029820 22 8 0 -1.687367 1.154828 -0.257860 23 8 0 -1.687113 -1.154989 -0.258775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106776 0.000000 3 C 1.513113 2.183838 0.000000 4 H 2.245632 2.455245 1.078855 0.000000 5 C 2.401033 3.348104 1.340789 2.162391 0.000000 6 H 3.439839 4.314011 2.162397 2.619369 1.078853 7 C 2.591992 3.698062 2.400973 3.439787 1.513107 8 H 3.698061 4.803531 3.348076 4.314000 2.183856 9 C 1.556622 2.207215 2.521109 3.371356 2.902484 10 C 2.534142 3.504593 2.902341 3.924981 2.520971 11 H 2.189729 2.546265 3.472284 4.284044 3.894236 12 H 3.293931 4.186412 3.350575 4.254730 2.847472 13 H 3.287369 4.198004 3.894343 4.942279 3.472230 14 H 2.195723 2.520453 2.848024 3.466268 3.351285 15 C 3.395011 3.949526 3.244604 3.679145 3.244543 16 C 2.551187 3.522566 2.864839 3.837942 2.473061 17 C 1.570131 2.216988 2.472977 3.262371 2.864930 18 H 3.504686 4.031526 2.890892 3.091368 2.890697 19 H 3.375578 4.290833 3.907013 4.908757 3.454601 20 H 2.226150 2.545119 3.454555 4.193764 3.907190 21 H 4.372893 4.819507 4.324576 4.685176 4.324540 22 O 2.517893 2.812772 2.927976 3.360683 3.416154 23 O 3.510957 4.359705 3.416359 4.164972 2.928245 6 7 8 9 10 6 H 0.000000 7 C 2.245662 0.000000 8 H 2.455325 1.106771 0.000000 9 C 3.925156 2.534018 3.504529 0.000000 10 C 3.371172 1.556606 2.207228 1.542641 0.000000 11 H 4.942202 3.286840 4.197450 1.104594 2.190212 12 H 3.465664 2.195739 2.520808 2.192321 1.103465 13 H 4.283837 2.189742 2.546022 2.190236 1.104588 14 H 4.255576 3.294228 4.186875 1.103461 2.192316 15 C 3.679047 3.394920 3.949203 4.584355 4.584486 16 C 3.262556 1.570214 2.217019 2.940982 2.498936 17 C 3.838019 2.551424 3.522716 2.498800 2.941529 18 H 3.091023 3.504402 4.030936 4.781909 4.781857 19 H 4.193974 2.226173 2.545184 3.414122 2.797584 20 H 4.908909 3.375978 4.291169 2.797590 3.415036 21 H 4.685118 4.372851 4.819234 5.555239 5.555429 22 O 4.164690 3.510983 4.359596 3.820661 4.261748 23 O 3.361090 2.517933 2.812627 4.261392 3.820743 11 12 13 14 15 11 H 0.000000 12 H 2.916627 0.000000 13 H 2.318725 1.764013 0.000000 14 H 1.764009 2.326290 2.916300 0.000000 15 C 5.022131 5.454948 5.022768 5.455091 0.000000 16 C 3.309352 3.477195 2.709246 3.964637 2.362024 17 C 2.708667 3.964922 3.310570 3.477021 2.362004 18 H 5.413233 5.495114 5.413562 5.495578 1.098902 19 H 3.498839 3.787696 2.547191 4.485767 3.127182 20 H 2.546731 4.486521 3.500627 3.787413 3.127032 21 H 5.872463 6.466463 5.873219 6.466499 1.098900 22 O 4.079937 5.222137 4.691315 4.679435 1.440263 23 O 4.690210 4.679524 4.080315 5.222159 1.440265 16 17 18 19 20 16 C 0.000000 17 C 1.560081 0.000000 18 H 2.934325 2.934392 0.000000 19 H 1.105519 2.257943 3.872157 0.000000 20 H 2.257970 1.105522 3.872142 2.484608 0.000000 21 H 3.175345 3.175278 1.862598 3.690609 3.690351 22 O 2.388511 1.449576 2.083517 3.131484 2.016523 23 O 1.449561 2.388413 2.083529 2.016523 3.131216 21 22 23 21 H 0.000000 22 O 2.056586 0.000000 23 O 2.056571 2.309817 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): 2.0313989 1.1516391 1.0471836 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 387.0646141959 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000580 0.000000 0.000477 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112172482814 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=884645. 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=3.17D-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 -0.007428196 0.000597491 -0.002926472 2 1 -0.000764881 0.000077093 -0.000276482 3 6 0.001933531 0.000137187 -0.000929706 4 1 0.001867436 0.000003163 -0.000069518 5 6 0.001927313 -0.000129555 -0.000937843 6 1 0.001867467 -0.000003140 -0.000071040 7 6 -0.007451264 -0.000585478 -0.002940447 8 1 -0.000765884 -0.000076333 -0.000277092 9 6 -0.004382131 0.000232503 0.001892703 10 6 -0.004402937 -0.000223376 0.001882545 11 1 0.000550627 0.000162982 0.000394668 12 1 -0.000955358 0.000121046 0.001073564 13 1 0.000548826 -0.000160726 0.000394001 14 1 -0.000951657 -0.000122798 0.001074502 15 6 0.004065618 -0.000002010 -0.000469175 16 6 0.002223933 0.000406855 0.001719483 17 6 0.002224697 -0.000422874 0.001711082 18 1 0.000313473 0.000000280 -0.000034941 19 1 0.000134212 0.000563831 -0.000118502 20 1 0.000134850 -0.000566461 -0.000119671 21 1 0.000357757 -0.000000147 -0.000096891 22 8 0.004479939 -0.000132894 -0.000441097 23 8 0.004472627 0.000123364 -0.000433667 ------------------------------------------------------------------- Cartesian Forces: Max 0.007451264 RMS 0.001983296 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 = 0.000003536 at pt 33 Maximum DWI gradient std dev = 0.012545726 at pt 49 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 = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12207 # 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 0.787350 1.298549 0.097514 2 1 0 0.782453 2.404685 0.144033 3 6 0 0.633379 0.670316 1.466427 4 1 0 0.504194 1.310547 2.324967 5 6 0 0.633449 -0.670673 1.466236 6 1 0 0.504357 -1.311175 2.324585 7 6 0 0.787541 -1.298425 0.097121 8 1 0 0.782636 -2.404577 0.143222 9 6 0 2.091361 0.772135 -0.569430 10 6 0 2.091684 -0.771714 -0.569298 11 1 0 2.173480 1.163446 -1.598215 12 1 0 2.968746 -1.159227 -0.022046 13 1 0 2.174490 -1.163201 -1.597952 14 1 0 2.968553 1.160110 -0.022724 15 6 0 -2.321346 -0.000381 0.313746 16 6 0 -0.386993 -0.779042 -0.784522 17 6 0 -0.387257 0.779443 -0.784136 18 1 0 -2.173939 -0.000777 1.402757 19 1 0 -0.373369 -1.232871 -1.793433 20 1 0 -0.373995 1.233798 -1.792815 21 1 0 -3.365176 -0.000371 -0.029916 22 8 0 -1.681086 1.155167 -0.258454 23 8 0 -1.680848 -1.155347 -0.259355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107125 0.000000 3 C 1.514037 2.186089 0.000000 4 H 2.245411 2.455818 1.078738 0.000000 5 C 2.403107 3.350858 1.340989 2.163183 0.000000 6 H 3.442469 4.317379 2.163189 2.621722 1.078735 7 C 2.596974 3.703410 2.403062 3.442429 1.514032 8 H 3.703411 4.809262 3.350838 4.317371 2.186103 9 C 1.556397 2.210767 2.506151 3.344626 2.889834 10 C 2.536122 3.508908 2.889685 3.902910 2.506004 11 H 2.194335 2.551677 3.465129 4.266089 3.889286 12 H 3.288381 4.184368 3.319145 4.205030 2.811989 13 H 3.295297 4.207386 3.889374 4.929363 3.465061 14 H 2.188897 2.521073 2.812563 3.406956 3.319862 15 C 3.376087 3.930230 3.241744 3.707724 3.241657 16 C 2.544298 3.516523 2.865060 3.850912 2.473653 17 C 1.557716 2.207064 2.473589 3.277695 2.865110 18 H 3.487282 4.013837 2.887118 3.121288 2.886904 19 H 3.366160 4.280363 3.906706 4.919381 3.457628 20 H 2.219518 2.541599 3.457597 4.211085 3.906836 21 H 4.352804 4.797643 4.321725 4.715507 4.321664 22 O 2.498089 2.791472 2.926951 3.387279 3.415453 23 O 3.498709 4.347919 3.415701 4.187334 2.927207 6 7 8 9 10 6 H 0.000000 7 C 2.245429 0.000000 8 H 2.455873 1.107123 0.000000 9 C 3.903087 2.536032 3.508865 0.000000 10 C 3.344426 1.556383 2.210776 1.543849 0.000000 11 H 4.929308 3.294813 4.206879 1.103750 2.193218 12 H 3.406315 2.188889 2.521366 2.190798 1.104033 13 H 4.265857 2.194354 2.551462 2.193239 1.103743 14 H 4.205874 3.288704 4.184826 1.104029 2.190796 15 C 3.707594 3.375948 3.929878 4.566045 4.566131 16 C 3.277837 1.557749 2.207058 2.931664 2.488014 17 C 3.850949 2.544465 3.516622 2.487911 2.932131 18 H 3.120926 3.486967 4.013231 4.762321 4.762235 19 H 4.211248 2.219505 2.541629 3.404868 2.790637 20 H 4.919489 3.366478 4.280632 2.790660 3.405678 21 H 4.715418 4.352716 4.797346 5.537295 5.537438 22 O 4.187015 3.498666 4.347763 3.804573 4.247739 23 O 3.387646 2.498097 2.791307 4.247457 3.804633 11 12 13 14 15 11 H 0.000000 12 H 2.917459 0.000000 13 H 2.326647 1.764749 0.000000 14 H 1.764745 2.319337 2.917132 0.000000 15 C 5.021309 5.425934 5.021881 5.426139 0.000000 16 C 3.315324 3.462209 2.714856 3.949726 2.356741 17 C 2.714324 3.949935 3.316431 3.462098 2.356729 18 H 5.409371 5.460704 5.409651 5.461216 1.098942 19 H 3.502411 3.783248 2.556297 4.475513 3.123115 20 H 2.555865 4.476172 3.504049 3.783026 3.122975 21 H 5.872882 6.439067 5.873570 6.439169 1.098947 22 O 4.080773 5.199351 4.694098 4.655614 1.439665 23 O 4.693100 4.655648 4.081120 5.199449 1.439663 16 17 18 19 20 16 C 0.000000 17 C 1.558486 0.000000 18 H 2.929686 2.929757 0.000000 19 H 1.106367 2.251284 3.869850 0.000000 20 H 2.251300 1.106366 3.869839 2.466669 0.000000 21 H 3.169438 3.169379 1.863222 3.685100 3.684854 22 O 2.385915 1.446203 2.082962 3.125541 2.017159 23 O 1.446190 2.385831 2.082976 2.017153 3.125280 21 22 23 21 H 0.000000 22 O 2.055154 0.000000 23 O 2.055134 2.310514 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): 2.0322371 1.1594072 1.0526394 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 387.5246645075 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113281167715 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=884645. 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 -0.003189765 0.000958580 -0.000586535 2 1 -0.000420714 0.000071515 -0.000070850 3 6 0.002086192 0.000171599 -0.000243527 4 1 0.000986317 -0.000160012 -0.000141080 5 6 0.002080019 -0.000165579 -0.000247488 6 1 0.000985433 0.000160279 -0.000141610 7 6 -0.003198246 -0.000954721 -0.000590297 8 1 -0.000420824 -0.000071299 -0.000070815 9 6 -0.002511329 0.000252387 0.001962191 10 6 -0.002524826 -0.000245561 0.001952612 11 1 0.000177480 0.000044921 0.000315994 12 1 -0.000451309 0.000116441 0.000479157 13 1 0.000175285 -0.000043182 0.000314660 14 1 -0.000449975 -0.000117710 0.000480974 15 6 0.002368234 -0.000001153 0.000124645 16 6 -0.000049655 0.000198210 -0.001411453 17 6 -0.000042305 -0.000204803 -0.001410925 18 1 0.000284776 0.000000113 -0.000000468 19 1 0.000016180 0.000112657 -0.000150966 20 1 0.000017150 -0.000113597 -0.000151038 21 1 0.000179862 0.000000047 0.000069067 22 8 0.001954689 0.000283903 -0.000244339 23 8 0.001947331 -0.000293035 -0.000237908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198246 RMS 0.001032780 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 = 0.000000568 at pt 24 Maximum DWI gradient std dev = 0.022160201 at pt 36 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 = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37525 # 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 0.776024 1.301567 0.095551 2 1 0 0.764479 2.407691 0.141732 3 6 0 0.642662 0.670439 1.465482 4 1 0 0.544248 1.309589 2.328709 5 6 0 0.642704 -0.670770 1.465279 6 1 0 0.544352 -1.310197 2.328304 7 6 0 0.776186 -1.301429 0.095146 8 1 0 0.764669 -2.407569 0.140930 9 6 0 2.082875 0.772941 -0.560715 10 6 0 2.083143 -0.772493 -0.560635 11 1 0 2.179777 1.165171 -1.587245 12 1 0 2.954240 -1.156277 -0.000767 13 1 0 2.180647 -1.164821 -1.587064 14 1 0 2.954098 1.157092 -0.001304 15 6 0 -2.312325 -0.000385 0.315895 16 6 0 -0.388139 -0.778784 -0.791792 17 6 0 -0.388374 0.779157 -0.791404 18 1 0 -2.156773 -0.000770 1.403879 19 1 0 -0.373857 -1.231370 -1.801269 20 1 0 -0.374432 1.232259 -1.800655 21 1 0 -3.358406 -0.000367 -0.020817 22 8 0 -1.677264 1.155908 -0.260098 23 8 0 -1.677050 -1.156118 -0.260977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107147 0.000000 3 C 1.514206 2.187510 0.000000 4 H 2.245168 2.457071 1.078591 0.000000 5 C 2.405004 3.353137 1.341209 2.162643 0.000000 6 H 3.443860 4.318825 2.162648 2.619787 1.078588 7 C 2.602996 3.709431 2.404977 3.443837 1.514204 8 H 3.709431 4.815260 3.353127 4.318822 2.187521 9 C 1.554989 2.214499 2.488010 3.317248 2.874551 10 C 2.537886 3.513654 2.874403 3.879636 2.487879 11 H 2.195661 2.556615 3.453495 4.246234 3.879584 12 H 3.285559 4.185358 3.290922 4.161131 2.779965 13 H 3.299580 4.213918 3.879641 4.912614 3.453426 14 H 2.185009 2.525646 2.780473 3.355532 3.291578 15 C 3.358798 3.910995 3.240911 3.731951 3.240786 16 C 2.543720 3.514771 2.873688 3.868872 2.483681 17 C 1.554163 2.202711 2.483625 3.299431 2.873679 18 H 3.465415 3.990917 2.879437 3.141316 2.879192 19 H 3.366886 4.279466 3.914314 4.935191 3.466700 20 H 2.218997 2.540004 3.466666 4.231027 3.914385 21 H 4.336137 4.777378 4.320603 4.739932 4.320510 22 O 2.483208 2.773182 2.931785 3.414770 3.419931 23 O 3.490687 4.338660 3.420239 4.209554 2.932027 6 7 8 9 10 6 H 0.000000 7 C 2.245177 0.000000 8 H 2.457106 1.107147 0.000000 9 C 3.879813 2.537834 3.513633 0.000000 10 C 3.317073 1.554979 2.214507 1.545435 0.000000 11 H 4.912595 3.299185 4.213501 1.103176 2.194951 12 H 3.354970 2.184991 2.525872 2.189680 1.104333 13 H 4.246022 2.195678 2.556439 2.194965 1.103169 14 H 4.161907 3.285868 4.185766 1.104329 2.189683 15 C 3.731755 3.358622 3.910632 4.547995 4.548032 16 C 3.299536 1.554178 2.202698 2.926971 2.482077 17 C 3.868844 2.543818 3.514823 2.482000 2.927331 18 H 3.140898 3.465075 3.990307 4.736336 4.736218 19 H 4.231158 2.218986 2.540044 3.404669 2.790446 20 H 4.935235 3.367129 4.279679 2.790480 3.405342 21 H 4.739783 4.336019 4.777084 5.522412 5.522503 22 O 4.209166 3.490576 4.338459 3.791527 4.236710 23 O 3.415075 2.483205 2.773022 4.236525 3.791572 11 12 13 14 15 11 H 0.000000 12 H 2.916475 0.000000 13 H 2.329992 1.764895 0.000000 14 H 1.764893 2.313368 2.916185 0.000000 15 C 5.015918 5.401209 5.016369 5.401442 0.000000 16 C 3.317514 3.455389 2.716642 3.942466 2.352736 17 C 2.716204 3.942597 3.318432 3.455316 2.352740 18 H 5.395545 5.425005 5.395736 5.425513 1.099047 19 H 3.508598 3.784663 2.564333 4.474361 3.123359 20 H 2.563986 4.474902 3.509991 3.784498 3.123239 21 H 5.872277 6.417634 5.872835 6.417772 1.098936 22 O 4.078991 5.183075 4.693623 4.638587 1.439473 23 O 4.692812 4.638594 4.079266 5.183233 1.439470 16 17 18 19 20 16 C 0.000000 17 C 1.557941 0.000000 18 H 2.924781 2.924858 0.000000 19 H 1.106383 2.249946 3.868610 0.000000 20 H 2.249952 1.106382 3.868609 2.463629 0.000000 21 H 3.165884 3.165842 1.863781 3.686857 3.686637 22 O 2.384863 1.444114 2.082464 3.126207 2.019038 23 O 1.444104 2.384812 2.082476 2.019029 3.125982 21 22 23 21 H 0.000000 22 O 2.054377 0.000000 23 O 2.054360 2.312026 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): 2.0299664 1.1649276 1.0565790 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 387.7804828594 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000580 0.000001 0.000715 Rot= 1.000000 -0.000001 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113821468890 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=884645. 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 -0.001177954 0.000245188 -0.000120177 2 1 -0.000162754 0.000002366 -0.000011318 3 6 0.001125374 0.000108548 0.000070159 4 1 0.000395046 -0.000115758 -0.000148480 5 6 0.001121901 -0.000104824 0.000068676 6 1 0.000394263 0.000115781 -0.000148265 7 6 -0.001180753 -0.000243492 -0.000120929 8 1 -0.000162578 -0.000002374 -0.000011129 9 6 -0.000750826 0.000109995 0.001073216 10 6 -0.000758204 -0.000106079 0.001064526 11 1 0.000054157 -0.000007897 0.000154126 12 1 -0.000148826 0.000026882 0.000167327 13 1 0.000052280 0.000009009 0.000152324 14 1 -0.000149014 -0.000028011 0.000169100 15 6 0.001093694 -0.000000409 0.000536082 16 6 -0.000226921 0.000016401 -0.000963049 17 6 -0.000222943 -0.000020283 -0.000963032 18 1 0.000228213 0.000000099 0.000009879 19 1 -0.000011603 -0.000005990 -0.000072391 20 1 -0.000011014 0.000005538 -0.000072439 21 1 0.000065465 0.000000051 0.000173913 22 8 0.000218663 0.000041639 -0.000506314 23 8 0.000214336 -0.000046383 -0.000501804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180753 RMS 0.000445088 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032246205 at pt 49 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 = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63031 # 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 0.768198 1.302465 0.094511 2 1 0 0.752030 2.408539 0.140410 3 6 0 0.650810 0.670502 1.465660 4 1 0 0.573989 1.309242 2.331113 5 6 0 0.650837 -0.670802 1.465448 6 1 0 0.574046 -1.309822 2.330695 7 6 0 0.768349 -1.302316 0.094101 8 1 0 0.752262 -2.408406 0.139637 9 6 0 2.079022 0.773440 -0.552180 10 6 0 2.079216 -0.772959 -0.552222 11 1 0 2.186077 1.165615 -1.577360 12 1 0 2.945577 -1.155558 0.016007 13 1 0 2.186659 -1.165064 -1.577383 14 1 0 2.945451 1.156230 0.015814 15 6 0 -2.300849 -0.000384 0.326100 16 6 0 -0.390246 -0.778821 -0.798261 17 6 0 -0.390447 0.779148 -0.797886 18 1 0 -2.118073 -0.000746 1.410188 19 1 0 -0.373985 -1.232311 -1.807182 20 1 0 -0.374492 1.233129 -1.806589 21 1 0 -3.354846 -0.000366 0.014908 22 8 0 -1.679556 1.154822 -0.267503 23 8 0 -1.679370 -1.155057 -0.268331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107144 0.000000 3 C 1.514335 2.187992 0.000000 4 H 2.245028 2.457505 1.078377 0.000000 5 C 2.405624 3.353850 1.341304 2.162373 0.000000 6 H 3.444163 4.319171 2.162374 2.619064 1.078376 7 C 2.604782 3.711180 2.405619 3.444159 1.514335 8 H 3.711180 4.816945 3.353849 4.319173 2.187996 9 C 1.554457 2.216785 2.474281 3.296299 2.862931 10 C 2.538585 3.516118 2.862826 3.861980 2.474206 11 H 2.196420 2.559704 3.444148 4.230321 3.871444 12 H 3.284664 4.186873 3.271383 4.130301 2.757119 13 H 3.300903 4.216588 3.871466 4.898901 3.444106 14 H 2.183577 2.528813 2.757420 3.317808 3.271810 15 C 3.342170 3.893259 3.234343 3.741643 3.234196 16 C 2.543774 3.513568 2.882651 3.883650 2.493973 17 C 1.553284 2.200130 2.493925 3.316891 2.882587 18 H 3.429274 3.956575 2.849625 3.132310 2.849366 19 H 3.368398 4.279815 3.922040 4.948093 3.475005 20 H 2.219173 2.538001 3.474969 4.245702 3.922051 21 H 4.324719 4.762878 4.312774 4.745063 4.312661 22 O 2.478780 2.766010 2.944321 3.443126 3.430270 23 O 3.487357 4.333359 3.430617 4.231726 2.944546 6 7 8 9 10 6 H 0.000000 7 C 2.245031 0.000000 8 H 2.457516 1.107143 0.000000 9 C 3.862111 2.538564 3.516113 0.000000 10 C 3.296205 1.554453 2.216791 1.546399 0.000000 11 H 4.898911 3.300670 4.216341 1.102840 2.195540 12 H 3.317490 2.183566 2.528942 2.189700 1.104467 13 H 4.230195 2.196429 2.559600 2.195547 1.102835 14 H 4.130817 3.284867 4.187128 1.104466 2.189703 15 C 3.741397 3.341980 3.892920 4.533592 4.533574 16 C 3.316955 1.553287 2.200120 2.927005 2.481695 17 C 3.883563 2.543804 3.513578 2.481669 2.927220 18 H 3.131855 3.428936 3.956001 4.697431 4.697297 19 H 4.245797 2.219167 2.538057 3.408124 2.793586 20 H 4.948075 3.368559 4.279971 2.793669 3.408593 21 H 4.744864 4.324590 4.762620 5.517906 5.517931 22 O 4.231291 3.487195 4.333140 3.788589 4.233884 23 O 3.443366 2.478784 2.765891 4.233814 3.788609 11 12 13 14 15 11 H 0.000000 12 H 2.916077 0.000000 13 H 2.330680 1.764918 0.000000 14 H 1.764920 2.311788 2.915896 0.000000 15 C 5.011509 5.381039 5.011733 5.381236 0.000000 16 C 3.320432 3.454372 2.719680 3.941322 2.349586 17 C 2.719451 3.941391 3.321002 3.454348 2.349606 18 H 5.367639 5.377535 5.367675 5.377931 1.099388 19 H 3.515222 3.788061 2.571815 4.477399 3.127513 20 H 2.571695 4.477783 3.516157 3.788019 3.127423 21 H 5.881892 6.405451 5.882193 6.405580 1.098976 22 O 4.081539 5.177846 4.695240 4.633677 1.439747 23 O 4.694758 4.633679 4.081654 5.178007 1.439742 16 17 18 19 20 16 C 0.000000 17 C 1.557969 0.000000 18 H 2.909989 2.910071 0.000000 19 H 1.106272 2.250537 3.861355 0.000000 20 H 2.250537 1.106271 3.861370 2.465440 0.000000 21 H 3.171133 3.171109 1.864515 3.704487 3.704304 22 O 2.383904 1.443690 2.083814 3.126265 2.019434 23 O 1.443682 2.383883 2.083824 2.019420 3.126081 21 22 23 21 H 0.000000 22 O 2.054461 0.000000 23 O 2.054448 2.309880 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): 2.0281870 1.1668991 1.0586620 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 387.8801400113 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000821 0.000001 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=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.114008504257 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=884645. 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=9.17D-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=5.91D-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 -0.000132309 -0.000001972 0.000036589 2 1 -0.000016033 -0.000010207 0.000003683 3 6 0.000103867 0.000051992 0.000077084 4 1 0.000051502 -0.000052642 -0.000091159 5 6 0.000104483 -0.000051331 0.000076662 6 1 0.000051536 0.000052529 -0.000090904 7 6 -0.000132344 0.000002206 0.000036758 8 1 -0.000015895 0.000010048 0.000003754 9 6 -0.000028054 0.000021632 0.000181872 10 6 -0.000030856 -0.000019815 0.000176910 11 1 0.000010291 -0.000005451 0.000042550 12 1 -0.000026301 0.000004655 0.000015668 13 1 0.000009447 0.000005764 0.000040810 14 1 -0.000027209 -0.000005461 0.000016305 15 6 0.000458019 0.000000462 0.000507571 16 6 -0.000049651 -0.000007660 -0.000127614 17 6 -0.000048536 0.000006021 -0.000128360 18 1 0.000121407 0.000000182 -0.000160506 19 1 0.000007212 -0.000000592 -0.000007640 20 1 0.000007438 0.000000330 -0.000007731 21 1 0.000189330 0.000000048 0.000187761 22 8 -0.000303321 -0.000197745 -0.000396815 23 8 -0.000304023 0.000197004 -0.000393246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507571 RMS 0.000140847 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088230549 at pt 39 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 = 0.24029 NET REACTION COORDINATE UP TO THIS POINT = 4.87060 # 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 0.765390 1.302443 0.094439 2 1 0 0.748574 2.408499 0.140373 3 6 0 0.649240 0.670509 1.465718 4 1 0 0.575749 1.309248 2.331222 5 6 0 0.649314 -0.670847 1.465489 6 1 0 0.575896 -1.309887 2.330777 7 6 0 0.765577 -1.302308 0.094000 8 1 0 0.748903 -2.408380 0.139566 9 6 0 2.078351 0.773540 -0.548139 10 6 0 2.078495 -0.773010 -0.548337 11 1 0 2.188972 1.165797 -1.572814 12 1 0 2.942996 -1.155617 0.022683 13 1 0 2.189276 -1.164987 -1.573100 14 1 0 2.942831 1.156161 0.022904 15 6 0 -2.285081 -0.000346 0.342914 16 6 0 -0.390560 -0.779180 -0.801763 17 6 0 -0.390731 0.779455 -0.801426 18 1 0 -2.063918 -0.000631 1.420159 19 1 0 -0.372013 -1.233202 -1.810239 20 1 0 -0.372396 1.233915 -1.809708 21 1 0 -3.349284 -0.000359 0.068943 22 8 0 -1.683392 1.152216 -0.276733 23 8 0 -1.683203 -1.152443 -0.277396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187925 0.000000 4 H 2.244818 2.457242 1.078187 0.000000 5 C 2.405644 3.353826 1.341355 2.162332 0.000000 6 H 3.444037 4.319037 2.162331 2.619136 1.078187 7 C 2.604751 3.711135 2.405649 3.444041 1.514345 8 H 3.711135 4.816879 3.353829 4.319039 2.187924 9 C 1.554513 2.217080 2.471557 3.291734 2.860611 10 C 2.538683 3.516392 2.860583 3.858226 2.471536 11 H 2.196586 2.560090 3.442202 4.226649 3.869766 12 H 3.284689 4.187155 3.267782 4.124169 2.752757 13 H 3.300962 4.216802 3.869776 4.895819 3.442191 14 H 2.183521 2.529212 2.752840 3.309810 3.267909 15 C 3.326315 3.878996 3.212627 3.721928 3.212540 16 C 2.544122 3.513765 2.885178 3.887272 2.496699 17 C 1.553289 2.199724 2.496667 3.320881 2.885129 18 H 3.385339 3.918146 2.795305 3.084423 2.795151 19 H 3.369122 4.280489 3.924152 4.951163 3.477032 20 H 2.219241 2.537526 3.477007 4.248759 3.924146 21 H 4.316073 4.753960 4.288267 4.715810 4.288202 22 O 2.481305 2.768877 2.951161 3.453956 3.435173 23 O 3.487168 4.332249 3.435388 4.238830 2.951308 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457239 1.107136 0.000000 9 C 3.858264 2.538673 3.516389 0.000000 10 C 3.291708 1.554512 2.217084 1.546551 0.000000 11 H 4.895819 3.300888 4.216727 1.102751 2.195616 12 H 3.309722 2.183519 2.529253 2.189771 1.104452 13 H 4.226612 2.196588 2.560064 2.195618 1.102750 14 H 4.124325 3.284746 4.187229 1.104452 2.189771 15 C 3.721785 3.326196 3.878793 4.520222 4.520192 16 C 3.320918 1.553290 2.199720 2.927591 2.482035 17 C 3.887212 2.544125 3.513762 2.482046 2.927675 18 H 3.084153 3.385130 3.917798 4.651014 4.650928 19 H 4.248816 2.219238 2.537566 3.409428 2.794488 20 H 4.951142 3.369201 4.280572 2.794578 3.409644 21 H 4.715697 4.315991 4.753808 5.517149 5.517138 22 O 4.238567 3.487059 4.332114 3.790484 4.234626 23 O 3.454111 2.481314 2.768822 4.234620 3.790482 11 12 13 14 15 11 H 0.000000 12 H 2.916012 0.000000 13 H 2.330784 1.764853 0.000000 14 H 1.764855 2.311779 2.915957 0.000000 15 C 5.004703 5.363766 5.004735 5.363858 0.000000 16 C 3.321362 3.454564 2.720177 3.941716 2.346503 17 C 2.720141 3.941750 3.321562 3.454571 2.346522 18 H 5.329682 5.325046 5.329633 5.325225 1.099713 19 H 3.517131 3.788788 2.573148 4.478579 3.133023 20 H 2.573202 4.478766 3.517511 3.788832 3.132977 21 H 5.893010 6.397620 5.893073 6.397685 1.098904 22 O 4.083529 5.178727 4.695483 4.635919 1.440274 23 O 4.695326 4.635922 4.083516 5.178806 1.440268 16 17 18 19 20 16 C 0.000000 17 C 1.558635 0.000000 18 H 2.888460 2.888517 0.000000 19 H 1.106121 2.251409 3.849318 0.000000 20 H 2.251407 1.106120 3.849336 2.467117 0.000000 21 H 3.180996 3.180989 1.864927 3.730331 3.730231 22 O 2.382722 1.444032 2.086456 3.124352 2.018761 23 O 1.444026 2.382713 2.086458 2.018750 3.124244 21 22 23 21 H 0.000000 22 O 2.055022 0.000000 23 O 2.055012 2.304659 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): 2.0267721 1.1685036 1.0611408 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 387.9877507494 Hartrees. Integral buffers will be 262144 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:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Cyclohexadiene_dioxole_TS_freeze_pm6_IRC.chk" B after Tr= 0.000697 0.000001 0.000951 Rot= 1.000000 -0.000002 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=906119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.114056284089 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=884645. 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 -0.000014410 0.000001272 -0.000009615 2 1 -0.000000656 -0.000000645 -0.000000538 3 6 -0.000016214 0.000007605 -0.000003124 4 1 -0.000001828 -0.000000782 -0.000002442 5 6 -0.000015756 -0.000008478 -0.000003314 6 1 -0.000001746 0.000000737 -0.000002533 7 6 -0.000014057 -0.000001506 -0.000009884 8 1 -0.000000571 0.000000582 -0.000000597 9 6 0.000000876 0.000002039 0.000022358 10 6 0.000000731 -0.000001190 0.000021381 11 1 0.000000968 -0.000000825 0.000005328 12 1 -0.000003382 0.000000650 0.000001635 13 1 0.000000928 0.000000866 0.000004791 14 1 -0.000003785 -0.000000820 0.000001611 15 6 0.000049993 0.000001530 0.000035563 16 6 -0.000032586 -0.000007722 -0.000035633 17 6 -0.000032599 0.000007615 -0.000036092 18 1 -0.000056299 0.000000348 -0.000373322 19 1 0.000004014 0.000003608 -0.000000882 20 1 0.000004168 -0.000003740 -0.000000846 21 1 0.000384902 0.000000252 0.000095174 22 8 -0.000126667 -0.000216523 0.000144496 23 8 -0.000126022 0.000215128 0.000146484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384902 RMS 0.000083245 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 = 0.000000808 at pt 23 Maximum DWI gradient std dev = 0.428060624 at pt 139 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 = 0.25109 NET REACTION COORDINATE UP TO THIS POINT = 5.12168 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000331 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 -0.10790 -5.12168 2 -0.10785 -4.87060 3 -0.10767 -4.63031 4 -0.10712 -4.37525 5 -0.10601 -4.12207 6 -0.10390 -3.86684 7 -0.10037 -3.60964 8 -0.09540 -3.35196 9 -0.08916 -3.09417 10 -0.08185 -2.83633 11 -0.07370 -2.57848 12 -0.06493 -2.32063 13 -0.05572 -2.06277 14 -0.04628 -1.80492 15 -0.03683 -1.54708 16 -0.02760 -1.28924 17 -0.01890 -1.03140 18 -0.01118 -0.77357 19 -0.00506 -0.51572 20 -0.00122 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25779 23 -0.00328 0.51555 24 -0.00630 0.77333 25 -0.00961 1.03112 26 -0.01298 1.28892 27 -0.01626 1.54674 28 -0.01940 1.80457 29 -0.02234 2.06242 30 -0.02507 2.32027 31 -0.02759 2.57813 32 -0.02990 2.83599 33 -0.03201 3.09386 34 -0.03392 3.35173 35 -0.03565 3.60959 36 -0.03720 3.86746 37 -0.03860 4.12532 38 -0.03985 4.38318 39 -0.04098 4.64103 40 -0.04198 4.89888 41 -0.04288 5.15672 42 -0.04368 5.41456 43 -0.04440 5.67240 44 -0.04504 5.93025 45 -0.04562 6.18810 46 -0.04614 6.44595 47 -0.04661 6.70381 48 -0.04703 6.96169 49 -0.04741 7.21956 50 -0.04775 7.47744 51 -0.04806 7.73533 52 -0.04833 7.99322 53 -0.04858 8.25111 54 -0.04880 8.50900 55 -0.04899 8.76689 56 -0.04916 9.02478 57 -0.04931 9.28267 58 -0.04945 9.54057 59 -0.04956 9.79846 60 -0.04966 10.05636 61 -0.04975 10.31425 62 -0.04983 10.57215 63 -0.04989 10.83005 64 -0.04994 11.08794 65 -0.04999 11.34583 66 -0.05003 11.60368 -------------------------------------------------------------------------- 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 0.765390 1.302443 0.094439 2 1 0 0.748574 2.408499 0.140373 3 6 0 0.649240 0.670509 1.465718 4 1 0 0.575749 1.309248 2.331222 5 6 0 0.649314 -0.670847 1.465489 6 1 0 0.575896 -1.309887 2.330777 7 6 0 0.765577 -1.302308 0.094000 8 1 0 0.748903 -2.408380 0.139566 9 6 0 2.078351 0.773540 -0.548139 10 6 0 2.078495 -0.773010 -0.548337 11 1 0 2.188972 1.165797 -1.572814 12 1 0 2.942996 -1.155617 0.022683 13 1 0 2.189276 -1.164987 -1.573100 14 1 0 2.942831 1.156161 0.022904 15 6 0 -2.285081 -0.000346 0.342914 16 6 0 -0.390560 -0.779180 -0.801763 17 6 0 -0.390731 0.779455 -0.801426 18 1 0 -2.063918 -0.000631 1.420159 19 1 0 -0.372013 -1.233202 -1.810239 20 1 0 -0.372396 1.233915 -1.809708 21 1 0 -3.349284 -0.000359 0.068943 22 8 0 -1.683392 1.152216 -0.276733 23 8 0 -1.683203 -1.152443 -0.277396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187925 0.000000 4 H 2.244818 2.457242 1.078187 0.000000 5 C 2.405644 3.353826 1.341355 2.162332 0.000000 6 H 3.444037 4.319037 2.162331 2.619136 1.078187 7 C 2.604751 3.711135 2.405649 3.444041 1.514345 8 H 3.711135 4.816879 3.353829 4.319039 2.187924 9 C 1.554513 2.217080 2.471557 3.291734 2.860611 10 C 2.538683 3.516392 2.860583 3.858226 2.471536 11 H 2.196586 2.560090 3.442202 4.226649 3.869766 12 H 3.284689 4.187155 3.267782 4.124169 2.752757 13 H 3.300962 4.216802 3.869776 4.895819 3.442191 14 H 2.183521 2.529212 2.752840 3.309810 3.267909 15 C 3.326315 3.878996 3.212627 3.721928 3.212540 16 C 2.544122 3.513765 2.885178 3.887272 2.496699 17 C 1.553289 2.199724 2.496667 3.320881 2.885129 18 H 3.385339 3.918146 2.795305 3.084423 2.795151 19 H 3.369122 4.280489 3.924152 4.951163 3.477032 20 H 2.219241 2.537526 3.477007 4.248759 3.924146 21 H 4.316073 4.753960 4.288267 4.715810 4.288202 22 O 2.481305 2.768877 2.951161 3.453956 3.435173 23 O 3.487168 4.332249 3.435388 4.238830 2.951308 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457239 1.107136 0.000000 9 C 3.858264 2.538673 3.516389 0.000000 10 C 3.291708 1.554512 2.217084 1.546551 0.000000 11 H 4.895819 3.300888 4.216727 1.102751 2.195616 12 H 3.309722 2.183519 2.529253 2.189771 1.104452 13 H 4.226612 2.196588 2.560064 2.195618 1.102750 14 H 4.124325 3.284746 4.187229 1.104452 2.189771 15 C 3.721785 3.326196 3.878793 4.520222 4.520192 16 C 3.320918 1.553290 2.199720 2.927591 2.482035 17 C 3.887212 2.544125 3.513762 2.482046 2.927675 18 H 3.084153 3.385130 3.917798 4.651014 4.650928 19 H 4.248816 2.219238 2.537566 3.409428 2.794488 20 H 4.951142 3.369201 4.280572 2.794578 3.409644 21 H 4.715697 4.315991 4.753808 5.517149 5.517138 22 O 4.238567 3.487059 4.332114 3.790484 4.234626 23 O 3.454111 2.481314 2.768822 4.234620 3.790482 11 12 13 14 15 11 H 0.000000 12 H 2.916012 0.000000 13 H 2.330784 1.764853 0.000000 14 H 1.764855 2.311779 2.915957 0.000000 15 C 5.004703 5.363766 5.004735 5.363858 0.000000 16 C 3.321362 3.454564 2.720177 3.941716 2.346503 17 C 2.720141 3.941750 3.321562 3.454571 2.346522 18 H 5.329682 5.325046 5.329633 5.325225 1.099713 19 H 3.517131 3.788788 2.573148 4.478579 3.133023 20 H 2.573202 4.478766 3.517511 3.788832 3.132977 21 H 5.893010 6.397620 5.893073 6.397685 1.098904 22 O 4.083529 5.178727 4.695483 4.635919 1.440274 23 O 4.695326 4.635922 4.083516 5.178806 1.440268 16 17 18 19 20 16 C 0.000000 17 C 1.558635 0.000000 18 H 2.888460 2.888517 0.000000 19 H 1.106121 2.251409 3.849318 0.000000 20 H 2.251407 1.106120 3.849336 2.467117 0.000000 21 H 3.180996 3.180989 1.864927 3.730331 3.730231 22 O 2.382722 1.444032 2.086456 3.124352 2.018761 23 O 1.444026 2.382713 2.086458 2.018750 3.124244 21 22 23 21 H 0.000000 22 O 2.055022 0.000000 23 O 2.055012 2.304659 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): 2.0267721 1.1685036 1.0611408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122501 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159074 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854599 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159097 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 4.122500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858973 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271159 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858615 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773293 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899107 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883922 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.862705 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862710 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865742 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483927 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483918 Mulliken charges: 1 1 C -0.122501 2 H 0.141026 3 C -0.159074 4 H 0.145401 5 C -0.159097 6 H 0.145401 7 C -0.122500 8 H 0.141027 9 C -0.271159 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.132150 14 H 0.141385 15 C 0.226707 16 C 0.100889 17 C 0.100893 18 H 0.116078 19 H 0.137295 20 H 0.137290 21 H 0.134258 22 O -0.483927 23 O -0.483918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018524 3 C -0.013674 5 C -0.013697 7 C 0.018526 9 C 0.002377 10 C 0.002378 15 C 0.477044 16 C 0.238183 17 C 0.238182 22 O -0.483927 23 O -0.483918 APT charges: 1 1 C -0.122501 2 H 0.141026 3 C -0.159074 4 H 0.145401 5 C -0.159097 6 H 0.145401 7 C -0.122500 8 H 0.141027 9 C -0.271159 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.132150 14 H 0.141385 15 C 0.226707 16 C 0.100889 17 C 0.100893 18 H 0.116078 19 H 0.137295 20 H 0.137290 21 H 0.134258 22 O -0.483927 23 O -0.483918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018524 3 C -0.013674 5 C -0.013697 7 C 0.018526 9 C 0.002377 10 C 0.002378 15 C 0.477044 16 C 0.238183 17 C 0.238182 22 O -0.483927 23 O -0.483918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2727 Y= 0.0001 Z= -0.0530 Tot= 2.2733 N-N= 3.879877507494D+02 E-N=-6.995777278494D+02 KE=-3.767439831040D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.001 61.820 -5.064 0.003 43.106 This type of calculation cannot be archived. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 02:36:45 2017.