Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Oct-2017 ****************************************** %chk=H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) 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 -2.40386 0.00025 0.3281 C -0.62238 -0.69988 -0.95564 C -0.62232 0.6994 -0.95611 H -2.23753 0.00051 1.41328 H -0.29525 -1.41474 -1.68627 H -0.2948 1.41389 -1.6869 H -3.44941 0.0003 -0.00441 O -1.74895 1.16428 -0.24423 O -1.74922 -1.1642 -0.24365 C 0.9908 1.35674 0.2906 C 2.08119 0.77083 -0.57435 C 2.08084 -0.77173 -0.57386 C 0.99003 -1.3566 0.2913 C 0.59999 -0.70346 1.45277 C 0.60035 0.70447 1.45234 H 0.83659 2.4301 0.1881 H 2.0188 1.15621 -1.60883 H 2.0184 -1.15777 -1.60809 H 0.83526 -2.42995 0.18941 H 0.1379 -1.24854 2.27056 H 0.13847 1.25024 2.2698 H 3.0548 1.13637 -0.18265 H 3.05423 -1.13745 -0.1818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403855 0.000254 0.328097 2 6 0 -0.622376 -0.699879 -0.955641 3 6 0 -0.622323 0.699402 -0.956107 4 1 0 -2.237525 0.000509 1.413276 5 1 0 -0.295252 -1.414736 -1.686269 6 1 0 -0.294800 1.413888 -1.686896 7 1 0 -3.449409 0.000302 -0.004412 8 8 0 -1.748952 1.164281 -0.244231 9 8 0 -1.749220 -1.164199 -0.243648 10 6 0 0.990801 1.356743 0.290597 11 6 0 2.081192 0.770828 -0.574353 12 6 0 2.080839 -0.771729 -0.573859 13 6 0 0.990032 -1.356604 0.291296 14 6 0 0.599989 -0.703461 1.452767 15 6 0 0.600350 0.704474 1.452341 16 1 0 0.836590 2.430098 0.188096 17 1 0 2.018802 1.156206 -1.608831 18 1 0 2.018400 -1.157772 -1.608086 19 1 0 0.835264 -2.429947 0.189409 20 1 0 0.137903 -1.248535 2.270564 21 1 0 0.138472 1.250241 2.269803 22 1 0 3.054797 1.136374 -0.182649 23 1 0 3.054234 -1.137446 -0.181801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304742 0.000000 3 C 2.304744 1.399281 0.000000 4 H 1.097852 2.951443 2.951492 0.000000 5 H 3.241307 1.073242 2.260463 3.922056 0.000000 6 H 3.241400 2.260542 1.073226 3.922102 2.828624 7 H 1.097153 3.063855 3.063801 1.865074 3.844435 8 O 1.453071 2.291369 1.411444 2.083362 3.293030 9 O 1.453062 1.411490 2.291398 2.083359 2.063479 10 C 3.655839 2.895711 2.142087 3.677209 3.639097 11 C 4.639380 3.101232 2.731269 4.816158 3.414752 12 C 4.639177 2.730987 3.101197 4.815945 2.701245 13 C 3.655255 2.141495 2.895318 3.676645 2.359258 14 C 3.283775 2.700855 3.043804 2.923802 3.340796 15 C 3.284067 3.043952 2.701033 2.924146 3.891533 16 H 4.052681 3.637784 2.536323 4.105381 4.424597 17 H 4.964656 3.293559 2.758670 5.346502 3.459853 18 H 4.964491 2.758450 3.293568 5.346320 2.329191 19 H 4.051790 2.535545 3.637251 4.104510 2.413895 20 H 3.434121 3.359679 3.844972 2.817395 3.983939 21 H 3.434547 3.845172 3.359870 2.817948 4.789648 22 H 5.598974 4.182217 3.782908 5.643212 4.471226 23 H 5.598669 3.782559 4.182180 5.642865 3.682305 6 7 8 9 10 6 H 0.000000 7 H 3.844546 0.000000 8 O 2.063527 2.074588 0.000000 9 O 3.293150 2.074594 2.328480 0.000000 10 C 2.359346 4.652142 2.798094 3.761420 0.000000 11 C 2.701225 5.613029 3.864426 4.304155 1.510095 12 C 3.414591 5.612837 4.303962 3.864249 2.542806 13 C 3.638635 4.651588 3.760809 2.797622 2.713347 14 C 3.891182 4.360766 3.447577 2.934090 2.397460 15 C 3.340564 4.361025 2.934110 3.448013 1.388364 16 H 2.414192 4.930594 2.911053 4.448796 1.089210 17 H 2.329216 5.814775 4.007264 4.630982 2.169062 18 H 3.459847 5.814623 4.630872 4.007080 3.314173 19 H 4.424097 4.929716 4.447999 2.910191 3.791234 20 H 4.789282 4.427631 3.963092 3.144775 3.381594 21 H 3.983713 4.428012 3.144857 3.963627 2.157560 22 H 3.682333 6.605083 4.804225 5.326813 2.128991 23 H 4.471090 6.604794 5.326579 4.803927 3.271375 11 12 13 14 15 11 C 0.000000 12 C 1.542557 0.000000 13 C 2.542822 1.510110 0.000000 14 C 2.911478 2.510934 1.388432 0.000000 15 C 2.510933 2.911445 2.397482 1.407935 0.000000 16 H 2.209873 3.518583 3.791214 3.387413 2.152186 17 H 1.105691 2.189052 3.314071 3.852892 3.403945 18 H 2.189074 1.105691 2.169038 3.403984 3.852926 19 H 3.518612 2.209914 1.089220 2.152250 3.387444 20 H 3.993464 3.477512 2.157615 1.086012 2.167393 21 H 3.477531 3.993440 3.381610 2.167371 1.086019 22 H 1.111289 2.177727 3.271516 3.476444 2.980611 23 H 2.177709 1.111286 2.129033 2.980516 3.476296 16 17 18 19 20 16 H 0.000000 17 H 2.499875 0.000000 18 H 4.182793 2.313978 0.000000 19 H 4.860045 4.182693 2.499846 0.000000 20 H 4.284528 4.936625 4.311430 2.492640 0.000000 21 H 2.492576 4.311413 4.936667 4.284547 2.498776 22 H 2.594536 1.762860 2.892939 4.217037 4.496033 23 H 4.216887 2.892987 1.762854 2.594645 3.812010 21 22 23 21 H 0.000000 22 H 3.812143 0.000000 23 H 4.495896 2.273820 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): 1.9533950 1.0815394 0.9943840 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 382.1488759315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376727359E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.98D-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 -- -1.16557 -1.08677 -1.05741 -0.96429 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86782 -0.80106 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65828 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50293 -0.49929 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38878 -0.30845 -0.29897 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11345 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18862 0.19229 Alpha virt. eigenvalues -- 0.19975 0.20749 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21913 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 3.786541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993852 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993828 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873673 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825330 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871903 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425873 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425931 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.096741 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.264539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264587 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.096563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174544 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867937 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870739 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870736 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867938 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856683 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856693 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857823 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857818 Mulliken charges: 1 1 C 0.213459 2 C 0.006148 3 C 0.006172 4 H 0.126327 5 H 0.174654 6 H 0.174670 7 H 0.128097 8 O -0.425873 9 O -0.425931 10 C -0.096741 11 C -0.264539 12 C -0.264587 13 C -0.096563 14 C -0.174544 15 C -0.174380 16 H 0.132063 17 H 0.129261 18 H 0.129264 19 H 0.132062 20 H 0.143317 21 H 0.143307 22 H 0.142177 23 H 0.142182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467882 2 C 0.180802 3 C 0.180843 8 O -0.425873 9 O -0.425931 10 C 0.035322 11 C 0.006899 12 C 0.006860 13 C 0.035498 14 C -0.031227 15 C -0.031074 APT charges: 1 1 C 0.213459 2 C 0.006148 3 C 0.006172 4 H 0.126327 5 H 0.174654 6 H 0.174670 7 H 0.128097 8 O -0.425873 9 O -0.425931 10 C -0.096741 11 C -0.264539 12 C -0.264587 13 C -0.096563 14 C -0.174544 15 C -0.174380 16 H 0.132063 17 H 0.129261 18 H 0.129264 19 H 0.132062 20 H 0.143317 21 H 0.143307 22 H 0.142177 23 H 0.142182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467882 2 C 0.180802 3 C 0.180843 8 O -0.425873 9 O -0.425931 10 C 0.035322 11 C 0.006899 12 C 0.006860 13 C 0.035498 14 C -0.031227 15 C -0.031074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= -0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821488759315D+02 E-N=-6.880900183121D+02 KE=-3.752908978189D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.141 0.005 83.066 0.875 -0.009 68.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001744 -0.000004984 -0.000010836 2 6 0.000035066 -0.000132149 0.000025964 3 6 0.000034533 0.000131183 0.000036190 4 1 0.000000559 0.000001508 0.000000428 5 1 -0.000005066 -0.000005503 -0.000014622 6 1 -0.000010860 0.000003773 -0.000011962 7 1 -0.000000434 -0.000000844 0.000000886 8 8 -0.000011394 0.000011544 -0.000000420 9 8 -0.000014065 0.000002305 0.000003611 10 6 -0.000020422 -0.000011533 -0.000040717 11 6 0.000007429 0.000003831 0.000003368 12 6 0.000010510 -0.000008911 0.000002622 13 6 -0.000039097 0.000032286 -0.000013801 14 6 -0.000006712 0.000024235 -0.000017692 15 6 -0.000019582 -0.000047793 0.000011992 16 1 0.000001905 0.000004721 0.000004183 17 1 -0.000001850 0.000002033 0.000000943 18 1 0.000001235 0.000001670 -0.000001160 19 1 0.000011880 -0.000005320 0.000013386 20 1 0.000011103 -0.000000747 0.000002493 21 1 0.000011340 0.000001405 0.000005045 22 1 0.000002023 -0.000002217 -0.000001208 23 1 0.000000157 -0.000000491 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132149 RMS 0.000026909 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 -2.366880 0.000250 0.324435 2 6 0 -0.597281 -0.692851 -0.971234 3 6 0 -0.597220 0.692361 -0.971688 4 1 0 -2.199861 0.000502 1.409485 5 1 0 -0.242762 -1.421531 -1.674617 6 1 0 -0.242312 1.420669 -1.675242 7 1 0 -3.412421 0.000297 -0.007919 8 8 0 -1.711192 1.164686 -0.247679 9 8 0 -1.711459 -1.164614 -0.247097 10 6 0 1.041025 1.360662 0.299187 11 6 0 2.118298 0.770712 -0.578481 12 6 0 2.117945 -0.771623 -0.577987 13 6 0 1.040262 -1.360531 0.299897 14 6 0 0.639201 -0.709095 1.445542 15 6 0 0.639564 0.710094 1.445113 16 1 0 0.875945 2.431157 0.184005 17 1 0 2.052802 1.156607 -1.612267 18 1 0 2.052397 -1.158181 -1.611522 19 1 0 0.874605 -2.431011 0.185310 20 1 0 0.165065 -1.245979 2.262088 21 1 0 0.165635 1.247678 2.261327 22 1 0 3.094191 1.135511 -0.189934 23 1 0 3.093631 -1.136596 -0.189089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300137 0.000000 3 C 2.300142 1.385213 0.000000 4 H 1.097828 2.952427 2.952475 0.000000 5 H 3.244927 1.073036 2.255724 3.919706 0.000000 6 H 3.245011 2.255793 1.073024 3.919746 2.842200 7 H 1.097094 3.055068 3.055022 1.865297 3.853078 8 O 1.453669 2.283588 1.410040 2.083342 3.298629 9 O 1.453662 1.410080 2.283620 2.083338 2.064192 10 C 3.669493 2.918035 2.178439 3.685938 3.644806 11 C 4.639579 3.109766 2.744957 4.815779 3.403241 12 C 4.639376 2.744686 3.109722 4.815565 2.682894 13 C 3.668916 2.177870 2.917644 3.685376 2.355543 14 C 3.285814 2.714766 3.055457 2.926619 3.319762 15 C 3.286107 3.055613 2.714936 2.926965 3.880083 16 H 4.055238 3.642033 2.555241 4.107368 4.421447 17 H 4.962012 3.294595 2.765589 5.343473 3.452578 18 H 4.961845 2.765374 3.294596 5.343288 2.311080 19 H 4.054332 2.554455 3.641478 4.106483 2.393092 20 H 3.423204 3.367713 3.846498 2.805980 3.961665 21 H 3.423633 3.846706 3.367894 2.806538 4.773167 22 H 5.601491 4.192888 3.799215 5.645651 4.458476 23 H 5.601188 3.798880 4.192842 5.645307 3.663264 6 7 8 9 10 6 H 0.000000 7 H 3.853183 0.000000 8 O 2.064237 2.075443 0.000000 9 O 3.298739 2.075451 2.329300 0.000000 10 C 2.355616 4.666700 2.812858 3.775131 0.000000 11 C 2.682873 5.613193 3.863890 4.303759 1.509589 12 C 3.403076 5.613001 4.303567 3.863711 2.544765 13 C 3.644345 4.666154 3.774528 2.812393 2.721193 14 C 3.879723 4.362502 3.449985 2.932256 2.399892 15 C 3.319524 4.362762 2.932278 3.450422 1.377518 16 H 2.393405 4.933153 2.912659 4.450852 1.089256 17 H 2.311112 5.812026 4.003725 4.628327 2.172323 18 H 3.452567 5.811871 4.628216 4.003537 3.319375 19 H 4.420927 4.932259 4.450040 2.911780 3.797031 20 H 4.772791 4.416394 3.953552 3.134322 3.378588 21 H 3.961430 4.416777 3.134403 3.954090 2.151527 22 H 3.663292 6.607408 4.805819 5.328050 2.122599 23 H 4.458337 6.607122 5.327819 4.805522 3.269235 11 12 13 14 15 11 C 0.000000 12 C 1.542335 0.000000 13 C 2.544781 1.509601 0.000000 14 C 2.911053 2.507043 1.377578 0.000000 15 C 2.507043 2.911019 2.399910 1.419189 0.000000 16 H 2.209503 3.518664 3.797017 3.392448 2.146702 17 H 1.105404 2.189075 3.319276 3.850884 3.397674 18 H 2.189097 1.105404 2.172299 3.397711 3.850918 19 H 3.518690 2.209544 1.089265 2.146764 3.392475 20 H 3.993869 3.479192 2.151577 1.086184 2.172284 21 H 3.479210 3.993845 3.378600 2.172263 1.086190 22 H 1.111942 2.177338 3.269371 3.479128 2.979859 23 H 2.177320 1.111939 2.122635 2.979766 3.478984 16 17 18 19 20 16 H 0.000000 17 H 2.497211 0.000000 18 H 4.182261 2.314788 0.000000 19 H 4.862168 4.182156 2.497177 0.000000 20 H 4.283119 4.934227 4.309824 2.494144 0.000000 21 H 2.494079 4.309806 4.934267 4.283134 2.493657 22 H 2.595987 1.762943 2.892623 4.217517 4.501520 23 H 4.217368 2.892670 1.762937 2.596105 3.820567 21 22 23 21 H 0.000000 22 H 3.820694 0.000000 23 H 4.501384 2.272107 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): 1.9491608 1.0784946 0.9918431 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 381.9843225099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.071561 -0.000010 -0.007556 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709706926625E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.41D-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=1.73D-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 -0.000643446 -0.000004229 0.000347074 2 6 -0.007901250 0.002412751 -0.007680660 3 6 -0.007895460 -0.002415341 -0.007663262 4 1 -0.000015135 0.000001435 0.000020424 5 1 0.000596713 -0.000110603 0.000954511 6 1 0.000590592 0.000108790 0.000957081 7 1 -0.000045259 -0.000000837 0.000033227 8 8 -0.000239684 0.000335941 0.000613607 9 8 -0.000240898 -0.000321732 0.000616557 10 6 0.008144497 0.003121909 0.006999735 11 6 -0.000324933 -0.000033399 0.000159808 12 6 -0.000321949 0.000029031 0.000159137 13 6 0.008129854 -0.003101007 0.007034591 14 6 0.000541889 -0.002531105 -0.000961048 15 6 0.000529667 0.002506638 -0.000932539 16 1 0.000202166 0.000075133 0.000087796 17 1 -0.000265648 0.000028276 0.000065285 18 1 -0.000262740 -0.000024397 0.000063208 19 1 0.000211408 -0.000075236 0.000096587 20 1 -0.000517469 0.000159045 -0.000254026 21 1 -0.000517152 -0.000158209 -0.000251403 22 1 0.000122975 -0.000069805 -0.000234006 23 1 0.000121262 0.000066953 -0.000231684 ------------------------------------------------------------------- Cartesian Forces: Max 0.008144497 RMS 0.002758489 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 = 0.000019487 at pt 18 Maximum DWI gradient std dev = 0.030349860 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367913 0.000248 0.324991 2 6 0 -0.610497 -0.687830 -0.983698 3 6 0 -0.610427 0.687335 -0.984124 4 1 0 -2.200176 0.000519 1.409899 5 1 0 -0.230396 -1.427423 -1.660373 6 1 0 -0.230013 1.426555 -1.661006 7 1 0 -3.413443 0.000284 -0.007235 8 8 0 -1.711613 1.165135 -0.246918 9 8 0 -1.711877 -1.165049 -0.246336 10 6 0 1.054306 1.365493 0.311244 11 6 0 2.117939 0.770667 -0.578187 12 6 0 2.117587 -0.771582 -0.577693 13 6 0 1.053546 -1.365353 0.311979 14 6 0 0.640250 -0.713599 1.443574 15 6 0 0.640606 0.714583 1.443157 16 1 0 0.880701 2.433387 0.186301 17 1 0 2.047543 1.156912 -1.611321 18 1 0 2.047174 -1.158454 -1.610589 19 1 0 0.879495 -2.433263 0.187724 20 1 0 0.154748 -1.243536 2.258007 21 1 0 0.155328 1.245226 2.257269 22 1 0 3.097055 1.134216 -0.194940 23 1 0 3.096476 -1.135334 -0.194060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296655 0.000000 3 C 2.296655 1.375165 0.000000 4 H 1.097799 2.954693 2.954719 0.000000 5 H 3.247906 1.072084 2.252541 3.917349 0.000000 6 H 3.247945 2.252584 1.072068 3.917344 2.853978 7 H 1.097045 3.046881 3.046842 1.865552 3.860440 8 O 1.454225 2.277889 1.408678 2.083283 3.303515 9 O 1.454206 1.408715 2.277904 2.083291 2.064734 10 C 3.684516 2.943565 2.215674 3.696194 3.652138 11 C 4.640274 3.120259 2.759658 4.815780 3.393730 12 C 4.640072 2.759402 3.120206 4.815573 2.667461 13 C 3.683940 2.215142 2.943164 3.695639 2.354258 14 C 3.287833 2.730692 3.069287 2.929013 3.301826 15 C 3.288124 3.069470 2.730845 2.929341 3.870237 16 H 4.061144 3.651653 2.577218 4.111915 4.421606 17 H 4.958167 3.295779 2.771044 5.339301 3.445316 18 H 4.958029 2.770865 3.295791 5.339153 2.293937 19 H 4.060354 2.576595 3.651195 4.111129 2.378873 20 H 3.412824 3.376842 3.850346 2.795108 3.941555 21 H 3.413270 3.850593 3.377018 2.795663 4.758126 22 H 5.605540 4.205703 3.816797 5.649906 4.447631 23 H 5.605221 3.816469 4.205645 5.649546 3.647392 6 7 8 9 10 6 H 0.000000 7 H 3.860497 0.000000 8 O 2.064734 2.076186 0.000000 9 O 3.303577 2.076174 2.330184 0.000000 10 C 2.354352 4.682521 2.828780 3.790290 0.000000 11 C 2.667501 5.613881 3.864041 4.304022 1.508715 12 C 3.393611 5.613688 4.303843 3.863859 2.547129 13 C 3.651704 4.681971 3.789702 2.828321 2.730846 14 C 3.869887 4.364275 3.452341 2.931228 2.403380 15 C 3.301622 4.364536 2.931261 3.452764 1.369692 16 H 2.379063 4.939344 2.918259 4.456162 1.089104 17 H 2.294000 5.808033 3.999115 4.624708 2.174001 18 H 3.445344 5.807904 4.624624 3.998961 3.324085 19 H 4.421199 4.938571 4.455471 2.917530 3.804781 20 H 4.757740 4.405723 3.944572 3.124449 3.377295 21 H 3.941351 4.406131 3.124555 3.945113 2.147007 22 H 3.647491 6.611174 4.809049 5.330580 2.117200 23 H 4.447554 6.610868 5.330354 4.808728 3.268016 11 12 13 14 15 11 C 0.000000 12 C 1.542249 0.000000 13 C 2.547138 1.508730 0.000000 14 C 2.911035 2.504278 1.369710 0.000000 15 C 2.504294 2.911012 2.403377 1.428182 0.000000 16 H 2.209036 3.519290 3.804747 3.397362 2.142806 17 H 1.105218 2.189151 3.323994 3.848593 3.391896 18 H 2.189148 1.105216 2.174022 3.391938 3.848645 19 H 3.519308 2.209054 1.089111 2.142812 3.397369 20 H 3.994387 3.480901 2.147022 1.086208 2.175838 21 H 3.480928 3.994370 3.377288 2.175832 1.086212 22 H 1.112526 2.176677 3.268141 3.483538 2.982213 23 H 2.176678 1.112525 2.117203 2.982071 3.483384 16 17 18 19 20 16 H 0.000000 17 H 2.494464 0.000000 18 H 4.182201 2.315367 0.000000 19 H 4.866650 4.182135 2.494502 0.000000 20 H 4.282375 4.931179 4.307499 2.495352 0.000000 21 H 2.495356 4.307466 4.931236 4.282373 2.488763 22 H 2.597194 1.762988 2.891825 4.217927 4.508639 23 H 4.217832 2.891935 1.762988 2.597187 3.831201 21 22 23 21 H 0.000000 22 H 3.831372 0.000000 23 H 4.508484 2.269550 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): 1.9432219 1.0747617 0.9887736 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 381.7374098118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000086 0.000000 0.000202 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941463436533E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.21D-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=9.51D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.35D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-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 -0.001063672 0.000002047 0.000586668 2 6 -0.012461008 0.003638394 -0.012116819 3 6 -0.012451453 -0.003640732 -0.012102005 4 1 -0.000031671 0.000000006 0.000033238 5 1 0.000828551 -0.000272809 0.001214928 6 1 0.000827922 0.000273206 0.001213832 7 1 -0.000083936 -0.000000089 0.000057704 8 8 -0.000655286 0.000538868 0.000981338 9 8 -0.000651019 -0.000534591 0.000979484 10 6 0.012818852 0.004889645 0.010896431 11 6 -0.000214646 -0.000013150 0.000395463 12 6 -0.000213936 0.000013311 0.000395845 13 6 0.012830358 -0.004892359 0.010907879 14 6 0.000810225 -0.003498238 -0.001257259 15 6 0.000811549 0.003497663 -0.001261092 16 1 0.000468508 0.000197880 0.000241403 17 1 -0.000461435 0.000024555 0.000099077 18 1 -0.000461267 -0.000024497 0.000099061 19 1 0.000469326 -0.000198901 0.000242099 20 1 -0.000808886 0.000216926 -0.000353580 21 1 -0.000808799 -0.000216814 -0.000353348 22 1 0.000250651 -0.000118849 -0.000450229 23 1 0.000251071 0.000118528 -0.000450120 ------------------------------------------------------------------- Cartesian Forces: Max 0.012830358 RMS 0.004318061 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 = 0.000015803 at pt 45 Maximum DWI gradient std dev = 0.019137545 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.51549 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369068 0.000250 0.325624 2 6 0 -0.623863 -0.683862 -0.996582 3 6 0 -0.623783 0.683366 -0.996992 4 1 0 -2.200618 0.000518 1.410372 5 1 0 -0.220073 -1.432594 -1.647745 6 1 0 -0.219698 1.431724 -1.648384 7 1 0 -3.414610 0.000284 -0.006459 8 8 0 -1.712267 1.165576 -0.246126 9 8 0 -1.712527 -1.165487 -0.245545 10 6 0 1.067956 1.370631 0.322911 11 6 0 2.117886 0.770669 -0.577689 12 6 0 2.117535 -0.771584 -0.577195 13 6 0 1.067207 -1.370494 0.323659 14 6 0 0.641134 -0.717264 1.442236 15 6 0 0.641492 0.718247 1.441816 16 1 0 0.887666 2.436330 0.190152 17 1 0 2.041396 1.157104 -1.610197 18 1 0 2.041027 -1.158645 -1.609465 19 1 0 0.886464 -2.436208 0.191579 20 1 0 0.144528 -1.241122 2.253994 21 1 0 0.145110 1.242815 2.253258 22 1 0 3.100749 1.132707 -0.201168 23 1 0 3.100176 -1.133829 -0.200289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293900 0.000000 3 C 2.293901 1.367228 0.000000 4 H 1.097749 2.957694 2.957717 0.000000 5 H 3.250447 1.071289 2.250277 3.915156 0.000000 6 H 3.250480 2.250311 1.071278 3.915148 2.864318 7 H 1.097012 3.039188 3.039156 1.865793 3.866784 8 O 1.454740 2.273373 1.407524 2.083225 3.307818 9 O 1.454725 1.407554 2.273388 2.083233 2.065171 10 C 3.700147 2.970564 2.253099 3.707203 3.660679 11 C 4.641366 3.131824 2.774920 4.816118 3.386066 12 C 4.641166 2.774680 3.131762 4.815912 2.654699 13 C 3.699586 2.252603 2.970170 3.706657 2.355288 14 C 3.289828 2.747575 3.084091 2.931174 3.286542 15 C 3.290118 3.084286 2.747713 2.931503 3.861839 16 H 4.069294 3.664513 2.601283 4.118205 4.424198 17 H 4.953575 3.296860 2.775541 5.334436 3.438341 18 H 4.953438 2.775372 3.296868 5.334288 2.277957 19 H 4.068512 2.600679 3.664054 4.117422 2.369552 20 H 3.402614 3.386327 3.855239 2.784435 3.923413 21 H 3.403062 3.855497 3.386489 2.784995 4.744365 22 H 5.610604 4.219638 3.835021 5.655387 4.438606 23 H 5.610290 3.834712 4.219573 5.655032 3.634342 6 7 8 9 10 6 H 0.000000 7 H 3.866833 0.000000 8 O 2.065170 2.076852 0.000000 9 O 3.307870 2.076841 2.331063 0.000000 10 C 2.355374 4.698907 2.845257 3.806064 0.000000 11 C 2.654747 5.615007 3.864706 4.304775 1.507775 12 C 3.385953 5.614815 4.304600 3.864522 2.549685 13 C 3.660261 4.698371 3.805494 2.844810 2.741125 14 C 3.861491 4.366079 3.454583 2.930739 2.407150 15 C 3.286341 4.366341 2.930773 3.455003 1.363608 16 H 2.369747 4.947984 2.926569 4.463622 1.088965 17 H 2.278030 5.803292 3.993839 4.620459 2.174876 18 H 3.438372 5.803164 4.620380 3.993682 3.328390 19 H 4.423795 4.947216 4.462940 2.925844 3.813425 20 H 4.743978 4.395247 3.935795 3.114815 3.376841 21 H 3.923211 4.395658 3.114921 3.936337 2.143414 22 H 3.634449 6.615905 4.813338 5.333976 2.112703 23 H 4.438536 6.615603 5.333757 4.813020 3.267411 11 12 13 14 15 11 C 0.000000 12 C 1.542254 0.000000 13 C 2.549693 1.507786 0.000000 14 C 2.911158 2.502162 1.363622 0.000000 15 C 2.502177 2.911135 2.407146 1.435511 0.000000 16 H 2.208494 3.520244 3.813394 3.402006 2.139877 17 H 1.105104 2.189230 3.328302 3.845951 3.386313 18 H 2.189228 1.105102 2.174896 3.386355 3.846003 19 H 3.520261 2.208511 1.088972 2.139883 3.402014 20 H 3.994981 3.482651 2.143425 1.086276 2.178471 21 H 3.482675 3.994963 3.376833 2.178464 1.086280 22 H 1.113041 2.175875 3.267530 3.488965 2.986490 23 H 2.175876 1.113041 2.112698 2.986353 3.488814 16 17 18 19 20 16 H 0.000000 17 H 2.491740 0.000000 18 H 4.182428 2.315749 0.000000 19 H 4.872539 4.182363 2.491776 0.000000 20 H 4.281980 4.927633 4.304629 2.496449 0.000000 21 H 2.496452 4.304594 4.927691 4.281978 2.483937 22 H 2.598134 1.763005 2.890780 4.218349 4.516872 23 H 4.218256 2.890887 1.763005 2.598129 3.843289 21 22 23 21 H 0.000000 22 H 3.843453 0.000000 23 H 4.516718 2.266537 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): 1.9365330 1.0706133 0.9854261 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 381.4448166101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000087 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124359504513E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-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=6.41D-06 Max=9.21D-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=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=7.38D-08 Max=5.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=7.45D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.06D-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 -0.001361172 0.000002172 0.000750304 2 6 -0.014683560 0.003236077 -0.014496338 3 6 -0.014671946 -0.003238278 -0.014480828 4 1 -0.000048242 -0.000000051 0.000044030 5 1 0.000759246 -0.000307426 0.001162121 6 1 0.000758466 0.000307404 0.001161512 7 1 -0.000114065 -0.000000007 0.000078113 8 8 -0.001162553 0.000633014 0.001175557 9 8 -0.001158463 -0.000628974 0.001173584 10 6 0.015260832 0.005894922 0.012410208 11 6 0.000157442 0.000042596 0.000695858 12 6 0.000159200 -0.000042369 0.000696547 13 6 0.015272974 -0.005898140 0.012425540 14 6 0.000800408 -0.003334631 -0.000938622 15 6 0.000800761 0.003333564 -0.000941369 16 1 0.000776734 0.000311702 0.000449657 17 1 -0.000622536 0.000012628 0.000129198 18 1 -0.000622540 -0.000012391 0.000129237 19 1 0.000777039 -0.000311789 0.000450149 20 1 -0.000914328 0.000234917 -0.000388085 21 1 -0.000914176 -0.000234609 -0.000387938 22 1 0.000374944 -0.000156412 -0.000649090 23 1 0.000375535 0.000156080 -0.000649345 ------------------------------------------------------------------- Cartesian Forces: Max 0.015272974 RMS 0.005051441 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 = 0.000010572 at pt 45 Maximum DWI gradient std dev = 0.010391098 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.77323 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370346 0.000252 0.326323 2 6 0 -0.637323 -0.680943 -1.009806 3 6 0 -0.637232 0.680445 -1.010203 4 1 0 -2.201179 0.000518 1.410896 5 1 0 -0.212392 -1.437001 -1.637475 6 1 0 -0.212025 1.436129 -1.638119 7 1 0 -3.415946 0.000284 -0.005545 8 8 0 -1.713200 1.166009 -0.245325 9 8 0 -1.713458 -1.165918 -0.244745 10 6 0 1.081887 1.375940 0.334222 11 6 0 2.118221 0.770722 -0.576966 12 6 0 2.117872 -0.771637 -0.576471 13 6 0 1.081149 -1.375806 0.334984 14 6 0 0.641861 -0.720159 1.441440 15 6 0 0.642219 0.721142 1.441017 16 1 0 0.897262 2.440046 0.195917 17 1 0 2.034273 1.157133 -1.608869 18 1 0 2.033903 -1.158671 -1.608137 19 1 0 0.896062 -2.439925 0.197348 20 1 0 0.134734 -1.238830 2.250151 21 1 0 0.135317 1.240527 2.249416 22 1 0 3.105337 1.131047 -0.208756 23 1 0 3.104771 -1.132172 -0.207882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291863 0.000000 3 C 2.291865 1.361389 0.000000 4 H 1.097687 2.961390 2.961410 0.000000 5 H 3.252532 1.070588 2.248897 3.913349 0.000000 6 H 3.252557 2.248923 1.070579 3.913338 2.873130 7 H 1.097003 3.032055 3.032030 1.866002 3.871917 8 O 1.455201 2.270061 1.406598 2.083161 3.311521 9 O 1.455189 1.406622 2.270076 2.083169 2.065522 10 C 3.716247 2.998810 2.290537 3.718808 3.670883 11 C 4.642929 3.144472 2.790764 4.816848 3.380899 12 C 4.642731 2.790539 3.144402 4.816644 2.645481 13 C 3.715701 2.290075 2.998422 3.718271 2.359574 14 C 3.291788 2.765222 3.099729 2.933119 3.274649 15 C 3.292077 3.099936 2.765344 2.933448 3.855522 16 H 4.080057 3.680937 2.627850 4.126477 4.429916 17 H 4.948132 3.297701 2.778952 5.328771 3.431888 18 H 4.947995 2.778790 3.297702 5.328621 2.263664 19 H 4.079279 2.627262 3.680473 4.125695 2.366665 20 H 3.392914 3.396267 3.861277 2.774315 3.908120 21 H 3.393363 3.861547 3.396415 2.774879 4.732650 22 H 5.616771 4.234678 3.853853 5.662198 4.432092 23 H 5.616464 3.853565 4.234606 5.661849 3.624945 6 7 8 9 10 6 H 0.000000 7 H 3.871958 0.000000 8 O 2.065519 2.077439 0.000000 9 O 3.311562 2.077429 2.331928 0.000000 10 C 2.359652 4.715757 2.862247 3.822329 0.000000 11 C 2.645535 5.616680 3.866009 4.306125 1.506831 12 C 3.380791 5.616490 4.305955 3.865823 2.552394 13 C 3.670479 4.715236 3.821776 2.861812 2.751746 14 C 3.855176 4.367906 3.456750 2.930776 2.411054 15 C 3.274450 4.368167 2.930811 3.457167 1.359067 16 H 2.366867 4.959515 2.938091 4.473592 1.088824 17 H 2.263746 5.797744 3.987843 4.615505 2.174975 18 H 3.431921 5.797615 4.615429 3.987682 3.332168 19 H 4.429514 4.958750 4.472915 2.937368 3.822838 20 H 4.732261 4.385305 3.927533 3.105743 3.377115 21 H 3.907920 4.385718 3.105849 3.928077 2.140630 22 H 3.625058 6.621711 4.818803 5.338364 2.109301 23 H 4.432030 6.621416 5.338154 4.818488 3.267501 11 12 13 14 15 11 C 0.000000 12 C 1.542359 0.000000 13 C 2.552402 1.506839 0.000000 14 C 2.911413 2.500645 1.359078 0.000000 15 C 2.500659 2.911391 2.411050 1.441301 0.000000 16 H 2.207880 3.521560 3.822811 3.406384 2.137745 17 H 1.105072 2.189290 3.332085 3.842840 3.380785 18 H 2.189288 1.105070 2.174996 3.380827 3.842893 19 H 3.521575 2.207896 1.088830 2.137750 3.406390 20 H 3.995637 3.484380 2.140638 1.086376 2.180305 21 H 3.484402 3.995618 3.377106 2.180298 1.086379 22 H 1.113468 2.174973 3.267614 3.495544 2.992779 23 H 2.174974 1.113469 2.109290 2.992648 3.495397 16 17 18 19 20 16 H 0.000000 17 H 2.489159 0.000000 18 H 4.182982 2.315805 0.000000 19 H 4.879972 4.182915 2.489191 0.000000 20 H 4.281992 4.923508 4.301123 2.497249 0.000000 21 H 2.497251 4.301087 4.923565 4.281990 2.479357 22 H 2.598622 1.763002 2.889472 4.218728 4.526260 23 H 4.218637 2.889577 1.763002 2.598620 3.856738 21 22 23 21 H 0.000000 22 H 3.856892 0.000000 23 H 4.526110 2.263219 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): 1.9291961 1.0660424 0.9817986 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 381.1056976193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157482878765E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.44D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.86D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001549221 0.000002166 0.000848148 2 6 -0.015441177 0.002476775 -0.015418264 3 6 -0.015429376 -0.002479182 -0.015403047 4 1 -0.000060466 -0.000000089 0.000051095 5 1 0.000544470 -0.000282276 0.000937899 6 1 0.000543866 0.000282317 0.000937355 7 1 -0.000136500 0.000000057 0.000096633 8 8 -0.001640321 0.000636422 0.001209041 9 8 -0.001636692 -0.000632632 0.001207012 10 6 0.016161176 0.006186513 0.012693134 11 6 0.000634146 0.000098224 0.000973782 12 6 0.000636558 -0.000097968 0.000974773 13 6 0.016173589 -0.006190150 0.012708799 14 6 0.000712184 -0.002773454 -0.000529186 15 6 0.000712199 0.002773016 -0.000532225 16 1 0.001065083 0.000400858 0.000656270 17 1 -0.000739038 -0.000006572 0.000155561 18 1 -0.000739181 0.000006859 0.000155610 19 1 0.001065102 -0.000400896 0.000656643 20 1 -0.000907100 0.000227069 -0.000383285 21 1 -0.000906932 -0.000226684 -0.000383179 22 1 0.000468435 -0.000171419 -0.000806051 23 1 0.000469196 0.000171044 -0.000806516 ------------------------------------------------------------------- Cartesian Forces: Max 0.016173589 RMS 0.005286867 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 = 0.000006440 at pt 34 Maximum DWI gradient std dev = 0.007229901 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 1.03100 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371735 0.000254 0.327078 2 6 0 -0.650817 -0.678830 -1.023217 3 6 0 -0.650716 0.678330 -1.023602 4 1 0 -2.201828 0.000517 1.411464 5 1 0 -0.207494 -1.440634 -1.629837 6 1 0 -0.207132 1.439761 -1.630486 7 1 0 -3.417456 0.000285 -0.004456 8 8 0 -1.714408 1.166416 -0.244556 9 8 0 -1.714664 -1.166322 -0.243977 10 6 0 1.095959 1.381223 0.345249 11 6 0 2.118968 0.770815 -0.576030 12 6 0 2.118622 -0.771730 -0.575534 13 6 0 1.095233 -1.381093 0.346024 14 6 0 0.642476 -0.722424 1.441035 15 6 0 0.642834 0.723406 1.440610 16 1 0 0.909488 2.444436 0.203612 17 1 0 2.026244 1.156967 -1.607321 18 1 0 2.025873 -1.158502 -1.606588 19 1 0 0.908287 -2.444315 0.205047 20 1 0 0.125542 -1.236701 2.246507 21 1 0 0.126127 1.238402 2.245772 22 1 0 3.110685 1.129377 -0.217600 23 1 0 3.110127 -1.130507 -0.216730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290418 0.000000 3 C 2.290421 1.357160 0.000000 4 H 1.097616 2.965606 2.965624 0.000000 5 H 3.254169 1.069985 2.248105 3.912007 0.000000 6 H 3.254189 2.248124 1.069978 3.911994 2.880396 7 H 1.097017 3.025453 3.025435 1.866168 3.875819 8 O 1.455602 2.267702 1.405910 2.083098 3.314589 9 O 1.455592 1.405928 2.267717 2.083105 2.065772 10 C 3.732601 3.027828 2.327807 3.730759 3.682775 11 C 4.644974 3.158030 2.807137 4.817963 3.378378 12 C 4.644779 2.806927 3.157953 4.817760 2.640038 13 C 3.732070 2.327377 3.027446 3.730230 2.367418 14 C 3.293727 2.783352 3.115910 2.934891 3.266272 15 C 3.294015 3.116127 2.783459 2.935221 3.851464 16 H 4.093372 3.700601 2.656957 4.136657 4.438801 17 H 4.941873 3.298179 2.781355 5.322315 3.426022 18 H 4.941735 2.781201 3.298174 5.322163 2.251237 19 H 4.092598 2.656384 3.700132 4.135875 2.370472 20 H 3.383882 3.406618 3.868272 2.764897 3.895965 21 H 3.384334 3.868554 3.406753 2.765466 4.723228 22 H 5.623925 4.250592 3.873141 5.670183 4.428282 23 H 5.623626 3.872872 4.250514 5.669841 3.619345 6 7 8 9 10 6 H 0.000000 7 H 3.875854 0.000000 8 O 2.065769 2.077951 0.000000 9 O 3.314623 2.077943 2.332738 0.000000 10 C 2.367489 4.732885 2.879614 3.838850 0.000000 11 C 2.640096 5.618933 3.867964 4.308072 1.505955 12 C 3.378276 5.618745 4.307908 3.867778 2.555168 13 C 3.682386 4.732378 3.838315 2.879192 2.762315 14 C 3.851120 4.369760 3.458878 2.931283 2.414896 15 C 3.266074 4.370021 2.931319 3.459293 1.355677 16 H 2.370681 4.973893 2.952799 4.485987 1.088694 17 H 2.251328 5.791456 3.981168 4.609856 2.174454 18 H 3.426056 5.791325 4.609781 3.981003 3.335358 19 H 4.438399 4.973129 4.485315 2.952077 3.832704 20 H 4.722838 4.376049 3.919920 3.097389 3.377872 21 H 3.895765 4.376464 3.097496 3.920467 2.138448 22 H 3.619461 6.628492 4.825311 5.343681 2.106975 23 H 4.428227 6.628205 5.343479 4.825001 3.268253 11 12 13 14 15 11 C 0.000000 12 C 1.542545 0.000000 13 C 2.555176 1.505961 0.000000 14 C 2.911759 2.499598 1.355685 0.000000 15 C 2.499611 2.911738 2.414891 1.445831 0.000000 16 H 2.207191 3.523180 3.832682 3.410501 2.136168 17 H 1.105112 2.189290 3.335279 3.839193 3.375157 18 H 2.189288 1.105110 2.174473 3.375198 3.839244 19 H 3.523193 2.207206 1.088699 2.136172 3.410505 20 H 3.996321 3.486041 2.138453 1.086502 2.181532 21 H 3.486060 3.996302 3.377863 2.181526 1.086504 22 H 1.113796 2.174055 3.268360 3.503184 3.000793 23 H 2.174056 1.113798 2.106962 3.000670 3.503043 16 17 18 19 20 16 H 0.000000 17 H 2.486805 0.000000 18 H 4.183815 2.315470 0.000000 19 H 4.888751 4.183747 2.486832 0.000000 20 H 4.282378 4.918771 4.296943 2.497715 0.000000 21 H 2.497717 4.296906 4.918828 4.282375 2.475104 22 H 2.598474 1.762980 2.887993 4.219060 4.536654 23 H 4.218972 2.888094 1.762979 2.598478 3.871249 21 22 23 21 H 0.000000 22 H 3.871392 0.000000 23 H 4.536508 2.259885 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): 1.9214705 1.0611060 0.9779450 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 380.7290969176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191139584715E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.61D-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=3.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-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=2.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.28D-09 Max=5.50D-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 -0.001654248 0.000002011 0.000897870 2 6 -0.015348927 0.001759787 -0.015400068 3 6 -0.015337946 -0.001762317 -0.015385963 4 1 -0.000066041 -0.000000100 0.000054762 5 1 0.000284460 -0.000232162 0.000649240 6 1 0.000283998 0.000232225 0.000648811 7 1 -0.000152466 0.000000098 0.000114358 8 8 -0.002035582 0.000573482 0.001115717 9 8 -0.002032606 -0.000569875 0.001113668 10 6 0.016113785 0.005979628 0.012348893 11 6 0.001108559 0.000136891 0.001195452 12 6 0.001111443 -0.000136723 0.001196645 13 6 0.016125583 -0.005983217 0.012363788 14 6 0.000620496 -0.002161494 -0.000196506 15 6 0.000620105 0.002161503 -0.000199507 16 1 0.001303042 0.000457134 0.000832973 17 1 -0.000813217 -0.000028105 0.000178531 18 1 -0.000813423 0.000028434 0.000178584 19 1 0.001303015 -0.000457176 0.000833372 20 1 -0.000835458 0.000205366 -0.000356831 21 1 -0.000835293 -0.000204967 -0.000356753 22 1 0.000524944 -0.000164557 -0.000913235 23 1 0.000525776 0.000164133 -0.000913801 ------------------------------------------------------------------- Cartesian Forces: Max 0.016125583 RMS 0.005233398 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 = 0.000003891 at pt 34 Maximum DWI gradient std dev = 0.005236829 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.28877 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373228 0.000256 0.327883 2 6 0 -0.664313 -0.677309 -1.036681 3 6 0 -0.664203 0.676806 -1.037054 4 1 0 -2.202514 0.000516 1.412066 5 1 0 -0.205339 -1.443535 -1.624913 6 1 0 -0.204982 1.442662 -1.625566 7 1 0 -3.419142 0.000286 -0.003153 8 8 0 -1.715880 1.166774 -0.243862 9 8 0 -1.716134 -1.166679 -0.243285 10 6 0 1.110078 1.386323 0.356048 11 6 0 2.120130 0.770933 -0.574898 12 6 0 2.119786 -0.771848 -0.574401 13 6 0 1.109361 -1.386196 0.356836 14 6 0 0.643021 -0.724190 1.440906 15 6 0 0.643378 0.725172 1.440478 16 1 0 0.924229 2.449361 0.213154 17 1 0 2.017415 1.156591 -1.605534 18 1 0 2.017041 -1.158123 -1.604801 19 1 0 0.923028 -2.449240 0.214594 20 1 0 0.117089 -1.234766 2.243093 21 1 0 0.117676 1.236471 2.242358 22 1 0 3.116627 1.127838 -0.227534 23 1 0 3.116079 -1.128972 -0.226670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289436 0.000000 3 C 2.289440 1.354115 0.000000 4 H 1.097541 2.970163 2.970178 0.000000 5 H 3.255409 1.069475 2.247662 3.911168 0.000000 6 H 3.255424 2.247675 1.069470 3.911154 2.886197 7 H 1.097051 3.019337 3.019324 1.866288 3.878564 8 O 1.455941 2.266053 1.405435 2.083043 3.317040 9 O 1.455933 1.405449 2.266068 2.083049 2.065926 10 C 3.749052 3.057243 2.364788 3.742846 3.696299 11 C 4.647496 3.172345 2.823997 4.819421 3.378492 12 C 4.647304 2.823801 3.172261 4.819219 2.638361 13 C 3.748535 2.364389 3.056867 3.742325 2.378877 14 C 3.295663 2.801742 3.132397 2.936511 3.261352 15 C 3.295950 3.132624 2.801834 2.936841 3.849706 16 H 4.109075 3.723120 2.688510 4.148585 4.450737 17 H 4.934871 3.298249 2.782883 5.315093 3.420770 18 H 4.934731 2.782733 3.298238 5.314938 2.240722 19 H 4.108305 2.687952 3.722646 4.147802 2.380849 20 H 3.375646 3.417348 3.876066 2.756281 3.887032 21 H 3.376100 3.876359 3.417470 2.756856 4.716202 22 H 5.631913 4.267176 3.892741 5.679120 4.427199 23 H 5.631623 3.892491 4.267094 5.678787 3.617437 6 7 8 9 10 6 H 0.000000 7 H 3.878595 0.000000 8 O 2.065922 2.078398 0.000000 9 O 3.317068 2.078391 2.333453 0.000000 10 C 2.378939 4.750153 2.897263 3.855449 0.000000 11 C 2.638421 5.621772 3.870562 4.310594 1.505181 12 C 3.378394 5.621587 4.310435 3.870376 2.557919 13 C 3.695924 4.749660 3.854930 2.896853 2.772519 14 C 3.849364 4.371652 3.461012 2.932218 2.418538 15 C 3.261155 4.371911 2.932254 3.461424 1.353114 16 H 2.381062 4.990955 2.970533 4.500622 1.088581 17 H 2.240822 5.784532 3.973883 4.603552 2.173440 18 H 3.420803 5.784399 4.603477 3.973713 3.337921 19 H 4.450337 4.990194 4.499953 2.969814 3.842726 20 H 4.715811 4.367597 3.913070 3.089889 3.378916 21 H 3.886832 4.368015 3.089996 3.913618 2.136699 22 H 3.617554 6.636113 4.832692 5.349826 2.105617 23 H 4.427150 6.635834 5.349633 4.832388 3.269604 11 12 13 14 15 11 C 0.000000 12 C 1.542781 0.000000 13 C 2.557927 1.505186 0.000000 14 C 2.912166 2.498914 1.353120 0.000000 15 C 2.498926 2.912145 2.418532 1.449363 0.000000 16 H 2.206428 3.525023 3.842710 3.414364 2.134954 17 H 1.105212 2.189199 3.337847 3.834983 3.369316 18 H 2.189197 1.105210 2.173458 3.369356 3.835033 19 H 3.525034 2.206442 1.088585 2.134958 3.414366 20 H 3.997008 3.487601 2.136703 1.086644 2.182322 21 H 3.487618 3.996989 3.378907 2.182317 1.086646 22 H 1.114025 2.173204 3.269705 3.511756 3.010210 23 H 2.173205 1.114026 2.105602 3.010096 3.511621 16 17 18 19 20 16 H 0.000000 17 H 2.484741 0.000000 18 H 4.184870 2.314714 0.000000 19 H 4.898602 4.184802 2.484763 0.000000 20 H 4.283097 4.913426 4.292083 2.497858 0.000000 21 H 2.497858 4.292046 4.913482 4.283094 2.471238 22 H 2.597545 1.762947 2.886446 4.219342 4.547870 23 H 4.219256 2.886543 1.762946 2.597555 3.886497 21 22 23 21 H 0.000000 22 H 3.886628 0.000000 23 H 4.547729 2.256811 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): 1.9135733 1.0558578 0.9739128 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 380.3236810815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224000666922E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.14D-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 -0.001697644 0.000001787 0.000914546 2 6 -0.014785292 0.001206965 -0.014800220 3 6 -0.014775675 -0.001209524 -0.014787721 4 1 -0.000064018 -0.000000099 0.000055624 5 1 0.000036972 -0.000178057 0.000361118 6 1 0.000036638 0.000178121 0.000360816 7 1 -0.000163143 0.000000126 0.000131608 8 8 -0.002335874 0.000470166 0.000931036 9 8 -0.002333606 -0.000466765 0.000928965 10 6 0.015517556 0.005468226 0.011692533 11 6 0.001522048 0.000153612 0.001349678 12 6 0.001525214 -0.000153577 0.001350976 13 6 0.015528305 -0.005471479 0.011706051 14 6 0.000550914 -0.001631186 0.000030182 15 6 0.000550147 0.001631488 0.000027383 16 1 0.001477603 0.000480937 0.000966173 17 1 -0.000849351 -0.000048331 0.000198205 18 1 -0.000849570 0.000048681 0.000198257 19 1 0.001477627 -0.000481009 0.000966634 20 1 -0.000731961 0.000177056 -0.000318878 21 1 -0.000731821 -0.000176680 -0.000318823 22 1 0.000547048 -0.000141784 -0.000971778 23 1 0.000547882 0.000141325 -0.000972364 ------------------------------------------------------------------- Cartesian Forces: Max 0.015528305 RMS 0.005016785 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 = 0.000002347 at pt 34 Maximum DWI gradient std dev = 0.003925953 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.54656 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374814 0.000257 0.328734 2 6 0 -0.677800 -0.676211 -1.050085 3 6 0 -0.677682 0.675706 -1.050447 4 1 0 -2.203171 0.000515 1.412691 5 1 0 -0.205751 -1.445784 -1.622617 6 1 0 -0.205398 1.444910 -1.623273 7 1 0 -3.421003 0.000288 -0.001596 8 8 0 -1.717605 1.167072 -0.243285 9 8 0 -1.717857 -1.166973 -0.242709 10 6 0 1.124184 1.391126 0.366657 11 6 0 2.121695 0.771062 -0.573594 12 6 0 2.121354 -0.771976 -0.573095 13 6 0 1.123477 -1.391001 0.367457 14 6 0 0.643529 -0.725569 1.440966 15 6 0 0.643886 0.726551 1.440536 16 1 0 0.941284 2.454663 0.224388 17 1 0 2.007919 1.156008 -1.603493 18 1 0 2.007543 -1.157536 -1.602760 19 1 0 0.940083 -2.454543 0.225832 20 1 0 0.109465 -1.233046 2.239941 21 1 0 0.110054 1.234755 2.239206 22 1 0 3.122996 1.126537 -0.238358 23 1 0 3.122457 -1.127677 -0.237501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288801 0.000000 3 C 2.288805 1.351917 0.000000 4 H 1.097463 2.974892 2.974903 0.000000 5 H 3.256323 1.069049 2.247402 3.910826 0.000000 6 H 3.256335 2.247412 1.069045 3.910812 2.890694 7 H 1.097101 3.013659 3.013651 1.866367 3.880294 8 O 1.456223 2.264908 1.405130 2.082999 3.318926 9 O 1.456217 1.405142 2.264922 2.083005 2.065998 10 C 3.765494 3.086776 2.401402 3.754901 3.711334 11 C 4.650476 3.187289 2.841301 4.821155 3.381103 12 C 4.650287 2.841119 3.187201 4.820955 2.640252 13 C 3.764989 2.401032 3.086406 3.754386 2.393793 14 C 3.297617 2.820228 3.149017 2.937975 3.259683 15 C 3.297902 3.149252 2.820305 2.938305 3.850173 16 H 4.126924 3.748077 2.722304 4.162031 4.465490 17 H 4.927231 3.297934 2.783702 5.307147 3.416141 18 H 4.927089 2.783557 3.297917 5.306989 2.232073 19 H 4.126158 2.721760 3.747601 4.161248 2.397352 20 H 3.368292 3.428429 3.884531 2.748508 3.881233 21 H 3.368747 3.884835 3.428539 2.749088 4.711550 22 H 5.640569 4.284257 3.912530 5.688756 4.428721 23 H 5.640288 3.912297 4.284172 5.688432 3.618938 6 7 8 9 10 6 H 0.000000 7 H 3.880321 0.000000 8 O 2.065994 2.078789 0.000000 9 O 3.318949 2.078783 2.334045 0.000000 10 C 2.393847 4.767470 2.915132 3.872002 0.000000 11 C 2.640314 5.625191 3.873777 4.313655 1.504520 12 C 3.381010 5.625009 4.313501 3.873593 2.560565 13 C 3.710971 4.766990 3.871497 2.914734 2.782127 14 C 3.849833 4.373589 3.463198 2.933555 2.421893 15 C 3.259485 4.373846 2.933590 3.463608 1.351133 16 H 2.397567 5.010446 2.991036 4.517240 1.088487 17 H 2.232179 5.777106 3.966083 4.596670 2.172040 18 H 3.416174 5.776971 4.596596 3.965909 3.339850 19 H 4.465092 5.009690 4.516577 2.990320 3.852648 20 H 4.711157 4.360024 3.907065 3.083346 3.380107 21 H 3.881033 4.360444 3.083453 3.907616 2.135264 22 H 3.619054 6.644428 4.840773 5.356685 2.105065 23 H 4.428678 6.644158 5.356501 4.840477 3.271463 11 12 13 14 15 11 C 0.000000 12 C 1.543038 0.000000 13 C 2.560573 1.504523 0.000000 14 C 2.912615 2.498513 1.351137 0.000000 15 C 2.498523 2.912595 2.421887 1.452120 0.000000 16 H 2.205597 3.527002 3.852635 3.417981 2.133971 17 H 1.105360 2.188997 3.339781 3.830224 3.363202 18 H 2.188995 1.105358 2.172057 3.363242 3.830273 19 H 3.527012 2.205610 1.088491 2.133975 3.417982 20 H 3.997686 3.489048 2.135267 1.086792 2.182814 21 H 3.489062 3.997667 3.380099 2.182808 1.086794 22 H 1.114159 2.172485 3.271558 3.521105 3.020706 23 H 2.172485 1.114161 2.105050 3.020600 3.520978 16 17 18 19 20 16 H 0.000000 17 H 2.483015 0.000000 18 H 4.186091 2.313543 0.000000 19 H 4.909206 4.186022 2.483032 0.000000 20 H 4.284107 4.907513 4.286577 2.497722 0.000000 21 H 2.497721 4.286540 4.907568 4.284104 2.467802 22 H 2.595751 1.762912 2.884929 4.219564 4.559711 23 H 4.219481 2.885021 1.762912 2.595767 3.902171 21 22 23 21 H 0.000000 22 H 3.902289 0.000000 23 H 4.559576 2.254215 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): 1.9056735 1.0503456 0.9697409 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 379.8970397830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255337328927E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-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=1.90D-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 -0.001695532 0.000001544 0.000909481 2 6 -0.013973315 0.000815341 -0.013863970 3 6 -0.013965269 -0.000817832 -0.013853333 4 1 -0.000054721 -0.000000092 0.000054324 5 1 -0.000170993 -0.000130082 0.000108568 6 1 -0.000171218 0.000130130 0.000108384 7 1 -0.000169593 0.000000142 0.000148443 8 8 -0.002551591 0.000351018 0.000688685 9 8 -0.002550004 -0.000347865 0.000686573 10 6 0.014628537 0.004804293 0.010887508 11 6 0.001849776 0.000150742 0.001438277 12 6 0.001853042 -0.000150845 0.001439604 13 6 0.014638075 -0.004807070 0.010899389 14 6 0.000507876 -0.001211423 0.000172262 15 6 0.000506796 0.001211900 0.000169750 16 1 0.001587297 0.000476320 0.001052635 17 1 -0.000852893 -0.000064852 0.000214394 18 1 -0.000853091 0.000065205 0.000214446 19 1 0.001587406 -0.000476428 0.001053155 20 1 -0.000617699 0.000146745 -0.000275960 21 1 -0.000617603 -0.000146413 -0.000275927 22 1 0.000541966 -0.000110866 -0.000988068 23 1 0.000542753 0.000110390 -0.000988620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638075 RMS 0.004713458 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 = 0.000001398 at pt 34 Maximum DWI gradient std dev = 0.003068583 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.80436 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376486 0.000259 0.329630 2 6 0 -0.691275 -0.675411 -1.063343 3 6 0 -0.691149 0.674905 -1.063694 4 1 0 -2.203724 0.000513 1.413330 5 1 0 -0.208481 -1.447481 -1.622745 6 1 0 -0.208130 1.446607 -1.623401 7 1 0 -3.423041 0.000290 0.000261 8 8 0 -1.719578 1.167299 -0.242863 9 8 0 -1.719830 -1.167199 -0.242289 10 6 0 1.138249 1.395555 0.377100 11 6 0 2.123641 0.771186 -0.572142 12 6 0 2.123304 -0.772101 -0.571642 13 6 0 1.137550 -1.395433 0.377911 14 6 0 0.644032 -0.726649 1.441162 15 6 0 0.644388 0.727632 1.440729 16 1 0 0.960389 2.460176 0.237108 17 1 0 1.997911 1.155236 -1.601186 18 1 0 1.997533 -1.156760 -1.600452 19 1 0 0.959190 -2.460057 0.238559 20 1 0 0.102712 -1.231553 2.237074 21 1 0 0.103302 1.233266 2.236340 22 1 0 3.129643 1.125540 -0.249866 23 1 0 3.129113 -1.126686 -0.249014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288414 0.000000 3 C 2.288419 1.350316 0.000000 4 H 1.097384 2.979644 2.979653 0.000000 5 H 3.256987 1.068696 2.247226 3.910937 0.000000 6 H 3.256996 2.247234 1.068693 3.910923 2.894088 7 H 1.097161 3.008383 3.008378 1.866414 3.881183 8 O 1.456454 2.264106 1.404949 2.082969 3.320326 9 O 1.456450 1.404958 2.264119 2.082974 2.066008 10 C 3.781860 3.116237 2.437606 3.766788 3.727723 11 C 4.653887 3.202761 2.859010 4.823082 3.386007 12 C 4.653702 2.858841 3.202668 4.822884 2.645406 13 C 3.781367 2.437262 3.115874 3.766281 2.411873 14 C 3.299610 2.838699 3.165654 2.939261 3.260966 15 C 3.299892 3.165897 2.838763 2.939590 3.852710 16 H 4.146623 3.775059 2.758053 4.176726 4.482755 17 H 4.919082 3.297312 2.784001 5.298530 3.412150 18 H 4.918938 2.783859 3.297289 5.298369 2.225200 19 H 4.145863 2.757525 3.774581 4.175945 2.419342 20 H 3.361864 3.439835 3.893568 2.741567 3.878359 21 H 3.362320 3.893881 3.439934 2.742151 4.709156 22 H 5.649737 4.301696 3.932410 5.698834 4.432641 23 H 5.649465 3.932194 4.301609 5.698519 3.623476 6 7 8 9 10 6 H 0.000000 7 H 3.881207 0.000000 8 O 2.066005 2.079136 0.000000 9 O 3.320345 2.079132 2.334498 0.000000 10 C 2.411918 4.784782 2.933195 3.888440 0.000000 11 C 2.645467 5.629175 3.877585 4.317222 1.503960 12 C 3.385919 5.628997 4.317072 3.877403 2.563041 13 C 3.727372 4.784314 3.887949 2.932808 2.790989 14 C 3.852372 4.375583 3.465492 2.935292 2.424918 15 C 3.260768 4.375838 2.935324 3.465899 1.349565 16 H 2.419556 5.032057 3.013988 4.535553 1.088416 17 H 2.225310 5.769337 3.957892 4.589324 2.170343 18 H 3.412183 5.769200 4.589250 3.957714 3.341167 19 H 4.482360 5.031306 4.534896 3.013278 3.862253 20 H 4.708762 4.353356 3.901964 3.077832 3.381351 21 H 3.878158 4.353778 3.077937 3.902518 2.134063 22 H 3.623591 6.653302 4.849406 5.364149 2.105148 23 H 4.432603 6.653040 5.363974 4.849117 3.273723 11 12 13 14 15 11 C 0.000000 12 C 1.543287 0.000000 13 C 2.563048 1.503963 0.000000 14 C 2.913098 2.498337 1.349568 0.000000 15 C 2.498347 2.913079 2.424912 1.454281 0.000000 16 H 2.204706 3.529031 3.862245 3.421356 2.133136 17 H 1.105546 2.188678 3.341101 3.824964 3.356801 18 H 2.188676 1.105545 2.170358 3.356840 3.825012 19 H 3.529038 2.204718 1.088418 2.133139 3.421355 20 H 3.998351 3.490383 2.134065 1.086937 2.183113 21 H 3.490395 3.998333 3.381344 2.183108 1.086939 22 H 1.114212 2.171935 3.273812 3.531068 3.031986 23 H 2.171936 1.114214 2.105133 3.031889 3.530947 16 17 18 19 20 16 H 0.000000 17 H 2.481661 0.000000 18 H 4.187424 2.311996 0.000000 19 H 4.920233 4.187355 2.481672 0.000000 20 H 4.285363 4.901100 4.280484 2.497367 0.000000 21 H 2.497366 4.280448 4.901154 4.285360 2.464819 22 H 2.593079 1.762885 2.883513 4.219707 4.571987 23 H 4.219628 2.883601 1.762885 2.593101 3.918002 21 22 23 21 H 0.000000 22 H 3.918107 0.000000 23 H 4.571859 2.252226 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): 1.8978917 1.0446080 0.9654569 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 379.4552341599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284769080675E-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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=8.45D-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 -0.001659659 0.000001310 0.000890465 2 6 -0.013042320 0.000548443 -0.012756256 3 6 -0.013035828 -0.000550782 -0.012747520 4 1 -0.000039276 -0.000000083 0.000051407 5 1 -0.000331215 -0.000091829 -0.000093593 6 1 -0.000331354 0.000091854 -0.000093684 7 1 -0.000172679 0.000000149 0.000164840 8 8 -0.002701482 0.000235493 0.000417373 9 8 -0.002700512 -0.000232639 0.000415221 10 6 0.013603877 0.004093300 0.010024175 11 6 0.002087933 0.000134077 0.001469799 12 6 0.002091149 -0.000134300 0.001471089 13 6 0.013612194 -0.004095563 0.010034377 14 6 0.000490141 -0.000893077 0.000258092 15 6 0.000488819 0.000893640 0.000255886 16 1 0.001637219 0.000449242 0.001095375 17 1 -0.000829850 -0.000076431 0.000226904 18 1 -0.000830004 0.000076775 0.000226957 19 1 0.001637412 -0.000449382 0.001095932 20 1 -0.000505663 0.000117375 -0.000232530 21 1 -0.000505623 -0.000117097 -0.000232517 22 1 0.000518003 -0.000078717 -0.000970654 23 1 0.000518716 0.000078241 -0.000971137 ------------------------------------------------------------------- Cartesian Forces: Max 0.013612194 RMS 0.004370304 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 = 0.000000802 at pt 34 Maximum DWI gradient std dev = 0.002549655 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.06217 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378234 0.000260 0.330571 2 6 0 -0.704741 -0.674823 -1.076391 3 6 0 -0.704609 0.674314 -1.076734 4 1 0 -2.204091 0.000512 1.413971 5 1 0 -0.213253 -1.448733 -1.625024 6 1 0 -0.212903 1.447859 -1.625681 7 1 0 -3.425257 0.000291 0.002466 8 8 0 -1.721804 1.167457 -0.242632 9 8 0 -1.722054 -1.167354 -0.242060 10 6 0 1.152262 1.399569 0.387393 11 6 0 2.125945 0.771296 -0.570567 12 6 0 2.125611 -0.772211 -0.570066 13 6 0 1.151572 -1.399449 0.388214 14 6 0 0.644561 -0.727498 1.441460 15 6 0 0.644915 0.728482 1.441025 16 1 0 0.981250 2.465738 0.251089 17 1 0 1.987555 1.154307 -1.598604 18 1 0 1.987176 -1.155827 -1.597870 19 1 0 0.980054 -2.465621 0.252547 20 1 0 0.096834 -1.230289 2.234507 21 1 0 0.097424 1.232005 2.233772 22 1 0 3.136451 1.124865 -0.261858 23 1 0 3.135931 -1.126018 -0.261012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288200 0.000000 3 C 2.288204 1.349138 0.000000 4 H 1.097306 2.984297 2.984303 0.000000 5 H 3.257465 1.068408 2.247083 3.911424 0.000000 6 H 3.257472 2.247088 1.068405 3.911410 2.896592 7 H 1.097228 3.003484 3.003482 1.866439 3.881413 8 O 1.456644 2.263529 1.404849 2.082953 3.321322 9 O 1.456640 1.404856 2.263541 2.082957 2.065973 10 C 3.798118 3.145509 2.473385 3.778402 3.745301 11 C 4.657701 3.218680 2.877090 4.825112 3.392971 12 C 4.657519 2.876933 3.218586 4.824917 2.653470 13 C 3.797636 2.473065 3.145151 3.777902 2.432756 14 C 3.301666 2.857090 3.182238 2.940335 3.264866 15 C 3.301946 3.182487 2.857142 2.940664 3.857120 16 H 4.167857 3.803669 2.795431 4.192377 4.502191 17 H 4.910566 3.296496 2.783970 5.289305 3.408823 18 H 4.910420 2.783832 3.296469 5.289142 2.220004 19 H 4.167104 2.794918 3.803192 4.191598 2.446081 20 H 3.356365 3.451537 3.903094 2.735399 3.878124 21 H 3.356822 3.903415 3.451627 2.735986 4.708841 22 H 5.659282 4.319387 3.952312 5.709112 4.438710 23 H 5.659018 3.952111 4.319299 5.708806 3.630662 6 7 8 9 10 6 H 0.000000 7 H 3.881434 0.000000 8 O 2.065970 2.079447 0.000000 9 O 3.321338 2.079444 2.334811 0.000000 10 C 2.432792 4.802065 2.951451 3.904741 0.000000 11 C 2.653528 5.633707 3.881965 4.321271 1.503487 12 C 3.392887 5.633532 4.321125 3.881785 2.565300 13 C 3.744961 4.801608 3.904262 2.951075 2.799018 14 C 3.856784 4.377648 3.467953 2.937445 2.427598 15 C 3.264666 4.377900 2.937475 3.468359 1.348295 16 H 2.446292 5.055447 3.039045 4.555262 1.088366 17 H 2.220118 5.761398 3.949453 4.581651 2.168422 18 H 3.408856 5.761259 4.581577 3.949271 3.341916 19 H 4.501801 5.054704 4.554612 3.038342 3.871373 20 H 4.708446 4.347581 3.897800 3.073385 3.382589 21 H 3.877922 4.348003 3.073489 3.898355 2.133044 22 H 3.630773 6.662623 4.858480 5.372126 2.105706 23 H 4.438677 6.662370 5.371959 4.858198 3.276272 11 12 13 14 15 11 C 0.000000 12 C 1.543507 0.000000 13 C 2.565307 1.503490 0.000000 14 C 2.913612 2.498349 1.348297 0.000000 15 C 2.498357 2.913594 2.427592 1.455980 0.000000 16 H 2.203765 3.531030 3.871368 3.424485 2.132400 17 H 1.105762 2.188246 3.341854 3.819269 3.350128 18 H 2.188244 1.105761 2.168437 3.350166 3.819316 19 H 3.531036 2.203776 1.088368 2.132403 3.424484 20 H 3.999009 3.491619 2.133046 1.087073 2.183298 21 H 3.491629 3.998992 3.382583 2.183294 1.087074 22 H 1.114198 2.171564 3.276355 3.541477 3.043794 23 H 2.171565 1.114199 2.105692 3.043706 3.541363 16 17 18 19 20 16 H 0.000000 17 H 2.480699 0.000000 18 H 4.188827 2.310135 0.000000 19 H 4.931359 4.188759 2.480705 0.000000 20 H 4.286812 4.894269 4.273880 2.496855 0.000000 21 H 2.496854 4.273844 4.894322 4.286809 2.462295 22 H 2.589584 1.762873 2.882243 4.219745 4.584524 23 H 4.219669 2.882326 1.762872 2.589610 3.933776 21 22 23 21 H 0.000000 22 H 3.933870 0.000000 23 H 4.584402 2.250883 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): 1.8903086 1.0386737 0.9610780 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 379.0027937752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312120167110E-01 A.U. after 11 cycles NFock= 10 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-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=3.76D-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 -0.001598901 0.000001099 0.000862822 2 6 -0.012067207 0.000369430 -0.011585326 3 6 -0.012062121 -0.000371554 -0.011578370 4 1 -0.000019235 -0.000000077 0.000047330 5 1 -0.000445487 -0.000063382 -0.000243350 6 1 -0.000445565 0.000063384 -0.000243380 7 1 -0.000173093 0.000000154 0.000180728 8 8 -0.002804226 0.000136131 0.000139363 9 8 -0.002803790 -0.000133610 0.000137199 10 6 0.012536195 0.003401984 0.009154672 11 6 0.002244098 0.000110163 0.001456277 12 6 0.002247155 -0.000110473 0.001457489 13 6 0.012543368 -0.003403766 0.009163285 14 6 0.000495823 -0.000656764 0.000310002 15 6 0.000494331 0.000657355 0.000308093 16 1 0.001635859 0.000406273 0.001100680 17 1 -0.000786382 -0.000082767 0.000235621 18 1 -0.000786483 0.000083092 0.000235673 19 1 0.001636124 -0.000406431 0.001101251 20 1 -0.000403127 0.000090777 -0.000191563 21 1 -0.000403144 -0.000090553 -0.000191571 22 1 0.000482591 -0.000050080 -0.000928265 23 1 0.000483218 0.000049615 -0.000928660 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543368 RMS 0.004015836 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 = 0.000000421 at pt 34 Maximum DWI gradient std dev = 0.002303964 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.32000 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380050 0.000261 0.331557 2 6 0 -0.718204 -0.674386 -1.089189 3 6 0 -0.718067 0.673874 -1.089525 4 1 0 -2.204190 0.000511 1.414604 5 1 0 -0.219797 -1.449639 -1.629158 6 1 0 -0.219449 1.448764 -1.629816 7 1 0 -3.427653 0.000294 0.005074 8 8 0 -1.724292 1.167550 -0.242620 9 8 0 -1.724543 -1.167446 -0.242050 10 6 0 1.166227 1.403150 0.397549 11 6 0 2.128584 0.771384 -0.568892 12 6 0 2.128253 -0.772300 -0.568390 13 6 0 1.165545 -1.403032 0.398379 14 6 0 0.645148 -0.728169 1.441845 15 6 0 0.645500 0.729153 1.441408 16 1 0 1.003559 2.471204 0.266103 17 1 0 1.977015 1.153261 -1.595745 18 1 0 1.976634 -1.154777 -1.595011 19 1 0 1.002367 -2.471088 0.267569 20 1 0 0.091804 -1.229248 2.232238 21 1 0 0.092393 1.230966 2.231503 22 1 0 3.143337 1.124496 -0.274152 23 1 0 3.142824 -1.125655 -0.273310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288100 0.000000 3 C 2.288104 1.348260 0.000000 4 H 1.097232 2.988749 2.988752 0.000000 5 H 3.257807 1.068173 2.246950 3.912191 0.000000 6 H 3.257813 2.246954 1.068171 3.912177 2.898404 7 H 1.097298 2.998952 2.998952 1.866451 3.881153 8 O 1.456798 2.263100 1.404797 2.082949 3.321998 9 O 1.456796 1.404803 2.263110 2.082952 2.065904 10 C 3.814254 3.174527 2.508743 3.789657 3.763908 11 C 4.661890 3.234990 2.895511 4.827155 3.401765 12 C 4.661711 2.895365 3.234894 4.826962 2.664087 13 C 3.813783 2.508444 3.174175 3.789163 2.456064 14 C 3.303812 2.875370 3.198736 2.941164 3.271040 15 C 3.304090 3.198989 2.875411 2.941491 3.863191 16 H 4.190305 3.833539 2.834099 4.208685 4.523453 17 H 4.901829 3.295618 2.783799 5.279537 3.406199 18 H 4.901681 2.783664 3.295587 5.279372 2.216398 19 H 4.189560 2.833601 3.833065 4.207910 2.476816 20 H 3.351767 3.463504 3.913039 2.729912 3.880212 21 H 3.352224 3.913366 3.463586 2.730501 4.710394 22 H 5.669091 4.337252 3.972194 5.719377 4.446671 23 H 5.668835 3.972007 4.337164 5.719079 3.640125 6 7 8 9 10 6 H 0.000000 7 H 3.881173 0.000000 8 O 2.065901 2.079730 0.000000 9 O 3.322011 2.079728 2.334996 0.000000 10 C 2.456091 4.819312 2.969920 3.920918 0.000000 11 C 2.664143 5.638775 3.886908 4.325792 1.503085 12 C 3.401684 5.638603 4.325650 3.886731 2.567316 13 C 3.763578 4.818866 3.920450 2.969555 2.806182 14 C 3.862857 4.379803 3.470651 2.940052 2.429937 15 C 3.270839 4.380053 2.940078 3.471055 1.347245 16 H 2.477022 5.080273 3.065858 4.576083 1.088338 17 H 2.216514 5.753468 3.940917 4.573806 2.166343 18 H 3.406233 5.753328 4.573732 3.940733 3.342162 19 H 4.523068 5.079538 4.575441 3.065165 3.879879 20 H 4.709999 4.342650 3.894582 3.070022 3.383783 21 H 3.880008 4.343071 3.070123 3.895139 2.132171 22 H 3.640233 6.672308 4.867922 5.380547 2.106607 23 H 4.446641 6.672063 5.380386 4.867647 3.279000 11 12 13 14 15 11 C 0.000000 12 C 1.543684 0.000000 13 C 2.567322 1.503087 0.000000 14 C 2.914155 2.498517 1.347247 0.000000 15 C 2.498524 2.914138 2.429932 1.457322 0.000000 16 H 2.202790 3.532935 3.879876 3.427362 2.131734 17 H 1.105998 2.187720 3.342103 3.813214 3.343216 18 H 2.187717 1.105997 2.166356 3.343253 3.813260 19 H 3.532939 2.202800 1.088339 2.131736 3.427360 20 H 3.999666 3.492770 2.132173 1.087195 2.183421 21 H 3.492778 3.999650 3.383777 2.183417 1.087196 22 H 1.114129 2.171360 3.279079 3.552176 3.055917 23 H 2.171362 1.114130 2.106594 3.055836 3.552069 16 17 18 19 20 16 H 0.000000 17 H 2.480135 0.000000 18 H 4.190270 2.308038 0.000000 19 H 4.942293 4.190201 2.480136 0.000000 20 H 4.288395 4.887108 4.266845 2.496241 0.000000 21 H 2.496239 4.266810 4.887162 4.288391 2.460214 22 H 2.585371 1.762879 2.881137 4.219649 4.597168 23 H 4.219575 2.881216 1.762878 2.585400 3.949333 21 22 23 21 H 0.000000 22 H 3.949418 0.000000 23 H 4.597052 2.250152 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): 1.8829732 1.0325628 0.9566123 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 378.5428825848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337337271584E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.94D-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=3.42D-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 -0.001520343 0.000000925 0.000830296 2 6 -0.011091601 0.000249796 -0.010419755 3 6 -0.011087721 -0.000251674 -0.010414392 4 1 0.000003737 -0.000000071 0.000042479 5 1 -0.000520152 -0.000043219 -0.000345811 6 1 -0.000520191 0.000043198 -0.000345805 7 1 -0.000171406 0.000000154 0.000195973 8 8 -0.002874650 0.000058812 -0.000129557 9 8 -0.002874648 -0.000056635 -0.000131713 10 6 0.011477546 0.002768364 0.008309009 11 6 0.002330871 0.000084607 0.001410776 12 6 0.002333701 -0.000084971 0.001411890 13 6 0.011483692 -0.002769734 0.008316187 14 6 0.000523208 -0.000483268 0.000342732 15 6 0.000521614 0.000483844 0.000341093 16 1 0.001593060 0.000353746 0.001076042 17 1 -0.000728394 -0.000084281 0.000240617 18 1 -0.000728439 0.000084582 0.000240666 19 1 0.001593379 -0.000353908 0.001076604 20 1 -0.000313393 0.000067959 -0.000154804 21 1 -0.000313462 -0.000067787 -0.000154833 22 1 0.000441525 -0.000027310 -0.000868696 23 1 0.000442066 0.000026870 -0.000868999 ------------------------------------------------------------------- Cartesian Forces: Max 0.011483692 RMS 0.003666927 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 = 0.000000174 at pt 34 Maximum DWI gradient std dev = 0.002270343 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.57782 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381926 0.000262 0.332592 2 6 0 -0.731669 -0.674056 -1.101711 3 6 0 -0.731528 0.673542 -1.102041 4 1 0 -2.203938 0.000510 1.415221 5 1 0 -0.227871 -1.450283 -1.634858 6 1 0 -0.227523 1.449408 -1.635516 7 1 0 -3.430233 0.000296 0.008144 8 8 0 -1.727066 1.167590 -0.242855 9 8 0 -1.727316 -1.167483 -0.242287 10 6 0 1.180151 1.406300 0.407576 11 6 0 2.131537 0.771448 -0.567131 12 6 0 2.131210 -0.772364 -0.566628 13 6 0 1.179476 -1.406184 0.408415 14 6 0 0.645832 -0.728700 1.442309 15 6 0 0.646182 0.729685 1.441870 16 1 0 1.027011 2.476448 0.281930 17 1 0 1.966447 1.152140 -1.592607 18 1 0 1.966066 -1.153652 -1.591872 19 1 0 1.025824 -2.476335 0.283404 20 1 0 0.087580 -1.228412 2.230260 21 1 0 0.088168 1.230134 2.229525 22 1 0 3.150243 1.124393 -0.286586 23 1 0 3.149739 -1.125558 -0.285748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288072 0.000000 3 C 2.288075 1.347598 0.000000 4 H 1.097163 2.992918 2.992920 0.000000 5 H 3.258051 1.067983 2.246819 3.913135 0.000000 6 H 3.258055 2.246822 1.067982 3.913121 2.899691 7 H 1.097367 2.994791 2.994792 1.866458 3.880562 8 O 1.456926 2.262765 1.404770 2.082954 3.322426 9 O 1.456924 1.404775 2.262774 2.082957 2.065809 10 C 3.830268 3.203261 2.543697 3.800480 3.783402 11 C 4.666431 3.251647 2.914250 4.829121 3.412174 12 C 4.666256 2.914113 3.251550 4.828930 2.676930 13 C 3.829807 2.543416 3.202916 3.799992 2.481438 14 C 3.306082 2.893533 3.215139 2.941712 3.279176 15 C 3.306357 3.215395 2.893565 2.942039 3.870722 16 H 4.213658 3.864336 2.873726 4.225358 4.546210 17 H 4.893011 3.294814 2.783663 5.269287 3.404324 18 H 4.892863 2.783531 3.294781 5.269121 2.214316 19 H 4.212922 2.873244 3.863867 4.224587 2.510829 20 H 3.348021 3.475703 3.923340 2.724994 3.884311 21 H 3.348477 3.923672 3.475776 2.725585 4.713594 22 H 5.679080 4.355237 3.992040 5.729443 4.456282 23 H 5.678832 3.991864 4.355149 5.729152 3.651547 6 7 8 9 10 6 H 0.000000 7 H 3.880580 0.000000 8 O 2.065806 2.079989 0.000000 9 O 3.322437 2.079987 2.335073 0.000000 10 C 2.481457 4.836531 2.988637 3.937010 0.000000 11 C 2.676983 5.644369 3.892415 4.330788 1.502740 12 C 3.412097 5.644202 4.330651 3.892241 2.569078 13 C 3.783081 4.836095 3.936552 2.988282 2.812484 14 C 3.870389 4.382074 3.473663 2.943166 2.431952 15 C 3.278973 4.382321 2.943189 3.474065 1.346363 16 H 2.511028 5.106203 3.094099 4.597756 1.088327 17 H 2.214432 5.745720 3.932442 4.565950 2.164161 18 H 3.404358 5.745580 4.565877 3.932257 3.341977 19 H 4.545832 5.105479 4.597122 3.093417 3.887684 20 H 4.713198 4.338494 3.892308 3.067743 3.384907 21 H 3.884106 4.338914 3.067841 3.892865 2.131421 22 H 3.651650 6.682300 4.877696 5.389364 2.107747 23 H 4.456256 6.682062 5.389210 4.877429 3.281811 11 12 13 14 15 11 C 0.000000 12 C 1.543811 0.000000 13 C 2.569083 1.502742 0.000000 14 C 2.914724 2.498816 1.346365 0.000000 15 C 2.498822 2.914708 2.431947 1.458385 0.000000 16 H 2.201797 3.534697 3.887682 3.429978 2.131120 17 H 1.106246 2.187120 3.341920 3.806875 3.336108 18 H 2.187117 1.106246 2.164173 3.336144 3.806920 19 H 3.534700 2.201806 1.088329 2.131123 3.429976 20 H 4.000325 3.493850 2.131422 1.087302 2.183516 21 H 3.493857 4.000310 3.384902 2.183512 1.087303 22 H 1.114019 2.171299 3.281885 3.563020 3.068172 23 H 2.171300 1.114020 2.107735 3.068098 3.562919 16 17 18 19 20 16 H 0.000000 17 H 2.479964 0.000000 18 H 4.191728 2.305792 0.000000 19 H 4.952783 4.191660 2.479960 0.000000 20 H 4.290048 4.879701 4.259459 2.495568 0.000000 21 H 2.495566 4.259425 4.879755 4.290045 2.458546 22 H 2.580577 1.762905 2.880197 4.219394 4.609785 23 H 4.219323 2.880273 1.762904 2.580609 3.964555 21 22 23 21 H 0.000000 22 H 3.964631 0.000000 23 H 4.609674 2.249952 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): 1.8759118 1.0262878 0.9520604 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 378.0775343898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360441617468E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-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 -0.001429894 0.000000785 0.000795578 2 6 -0.010141266 0.000169547 -0.009300987 3 6 -0.010138380 -0.000171169 -0.009296979 4 1 0.000028073 -0.000000067 0.000037146 5 1 -0.000562883 -0.000029357 -0.000409189 6 1 -0.000562901 0.000029318 -0.000409169 7 1 -0.000168046 0.000000151 0.000210375 8 8 -0.002922747 0.000004258 -0.000379167 9 8 -0.002923083 -0.000002417 -0.000381284 10 6 0.010455351 0.002210873 0.007503250 11 6 0.002362141 0.000061344 0.001345692 12 6 0.002364711 -0.000061730 0.001346704 13 6 0.010460602 -0.002211911 0.007509180 14 6 0.000570311 -0.000356465 0.000365302 15 6 0.000568672 0.000356996 0.000363895 16 1 0.001518761 0.000297204 0.001028896 17 1 -0.000661177 -0.000081883 0.000242106 18 1 -0.000661172 0.000082158 0.000242151 19 1 0.001519115 -0.000297355 0.001029433 20 1 -0.000237135 0.000049286 -0.000122970 21 1 -0.000237248 -0.000049160 -0.000123021 22 1 0.000398866 -0.000010879 -0.000798361 23 1 0.000399328 0.000010473 -0.000798579 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460602 RMS 0.003333112 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 = 0.002385474 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83566 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383853 0.000263 0.333679 2 6 0 -0.745143 -0.673805 -1.113942 3 6 0 -0.744998 0.673289 -1.114268 4 1 0 -2.203256 0.000509 1.415812 5 1 0 -0.237263 -1.450733 -1.641863 6 1 0 -0.236915 1.449857 -1.642521 7 1 0 -3.433003 0.000298 0.011743 8 8 0 -1.730150 1.167586 -0.243360 9 8 0 -1.730401 -1.167478 -0.242794 10 6 0 1.194041 1.409034 0.417483 11 6 0 2.134791 0.771486 -0.565295 12 6 0 2.134467 -0.772403 -0.564790 13 6 0 1.193373 -1.408919 0.418329 14 6 0 0.646655 -0.729120 1.442856 15 6 0 0.647003 0.730107 1.442415 16 1 0 1.051312 2.481372 0.298365 17 1 0 1.955996 1.150984 -1.589190 18 1 0 1.955615 -1.152492 -1.588454 19 1 0 1.050131 -2.481260 0.299848 20 1 0 0.084115 -1.227762 2.228559 21 1 0 0.084701 1.229485 2.227822 22 1 0 3.157140 1.124505 -0.299014 23 1 0 3.156643 -1.125677 -0.298179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288088 0.000000 3 C 2.288091 1.347094 0.000000 4 H 1.097100 2.996740 2.996741 0.000000 5 H 3.258222 1.067830 2.246691 3.914156 0.000000 6 H 3.258225 2.246694 1.067829 3.914142 2.900591 7 H 1.097433 2.991016 2.991018 1.866464 3.879776 8 O 1.457033 2.262493 1.404754 2.082967 3.322667 9 O 1.457031 1.404758 2.262500 2.082970 2.065693 10 C 3.846165 3.231705 2.578265 3.810805 3.803657 11 C 4.671304 3.268623 2.933291 4.830926 3.424017 12 C 4.671132 2.933162 3.268527 4.830737 2.691713 13 C 3.845713 2.578001 3.231366 3.810322 2.508557 14 C 3.308512 2.911594 3.231460 2.941953 3.289001 15 C 3.308785 3.231718 2.911618 2.942278 3.879531 16 H 4.237630 3.895767 2.914005 4.242120 4.570160 17 H 4.884247 3.294217 2.783723 5.258613 3.403247 18 H 4.884099 2.783594 3.294183 5.258445 2.213711 19 H 4.236904 2.913539 3.895304 4.241354 2.547471 20 H 3.345068 3.488101 3.933943 2.720528 3.890137 21 H 3.345523 3.934278 3.488168 2.721119 4.718230 22 H 5.689185 4.373310 4.011847 5.739150 4.467333 23 H 5.688944 4.011682 4.373223 5.738866 3.664661 6 7 8 9 10 6 H 0.000000 7 H 3.879793 0.000000 8 O 2.065691 2.080228 0.000000 9 O 3.322676 2.080227 2.335064 0.000000 10 C 2.508568 4.853731 3.007641 3.953067 0.000000 11 C 2.691763 5.650490 3.898500 4.336277 1.502441 12 C 3.423944 5.650326 4.336143 3.898329 2.570589 13 C 3.803344 4.853304 3.952619 3.007296 2.817954 14 C 3.879199 4.384490 3.477071 2.946858 2.433665 15 C 3.288796 4.384735 2.946877 3.477472 1.345615 16 H 2.547663 5.132930 3.123464 4.620053 1.088333 17 H 2.213826 5.738325 3.924182 4.558242 2.161921 18 H 3.403283 5.738185 4.558169 3.923996 3.341436 19 H 4.569789 5.132215 4.619428 3.122794 3.894732 20 H 4.717834 4.335035 3.890968 3.066544 3.385945 21 H 3.889930 4.335453 3.066636 3.891526 2.130775 22 H 3.664760 6.692563 4.887796 5.398556 2.109048 23 H 4.467311 6.692332 5.398407 4.887536 3.284622 11 12 13 14 15 11 C 0.000000 12 C 1.543889 0.000000 13 C 2.570594 1.502443 0.000000 14 C 2.915311 2.499220 1.345616 0.000000 15 C 2.499225 2.915297 2.433661 1.459227 0.000000 16 H 2.200805 3.536285 3.894732 3.432327 2.130551 17 H 1.106502 2.186472 3.341381 3.800324 3.328848 18 H 2.186470 1.106501 2.161931 3.328883 3.800370 19 H 3.536286 2.200813 1.088334 2.130553 3.432324 20 H 4.000986 3.494867 2.130776 1.087393 2.183601 21 H 3.494873 4.000972 3.385941 2.183598 1.087394 22 H 1.113879 2.171349 3.284692 3.573874 3.080408 23 H 2.171351 1.113880 2.109037 3.080340 3.573778 16 17 18 19 20 16 H 0.000000 17 H 2.480171 0.000000 18 H 4.193187 2.303476 0.000000 19 H 4.962633 4.193120 2.480164 0.000000 20 H 4.291712 4.872122 4.251796 2.494869 0.000000 21 H 2.494868 4.251763 4.872176 4.291710 2.457247 22 H 2.575356 1.762952 2.879416 4.218965 4.622258 23 H 4.218896 2.879487 1.762951 2.575390 3.979353 21 22 23 21 H 0.000000 22 H 3.979423 0.000000 23 H 4.622153 2.250183 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): 1.8691344 1.0198558 0.9474174 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 377.6078978908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000157 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381500656229E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-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 -0.001332507 0.000000674 0.000760504 2 6 -0.009231590 0.000115345 -0.008252548 3 6 -0.009229497 -0.000116722 -0.008249641 4 1 0.000052419 -0.000000063 0.000031536 5 1 -0.000581031 -0.000019965 -0.000442206 6 1 -0.000581041 0.000019913 -0.000442188 7 1 -0.000163333 0.000000147 0.000223671 8 8 -0.002954289 -0.000030049 -0.000603396 9 8 -0.002954873 0.000031578 -0.000605437 10 6 0.009482763 0.001735311 0.006744870 11 6 0.002350939 0.000042469 0.001271490 12 6 0.002353244 -0.000042849 0.001272405 13 6 0.009487249 -0.001736089 0.006749744 14 6 0.000634409 -0.000263929 0.000382963 15 6 0.000632778 0.000264391 0.000381750 16 1 0.001422174 0.000241054 0.000965891 17 1 -0.000589146 -0.000076718 0.000240406 18 1 -0.000589100 0.000076967 0.000240446 19 1 0.001422546 -0.000241188 0.000966389 20 1 -0.000173426 0.000034664 -0.000095994 21 1 -0.000173573 -0.000034574 -0.000096064 22 1 0.000357246 -0.000000073 -0.000722225 23 1 0.000357639 -0.000000295 -0.000722368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009487249 RMS 0.003019418 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 = 0.000000088 at pt 69 Maximum DWI gradient std dev = 0.002590856 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09350 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385825 0.000264 0.334825 2 6 0 -0.758630 -0.673612 -1.125878 3 6 0 -0.758483 0.673094 -1.126199 4 1 0 -2.202067 0.000508 1.416370 5 1 0 -0.247795 -1.451041 -1.649947 6 1 0 -0.247447 1.450164 -1.650605 7 1 0 -3.435970 0.000301 0.015937 8 8 0 -1.733577 1.167552 -0.244159 9 8 0 -1.733829 -1.167442 -0.243596 10 6 0 1.207900 1.411377 0.427269 11 6 0 2.138335 0.771503 -0.563385 12 6 0 2.138014 -0.772420 -0.562879 13 6 0 1.207238 -1.411264 0.428122 14 6 0 0.647668 -0.729454 1.443491 15 6 0 0.648014 0.730441 1.443048 16 1 0 1.076189 2.485903 0.315218 17 1 0 1.945798 1.149828 -1.585497 18 1 0 1.945418 -1.151332 -1.584761 19 1 0 1.075014 -2.485794 0.316710 20 1 0 0.081369 -1.227270 2.227121 21 1 0 0.081952 1.228994 2.226383 22 1 0 3.164012 1.124783 -0.311306 23 1 0 3.163521 -1.125962 -0.310472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288127 0.000000 3 C 2.288129 1.346707 0.000000 4 H 1.097045 3.000162 3.000161 0.000000 5 H 3.258340 1.067706 2.246567 3.915160 0.000000 6 H 3.258343 2.246569 1.067706 3.915147 2.901205 7 H 1.097495 2.987650 2.987652 1.866475 3.878921 8 O 1.457124 2.262263 1.404739 2.082986 3.322772 9 O 1.457123 1.404743 2.262270 2.082988 2.065563 10 C 3.861948 3.259860 2.612468 3.820569 3.824567 11 C 4.676496 3.285904 2.952625 4.832489 3.437140 12 C 4.676327 2.952504 3.285808 4.832303 2.708197 13 C 3.861505 2.612218 3.259528 3.820091 2.537139 14 C 3.311149 2.929582 3.247724 2.941865 3.300288 15 C 3.311419 3.247983 2.929600 2.942188 3.889467 16 H 4.261962 3.927576 2.954653 4.258719 4.595033 17 H 4.875662 3.293951 2.784126 5.247563 3.403016 18 H 4.875515 2.784002 3.293917 5.247395 2.214556 19 H 4.261246 2.954202 3.927120 4.257958 2.586170 20 H 3.342854 3.500677 3.944806 2.716401 3.897445 21 H 3.343306 3.945142 3.500737 2.716992 4.724114 22 H 5.699361 4.391455 4.031629 5.748361 4.479649 23 H 5.699126 4.031474 4.391370 5.748083 3.679260 6 7 8 9 10 6 H 0.000000 7 H 3.878936 0.000000 8 O 2.065560 2.080449 0.000000 9 O 3.322780 2.080449 2.334995 0.000000 10 C 2.537144 4.870920 3.026971 3.969149 0.000000 11 C 2.708243 5.657141 3.905184 4.342284 1.502180 12 C 3.437070 5.656981 4.342153 3.905017 2.571862 13 C 3.824262 4.870503 3.968709 3.026637 2.822641 14 C 3.889138 4.387090 3.480966 2.951207 2.435102 15 C 3.300082 4.387331 2.951222 3.481365 1.344974 16 H 2.586354 5.160171 3.153686 4.642780 1.088351 17 H 2.214670 5.731442 3.916286 4.550834 2.159659 18 H 3.403054 5.731303 4.550763 3.916100 3.340610 19 H 4.594670 5.159468 4.642165 3.153029 3.901003 20 H 4.723720 4.332198 3.890556 3.066425 3.386886 21 H 3.897236 4.332613 3.066513 3.891113 2.130219 22 H 3.679354 6.703082 4.898235 5.408116 2.110451 23 H 4.479630 6.702858 5.407973 4.897983 3.287371 11 12 13 14 15 11 C 0.000000 12 C 1.543923 0.000000 13 C 2.571866 1.502181 0.000000 14 C 2.915906 2.499700 1.344975 0.000000 15 C 2.499704 2.915894 2.435098 1.459894 0.000000 16 H 2.199833 3.537682 3.901003 3.434406 2.130020 17 H 1.106758 2.185802 3.340557 3.793627 3.321478 18 H 2.185799 1.106757 2.159669 3.321512 3.793673 19 H 3.537683 2.199840 1.088352 2.130021 3.434404 20 H 4.001641 3.495823 2.130219 1.087470 2.183686 21 H 3.495828 4.001628 3.386882 2.183683 1.087471 22 H 1.113716 2.171483 3.287438 3.584618 3.092492 23 H 2.171484 1.113717 2.110441 3.092430 3.584528 16 17 18 19 20 16 H 0.000000 17 H 2.480732 0.000000 18 H 4.194634 2.301160 0.000000 19 H 4.971697 4.194568 2.480722 0.000000 20 H 4.293331 4.864436 4.243924 2.494170 0.000000 21 H 2.494168 4.243891 4.864491 4.293329 2.456264 22 H 2.569861 1.763019 2.878777 4.218362 4.634485 23 H 4.218295 2.878847 1.763018 2.569896 3.993658 21 22 23 21 H 0.000000 22 H 3.993721 0.000000 23 H 4.634384 2.250745 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): 1.8626406 1.0132698 0.9426748 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 377.1344637192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400610839089E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232243 0.000000588 0.000726152 2 6 -0.008371793 0.000078470 -0.007286523 3 6 -0.008370314 -0.000079620 -0.007284471 4 1 0.000075667 -0.000000059 0.000025767 5 1 -0.000580916 -0.000013597 -0.000452702 6 1 -0.000580928 0.000013539 -0.000452693 7 1 -0.000157482 0.000000142 0.000235557 8 8 -0.002971932 -0.000048195 -0.000798968 9 8 -0.002972687 0.000049443 -0.000800894 10 6 0.008565213 0.001339818 0.006036326 11 6 0.002308547 0.000028589 0.001196068 12 6 0.002310598 -0.000028942 0.001196897 13 6 0.008569054 -0.001340399 0.006040325 14 6 0.000711918 -0.000196408 0.000398759 15 6 0.000710332 0.000196785 0.000397698 16 1 0.001311301 0.000188490 0.000892589 17 1 -0.000515753 -0.000069919 0.000235862 18 1 -0.000515676 0.000070142 0.000235897 19 1 0.001311676 -0.000188600 0.000893042 20 1 -0.000120564 0.000023645 -0.000073289 21 1 -0.000120732 -0.000023585 -0.000073374 22 1 0.000318189 0.000006328 -0.000643971 23 1 0.000318523 -0.000006652 -0.000644053 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569054 RMS 0.002728185 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 = 0.002843361 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.35134 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387836 0.000265 0.336035 2 6 0 -0.772135 -0.673464 -1.137517 3 6 0 -0.771986 0.672944 -1.137836 4 1 0 -2.200298 0.000507 1.416885 5 1 0 -0.259320 -1.451244 -1.658920 6 1 0 -0.258972 1.450366 -1.659577 7 1 0 -3.439140 0.000304 0.020796 8 8 0 -1.737382 1.167499 -0.245274 9 8 0 -1.737635 -1.167388 -0.244712 10 6 0 1.221723 1.413359 0.436930 11 6 0 2.142166 0.771501 -0.561396 12 6 0 2.141848 -0.772418 -0.560889 13 6 0 1.221068 -1.413246 0.437789 14 6 0 0.648925 -0.729716 1.444226 15 6 0 0.649268 0.730704 1.443781 16 1 0 1.101385 2.489994 0.332312 17 1 0 1.935978 1.148697 -1.581534 18 1 0 1.935600 -1.150198 -1.580798 19 1 0 1.100217 -2.489887 0.333813 20 1 0 0.079316 -1.226909 2.225939 21 1 0 0.079896 1.228635 2.225199 22 1 0 3.170857 1.125181 -0.323335 23 1 0 3.170373 -1.126366 -0.322502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288177 0.000000 3 C 2.288179 1.346408 0.000000 4 H 1.096999 3.003141 3.003139 0.000000 5 H 3.258421 1.067606 2.246448 3.916063 0.000000 6 H 3.258423 2.246449 1.067606 3.916051 2.901609 7 H 1.097550 2.984722 2.984725 1.866492 3.878104 8 O 1.457205 2.262066 1.404721 2.083011 3.322781 9 O 1.457204 1.404724 2.262072 2.083012 2.065423 10 C 3.877620 3.287733 2.646314 3.829712 3.846040 11 C 4.681998 3.303481 2.972251 4.833738 3.451417 12 C 4.681832 2.972136 3.303387 4.833553 2.726185 13 C 3.877184 2.646078 3.287407 3.829239 2.566939 14 C 3.314043 2.947537 3.263968 2.941436 3.312857 15 C 3.314309 3.264227 2.947549 2.941758 3.900408 16 H 4.286423 3.959538 2.995417 4.274922 4.620592 17 H 4.867374 3.294131 2.785009 5.236185 3.403676 18 H 4.867228 2.784888 3.294098 5.236017 2.216845 19 H 4.285718 2.994981 3.959090 4.274168 2.626424 20 H 3.341337 3.513418 3.955899 2.712519 3.906037 21 H 3.341786 3.956235 3.513473 2.713108 4.731088 22 H 5.709577 4.409672 4.051412 5.756958 4.493090 23 H 5.709348 4.051264 4.409589 5.756685 3.695179 6 7 8 9 10 6 H 0.000000 7 H 3.878118 0.000000 8 O 2.065421 2.080654 0.000000 9 O 3.322788 2.080653 2.334887 0.000000 10 C 2.566938 4.888102 3.046662 3.985310 0.000000 11 C 2.726228 5.664333 3.912497 4.348842 1.501950 12 C 3.451351 5.664176 4.348715 3.912334 2.572916 13 C 3.845743 4.887693 3.984877 3.046338 2.826606 14 C 3.900080 4.389916 3.485441 2.956305 2.436291 15 C 3.312650 4.390154 2.956314 3.485838 1.344423 16 H 2.626599 5.187674 3.184524 4.665772 1.088379 17 H 2.216957 5.725221 3.908902 4.543872 2.157407 18 H 3.403716 5.725084 4.543802 3.908717 3.339561 19 H 4.620237 5.186983 4.665167 3.183881 3.906498 20 H 4.730695 4.329924 3.891076 3.067405 3.387722 21 H 3.905826 4.330335 3.067486 3.891632 2.129741 22 H 3.695269 6.713854 4.909041 5.418057 2.111912 23 H 4.493075 6.713636 5.417918 4.908796 3.290012 11 12 13 14 15 11 C 0.000000 12 C 1.543919 0.000000 13 C 2.572919 1.501951 0.000000 14 C 2.916495 2.500225 1.344424 0.000000 15 C 2.500229 2.916483 2.436288 1.460421 0.000000 16 H 2.198899 3.538885 3.906499 3.436220 2.129525 17 H 1.107010 2.185128 3.339509 3.786841 3.314042 18 H 2.185126 1.107009 2.157416 3.314076 3.786888 19 H 3.538885 2.198905 1.088380 2.129526 3.436218 20 H 4.002278 3.496714 2.129741 1.087534 2.183773 21 H 3.496718 4.002267 3.387719 2.183770 1.087535 22 H 1.113539 2.171675 3.290076 3.595143 3.104307 23 H 2.171677 1.113540 2.111903 3.104248 3.595058 16 17 18 19 20 16 H 0.000000 17 H 2.481618 0.000000 18 H 4.196058 2.298895 0.000000 19 H 4.979881 4.195991 2.481605 0.000000 20 H 4.294859 4.856701 4.235908 2.493490 0.000000 21 H 2.493489 4.235876 4.856757 4.294857 2.455544 22 H 2.564235 1.763106 2.878267 4.217595 4.646370 23 H 4.217529 2.878334 1.763105 2.564271 4.007405 21 22 23 21 H 0.000000 22 H 4.007464 0.000000 23 H 4.646274 2.251548 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): 1.8564231 1.0065303 0.9378216 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 376.6572579489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417886684015E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001132327 0.000000517 0.000692905 2 6 -0.007567259 0.000053257 -0.006407856 3 6 -0.007566249 -0.000054207 -0.006406450 4 1 0.000096948 -0.000000056 0.000019879 5 1 -0.000567633 -0.000009232 -0.000447086 6 1 -0.000567646 0.000009172 -0.000447086 7 1 -0.000150630 0.000000138 0.000245701 8 8 -0.002976332 -0.000054607 -0.000964360 9 8 -0.002977189 0.000055612 -0.000966139 10 6 0.007704328 0.001018173 0.005377498 11 6 0.002244168 0.000019281 0.001124520 12 6 0.002245983 -0.000019591 0.001125275 13 6 0.007707632 -0.001018605 0.005380783 14 6 0.000798456 -0.000147110 0.000414546 15 6 0.000796947 0.000147393 0.000413605 16 1 0.001192738 0.000141576 0.000813442 17 1 -0.000443535 -0.000062435 0.000228819 18 1 -0.000443436 0.000062632 0.000228850 19 1 0.001193105 -0.000141663 0.000813845 20 1 -0.000076627 0.000015674 -0.000054049 21 1 -0.000076809 -0.000015638 -0.000054145 22 1 0.000282540 0.000009600 -0.000566232 23 1 0.000282826 -0.000009881 -0.000566267 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707632 RMS 0.002460197 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 = 0.003111419 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.60917 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389882 0.000266 0.337317 2 6 0 -0.785662 -0.673348 -1.148862 3 6 0 -0.785511 0.672827 -1.149179 4 1 0 -2.197883 0.000506 1.417347 5 1 0 -0.271711 -1.451369 -1.668618 6 1 0 -0.271364 1.450490 -1.669276 7 1 0 -3.442518 0.000307 0.026388 8 8 0 -1.741600 1.167437 -0.246723 9 8 0 -1.741855 -1.167324 -0.246164 10 6 0 1.235497 1.415014 0.446454 11 6 0 2.146283 0.771485 -0.559317 12 6 0 2.145969 -0.772403 -0.558808 13 6 0 1.234847 -1.414902 0.447318 14 6 0 0.650485 -0.729923 1.445076 15 6 0 0.650825 0.730911 1.444630 16 1 0 1.126663 2.493621 0.349479 17 1 0 1.926658 1.147610 -1.577310 18 1 0 1.926282 -1.149107 -1.576573 19 1 0 1.125503 -2.493516 0.350988 20 1 0 0.077949 -1.226654 2.225015 21 1 0 0.078525 1.228380 2.224272 22 1 0 3.177682 1.125663 -0.334983 23 1 0 3.177204 -1.126854 -0.334150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288232 0.000000 3 C 2.288234 1.346175 0.000000 4 H 1.096964 3.005641 3.005639 0.000000 5 H 3.258476 1.067524 2.246334 3.916792 0.000000 6 H 3.258478 2.246335 1.067524 3.916781 2.901859 7 H 1.097597 2.982266 2.982269 1.866517 3.877425 8 O 1.457278 2.261893 1.404696 2.083039 3.322725 9 O 1.457277 1.404699 2.261898 2.083041 2.065279 10 C 3.893173 3.315324 2.679805 3.838172 3.867992 11 C 4.687806 3.321357 2.992171 4.834603 3.466746 12 C 4.687644 2.992063 3.321265 4.834421 2.745515 13 C 3.892745 2.679581 3.315005 3.837704 2.597736 14 C 3.317249 2.965508 3.280236 2.940662 3.326563 15 C 3.317512 3.280494 2.965515 2.940982 3.912254 16 H 4.310807 3.991454 3.036062 4.290521 4.646624 17 H 4.859497 3.294865 2.786499 5.224524 3.405269 18 H 4.859353 2.786382 3.294834 5.224357 2.220588 19 H 4.310112 3.035640 3.991015 4.289773 2.667787 20 H 3.340498 3.526332 3.967212 2.708811 3.915754 21 H 3.340942 3.967546 3.526381 2.709397 4.739020 22 H 5.719814 4.427972 4.071225 5.764836 4.507548 23 H 5.719591 4.071085 4.427893 5.764568 3.712295 6 7 8 9 10 6 H 0.000000 7 H 3.877438 0.000000 8 O 2.065277 2.080842 0.000000 9 O 3.322731 2.080842 2.334761 0.000000 10 C 2.597730 4.905270 3.066740 4.001601 0.000000 11 C 2.745556 5.672078 3.920476 4.355992 1.501744 12 C 3.466683 5.671925 4.355866 3.920317 2.573772 13 C 3.867701 4.904870 4.001176 3.066426 2.829917 14 C 3.911930 4.393016 3.490592 2.962247 2.437261 15 C 3.326355 4.393251 2.962251 3.490988 1.343948 16 H 2.667952 5.215210 3.215766 4.688891 1.088412 17 H 2.220697 5.719808 3.902175 4.537494 2.155186 18 H 3.405312 5.719673 4.537426 3.901993 3.338344 19 H 4.646277 5.214531 4.688295 3.215138 3.911243 20 H 4.738630 4.328173 3.892546 3.069516 3.388452 21 H 3.915542 4.328579 3.069591 3.893101 2.129332 22 H 3.712380 6.724884 4.920251 5.428399 2.113397 23 H 4.507537 6.724671 5.428264 4.920012 3.292517 11 12 13 14 15 11 C 0.000000 12 C 1.543888 0.000000 13 C 2.573775 1.501745 0.000000 14 C 2.917058 2.500766 1.343948 0.000000 15 C 2.500769 2.917049 2.437258 1.460834 0.000000 16 H 2.198019 3.539899 3.911244 3.437777 2.129067 17 H 1.107256 2.184467 3.338292 3.780022 3.306586 18 H 2.184464 1.107255 2.155195 3.306620 3.780070 19 H 3.539898 2.198025 1.088413 2.129068 3.437775 20 H 4.002882 3.497530 2.129332 1.087586 2.183860 21 H 3.497534 4.002873 3.388449 2.183858 1.087587 22 H 1.113351 2.171908 3.292579 3.605348 3.115743 23 H 2.171909 1.113352 2.113389 3.115688 3.605266 16 17 18 19 20 16 H 0.000000 17 H 2.482791 0.000000 18 H 4.197444 2.296717 0.000000 19 H 4.987137 4.197378 2.482776 0.000000 20 H 4.296263 4.848971 4.227815 2.492846 0.000000 21 H 2.492846 4.227783 4.849028 4.296261 2.455034 22 H 2.558608 1.763213 2.877868 4.216688 4.657824 23 H 4.216623 2.877934 1.763212 2.558644 4.020530 21 22 23 21 H 0.000000 22 H 4.020586 0.000000 23 H 4.657732 2.252518 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): 1.8504702 0.9996365 0.9328464 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 376.1760004651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433453483914E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.06D-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 -0.001035239 0.000000464 0.000660563 2 6 -0.006820866 0.000035984 -0.005617031 3 6 -0.006820188 -0.000036761 -0.005616086 4 1 0.000115594 -0.000000053 0.000013854 5 1 -0.000545127 -0.000006188 -0.000430320 6 1 -0.000545147 0.000006129 -0.000430329 7 1 -0.000142854 0.000000132 0.000253769 8 8 -0.002967019 -0.000053344 -0.001099136 9 8 -0.002967916 0.000054144 -0.001100748 10 6 0.006900169 0.000761903 0.004767204 11 6 0.002165023 0.000013612 0.001059426 12 6 0.002166627 -0.000013872 0.001060120 13 6 0.006903024 -0.000762224 0.004769913 14 6 0.000889187 -0.000111092 0.000431510 15 6 0.000887776 0.000111278 0.000430666 16 1 0.001071681 0.000101430 0.000731901 17 1 -0.000374267 -0.000054938 0.000219589 18 1 -0.000374155 0.000055110 0.000219616 19 1 0.001072031 -0.000101494 0.000732253 20 1 -0.000039872 0.000010142 -0.000037455 21 1 -0.000040056 -0.000010124 -0.000037556 22 1 0.000250673 0.000010823 -0.000490860 23 1 0.000250920 -0.000011061 -0.000490860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006903024 RMS 0.002215348 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 = 0.003371548 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.86701 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391960 0.000267 0.338676 2 6 0 -0.799212 -0.673259 -1.159919 3 6 0 -0.799060 0.672736 -1.160234 4 1 0 -2.194763 0.000505 1.417746 5 1 0 -0.284860 -1.451438 -1.678901 6 1 0 -0.284513 1.450558 -1.679559 7 1 0 -3.446108 0.000310 0.032776 8 8 0 -1.746267 1.167373 -0.248525 9 8 0 -1.746523 -1.167259 -0.247969 10 6 0 1.249198 1.416378 0.455820 11 6 0 2.150692 0.771460 -0.557131 12 6 0 2.150382 -0.772378 -0.556621 13 6 0 1.248554 -1.416267 0.456689 14 6 0 0.652410 -0.730083 1.446062 15 6 0 0.652747 0.731072 1.445615 16 1 0 1.151797 2.496779 0.366554 17 1 0 1.917958 1.146576 -1.572839 18 1 0 1.917585 -1.148070 -1.572101 19 1 0 1.150644 -2.496676 0.368072 20 1 0 0.077280 -1.226478 2.224363 21 1 0 0.077851 1.228204 2.223618 22 1 0 3.184499 1.126200 -0.346127 23 1 0 3.184028 -1.127397 -0.345294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288289 0.000000 3 C 2.288291 1.345994 0.000000 4 H 1.096941 3.007636 3.007633 0.000000 5 H 3.258518 1.067457 2.246226 3.917281 0.000000 6 H 3.258519 2.246227 1.067457 3.917270 2.901996 7 H 1.097635 2.980314 2.980317 1.866550 3.876971 8 O 1.457346 2.261742 1.404664 2.083072 3.322628 9 O 1.457346 1.404666 2.261746 2.083073 2.065136 10 C 3.908596 3.342631 2.712931 3.845889 3.890339 11 C 4.693921 3.339536 3.012394 4.835027 3.483038 12 C 4.693762 3.012291 3.339447 4.834847 2.766050 13 C 3.908175 2.712716 3.342319 3.845426 2.629323 14 C 3.320829 2.983551 3.296581 2.939549 3.341291 15 C 3.321089 3.296837 2.983554 2.939867 3.924928 16 H 4.334923 4.023145 3.076370 4.305328 4.672931 17 H 4.852144 3.296258 2.788719 5.212633 3.407834 18 H 4.852002 2.788607 3.296229 5.212467 2.225804 19 H 4.334240 3.075963 4.022715 4.304587 2.709851 20 H 3.340339 3.539443 3.978753 2.705234 3.926477 21 H 3.340778 3.979086 3.539487 2.705817 4.747810 22 H 5.730059 4.446377 4.091106 5.771906 4.522937 23 H 5.729841 4.090973 4.446301 5.771642 3.730508 6 7 8 9 10 6 H 0.000000 7 H 3.876982 0.000000 8 O 2.065134 2.081015 0.000000 9 O 3.322633 2.081015 2.334631 0.000000 10 C 2.629312 4.922409 3.087218 4.018065 0.000000 11 C 2.766088 5.680390 3.929158 4.363771 1.501560 12 C 3.482979 5.680240 4.363648 3.929003 2.574456 13 C 3.890056 4.922016 4.017645 3.086913 2.832645 14 C 3.924606 4.396442 3.496515 2.969132 2.438039 15 C 3.341082 4.396674 2.969131 3.496910 1.343538 16 H 2.710008 5.242565 3.247217 4.712013 1.088449 17 H 2.225909 5.715341 3.896253 4.531836 2.153018 18 H 3.407880 5.715209 4.531770 3.896073 3.337004 19 H 4.672593 5.241898 4.711426 3.246604 3.915278 20 H 4.747422 4.326930 3.894999 3.072814 3.389074 21 H 3.926263 4.327331 3.072881 3.895552 2.128984 22 H 3.730589 6.736182 4.931904 5.439170 2.114879 23 H 4.522929 6.735975 5.439039 4.931672 3.294866 11 12 13 14 15 11 C 0.000000 12 C 1.543837 0.000000 13 C 2.574458 1.501561 0.000000 14 C 2.917579 2.501290 1.343538 0.000000 15 C 2.501292 2.917571 2.438036 1.461155 0.000000 16 H 2.197206 3.540735 3.915279 3.439094 2.128649 17 H 1.107492 2.183828 3.336952 3.773225 3.299161 18 H 2.183825 1.107491 2.153026 3.299196 3.773274 19 H 3.540735 2.197211 1.088449 2.128650 3.439092 20 H 4.003436 3.498261 2.128984 1.087627 2.183944 21 H 3.498264 4.003429 3.389072 2.183941 1.087628 22 H 1.113158 2.172166 3.294926 3.615136 3.126698 23 H 2.172168 1.113159 2.114872 3.126644 3.615058 16 17 18 19 20 16 H 0.000000 17 H 2.484208 0.000000 18 H 4.198778 2.294646 0.000000 19 H 4.993455 4.198713 2.484191 0.000000 20 H 4.297520 4.841303 4.219717 2.492254 0.000000 21 H 2.492254 4.219685 4.841361 4.297519 2.454682 22 H 2.553092 1.763338 2.877566 4.215670 4.668761 23 H 4.215607 2.877630 1.763337 2.553128 4.032969 21 22 23 21 H 0.000000 22 H 4.033021 0.000000 23 H 4.668672 2.253598 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): 1.8447674 0.9925877 0.9277378 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 375.6902373630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447442197334E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.16D-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 -0.000942861 0.000000417 0.000628491 2 6 -0.006133670 0.000024165 -0.004911631 3 6 -0.006133228 -0.000024795 -0.004911017 4 1 0.000131110 -0.000000050 0.000007637 5 1 -0.000516408 -0.000004027 -0.000406157 6 1 -0.000516431 0.000003970 -0.000406171 7 1 -0.000134198 0.000000127 0.000259441 8 8 -0.002943027 -0.000047735 -0.001203597 9 8 -0.002943912 0.000048370 -0.001205030 10 6 0.006152364 0.000561639 0.004204044 11 6 0.002076516 0.000010540 0.001001327 12 6 0.002077935 -0.000010751 0.001001970 13 6 0.006154846 -0.000561880 0.004206290 14 6 0.000979172 -0.000084654 0.000450376 15 6 0.000977873 0.000084750 0.000449619 16 1 0.000952060 0.000068428 0.000650596 17 1 -0.000309128 -0.000047830 0.000208475 18 1 -0.000309009 0.000047977 0.000208501 19 1 0.000952389 -0.000068471 0.000650900 20 1 -0.000008920 0.000006465 -0.000022834 21 1 -0.000009098 -0.000006460 -0.000022936 22 1 0.000222706 0.000010801 -0.000419159 23 1 0.000222921 -0.000010996 -0.000419134 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154846 RMS 0.001993003 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 = 0.003603794 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.12484 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394067 0.000268 0.340115 2 6 0 -0.812787 -0.673189 -1.170696 3 6 0 -0.812634 0.672664 -1.171009 4 1 0 -2.190892 0.000503 1.418065 5 1 0 -0.298664 -1.451466 -1.689643 6 1 0 -0.298318 1.450584 -1.690302 7 1 0 -3.449909 0.000314 0.040009 8 8 0 -1.751415 1.167313 -0.250694 9 8 0 -1.751672 -1.167198 -0.250140 10 6 0 1.262793 1.417487 0.465001 11 6 0 2.155400 0.771428 -0.554823 12 6 0 2.155092 -0.772347 -0.554311 13 6 0 1.262154 -1.417377 0.465876 14 6 0 0.654760 -0.730207 1.447209 15 6 0 0.655095 0.731196 1.446759 16 1 0 1.176571 2.499477 0.383374 17 1 0 1.909998 1.145601 -1.568139 18 1 0 1.909629 -1.147091 -1.567401 19 1 0 1.175427 -2.499376 0.384901 20 1 0 0.077336 -1.226359 2.224009 21 1 0 0.077902 1.228086 2.223261 22 1 0 3.191327 1.126769 -0.356648 23 1 0 3.190861 -1.127971 -0.355813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288349 0.000000 3 C 2.288350 1.345853 0.000000 4 H 1.096930 3.009105 3.009103 0.000000 5 H 3.258553 1.067401 2.246125 3.917473 0.000000 6 H 3.258554 2.246126 1.067402 3.917463 2.902051 7 H 1.097664 2.978896 2.978899 1.866592 3.876816 8 O 1.457412 2.261608 1.404623 2.083108 3.322508 9 O 1.457412 1.404625 2.261611 2.083110 2.064997 10 C 3.923867 3.369639 2.745667 3.852806 3.912996 11 C 4.700346 3.358028 3.032930 4.834962 3.500215 12 C 4.700189 3.032832 3.357941 4.834784 2.787669 13 C 3.923454 2.745462 3.369334 3.852347 2.661499 14 C 3.324846 3.001728 3.313059 2.938115 3.356944 15 C 3.325102 3.313313 3.001727 2.938430 3.938361 16 H 4.358598 4.054441 3.116134 4.319173 4.699327 17 H 4.845431 3.298411 2.791793 5.200573 3.411408 18 H 4.845291 2.791685 3.298386 5.200408 2.232520 19 H 4.357925 3.115740 4.054020 4.318440 2.752234 20 H 3.340883 3.552793 3.990549 2.701776 3.938112 21 H 3.341318 3.990879 3.552832 2.702355 4.757376 22 H 5.740306 4.464914 4.111095 5.778093 4.539186 23 H 5.740093 4.110968 4.464841 5.777833 3.749738 6 7 8 9 10 6 H 0.000000 7 H 3.876827 0.000000 8 O 2.064995 2.081172 0.000000 9 O 3.322512 2.081172 2.334510 0.000000 10 C 2.661484 4.939490 3.108095 4.034727 0.000000 11 C 2.787704 5.689281 3.938580 4.372220 1.501393 12 C 3.500159 5.689134 4.372099 3.938430 2.574989 13 C 3.912720 4.939104 4.034314 3.107799 2.834864 14 C 3.938043 4.400248 3.503303 2.977057 2.438653 15 C 3.356735 4.400476 2.977051 3.503696 1.343184 16 H 2.752382 5.269538 3.278689 4.735024 1.088485 17 H 2.232621 5.711954 3.891282 4.527028 2.150920 18 H 3.411458 5.711825 4.526966 3.891106 3.335583 19 H 4.698997 5.268883 4.734446 3.278091 3.918656 20 H 4.756992 4.326203 3.898480 3.077366 3.389593 21 H 3.937896 4.326600 3.077425 3.899030 2.128689 22 H 3.749815 6.747759 4.944043 5.450400 2.116333 23 H 4.539183 6.747557 5.450272 4.943818 3.297050 11 12 13 14 15 11 C 0.000000 12 C 1.543775 0.000000 13 C 2.574991 1.501393 0.000000 14 C 2.918040 2.501770 1.343185 0.000000 15 C 2.501773 2.918033 2.438651 1.461403 0.000000 16 H 2.196469 3.541411 3.918657 3.440188 2.128273 17 H 1.107717 2.183218 3.335531 3.766510 3.291828 18 H 2.183216 1.107716 2.150928 3.291862 3.766560 19 H 3.541410 2.196473 1.088486 2.128274 3.440186 20 H 4.003924 3.498894 2.128689 1.087660 2.184020 21 H 3.498898 4.003918 3.389591 2.184018 1.087661 22 H 1.112963 2.172440 3.297109 3.624421 3.137073 23 H 2.172442 1.112964 2.116326 3.137022 3.624345 16 17 18 19 20 16 H 0.000000 17 H 2.485820 0.000000 18 H 4.200042 2.292691 0.000000 19 H 4.998854 4.199978 2.485802 0.000000 20 H 4.298618 4.833760 4.211694 2.491725 0.000000 21 H 2.491725 4.211662 4.833819 4.298616 2.454445 22 H 2.547784 1.763482 2.877345 4.214579 4.679096 23 H 4.214516 2.877407 1.763481 2.547819 4.044651 21 22 23 21 H 0.000000 22 H 4.044701 0.000000 23 H 4.679011 2.254741 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): 1.8392989 0.9853837 0.9224862 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 375.1994557626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.459985692524E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-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 -0.000856561 0.000000377 0.000595794 2 6 -0.005505345 0.000016120 -0.004287374 3 6 -0.005505055 -0.000016625 -0.004286961 4 1 0.000143126 -0.000000048 0.000001168 5 1 -0.000483753 -0.000002463 -0.000377426 6 1 -0.000483777 0.000002413 -0.000377443 7 1 -0.000124699 0.000000121 0.000262419 8 8 -0.002903339 -0.000040269 -0.001278570 9 8 -0.002904181 0.000040768 -0.001279806 10 6 0.005460487 0.000407972 0.003686750 11 6 0.001982598 0.000009071 0.000949428 12 6 0.001983857 -0.000009232 0.000950024 13 6 0.005462659 -0.000408155 0.003688626 14 6 0.001063722 -0.000065040 0.000471421 15 6 0.001062544 0.000065056 0.000470733 16 1 0.000836790 0.000042436 0.000571526 17 1 -0.000248917 -0.000041288 0.000195750 18 1 -0.000248797 0.000041411 0.000195774 19 1 0.000837097 -0.000042462 0.000571788 20 1 0.000017213 0.000004140 -0.000009718 21 1 0.000017045 -0.000004144 -0.000009817 22 1 0.000198549 0.000010091 -0.000352063 23 1 0.000198737 -0.000010250 -0.000352023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505345 RMS 0.001792183 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 = 0.003789720 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.38267 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396204 0.000269 0.341635 2 6 0 -0.826386 -0.673134 -1.181200 3 6 0 -0.826232 0.672609 -1.181512 4 1 0 -2.186241 0.000502 1.418287 5 1 0 -0.313027 -1.451464 -1.700729 6 1 0 -0.312682 1.450581 -1.701388 7 1 0 -3.453915 0.000317 0.048120 8 8 0 -1.757067 1.167260 -0.253237 9 8 0 -1.757326 -1.167145 -0.252685 10 6 0 1.276242 1.418377 0.473965 11 6 0 2.160413 0.771394 -0.552375 12 6 0 2.160108 -0.772313 -0.551862 13 6 0 1.275608 -1.418266 0.474844 14 6 0 0.657596 -0.730301 1.448544 15 6 0 0.657927 0.731290 1.448093 16 1 0 1.200776 2.501740 0.399779 17 1 0 1.902898 1.144685 -1.563239 18 1 0 1.902532 -1.146172 -1.562499 19 1 0 1.199640 -2.501640 0.401314 20 1 0 0.078155 -1.226279 2.223989 21 1 0 0.078717 1.228006 2.223238 22 1 0 3.198185 1.127352 -0.366421 23 1 0 3.197724 -1.128559 -0.365585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288411 0.000000 3 C 2.288412 1.345743 0.000000 4 H 1.096934 3.010037 3.010034 0.000000 5 H 3.258589 1.067355 2.246030 3.917320 0.000000 6 H 3.258591 2.246031 1.067355 3.917311 2.902046 7 H 1.097682 2.978032 2.978035 1.866643 3.877025 8 O 1.457476 2.261489 1.404574 2.083148 3.322379 9 O 1.457476 1.404577 2.261492 2.083150 2.064865 10 C 3.938958 3.396326 2.777980 3.858873 3.935868 11 C 4.707084 3.376840 3.053788 4.834375 3.518198 12 C 4.706930 3.053694 3.376756 4.834199 2.810256 13 C 3.938552 2.777784 3.396028 3.858418 2.694064 14 C 3.329365 3.020103 3.329729 2.936392 3.373441 15 C 3.329618 3.329981 3.020098 2.936704 3.952498 16 H 4.381666 4.085181 3.155149 4.331909 4.725627 17 H 4.839473 3.301425 2.795840 5.188420 3.416023 18 H 4.839337 2.795737 3.301404 5.188257 2.240761 19 H 4.381005 3.154768 4.084770 4.331182 2.794568 20 H 3.342175 3.566437 4.002641 2.698452 3.950587 21 H 3.342604 4.002967 3.566472 2.699027 4.767656 22 H 5.750551 4.483613 4.131234 5.783339 4.556235 23 H 5.750343 4.131114 4.483544 5.783084 3.769914 6 7 8 9 10 6 H 0.000000 7 H 3.877034 0.000000 8 O 2.064864 2.081313 0.000000 9 O 3.322383 2.081314 2.334405 0.000000 10 C 2.694045 4.956473 3.129352 4.051601 0.000000 11 C 2.810288 5.698757 3.948777 4.381372 1.501239 12 C 3.518147 5.698613 4.381253 3.948631 2.575396 13 C 3.935599 4.956094 4.051194 3.129065 2.836643 14 C 3.952184 4.404488 3.511039 2.986111 2.439128 15 C 3.373231 4.404713 2.986099 3.511431 1.342880 16 H 2.794708 5.295935 3.310000 4.757813 1.088519 17 H 2.240859 5.709772 3.887410 4.523201 2.148908 18 H 3.416078 5.709646 4.523141 3.887237 3.334117 19 H 4.725306 5.295292 4.757245 3.309417 3.921438 20 H 4.767276 4.326023 3.903040 3.083246 3.390015 21 H 3.950370 4.326413 3.083297 3.903587 2.128441 22 H 3.769986 6.759622 4.956705 5.462118 2.117737 23 H 4.556235 6.759425 5.461993 4.956487 3.299063 11 12 13 14 15 11 C 0.000000 12 C 1.543707 0.000000 13 C 2.575397 1.501240 0.000000 14 C 2.918428 2.502185 1.342880 0.000000 15 C 2.502188 2.918422 2.439126 1.461591 0.000000 16 H 2.195814 3.541943 3.921439 3.441081 2.127943 17 H 1.107928 2.182641 3.334065 3.759945 3.284656 18 H 2.182639 1.107928 2.148915 3.284691 3.759996 19 H 3.541942 2.195817 1.088520 2.127943 3.441080 20 H 4.004334 3.499423 2.128441 1.087686 2.184085 21 H 3.499426 4.004328 3.390013 2.184083 1.087687 22 H 1.112770 2.172721 3.299121 3.633121 3.146782 23 H 2.172723 1.112770 2.117730 3.146732 3.633047 16 17 18 19 20 16 H 0.000000 17 H 2.487572 0.000000 18 H 4.201221 2.290857 0.000000 19 H 5.003380 4.201157 2.487551 0.000000 20 H 4.299552 4.826412 4.203839 2.491268 0.000000 21 H 2.491268 4.203806 4.826472 4.299550 2.454286 22 H 2.542764 1.763644 2.877191 4.213452 4.688751 23 H 4.213389 2.877253 1.763643 2.542799 4.055509 21 22 23 21 H 0.000000 22 H 4.055558 0.000000 23 H 4.688668 2.255911 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): 1.8340478 0.9780268 0.9170848 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 374.7031899750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471215835746E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-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 -0.000777365 0.000000347 0.000561491 2 6 -0.004934385 0.000010693 -0.003738673 3 6 -0.004934198 -0.000011097 -0.003738396 4 1 0.000151423 -0.000000044 -0.000005588 5 1 -0.000448912 -0.000001316 -0.000346273 6 1 -0.000448934 0.000001271 -0.000346288 7 1 -0.000114429 0.000000112 0.000262470 8 8 -0.002847200 -0.000032654 -0.001325347 9 8 -0.002847978 0.000033041 -0.001326404 10 6 0.004824234 0.000292062 0.003214337 11 6 0.001885963 0.000008414 0.000902186 12 6 0.001887083 -0.000008533 0.000902741 13 6 0.004826149 -0.000292202 0.003215920 14 6 0.001138638 -0.000050218 0.000494340 15 6 0.001137584 0.000050169 0.000493725 16 1 0.000727969 0.000022948 0.000496205 17 1 -0.000194171 -0.000035351 0.000181704 18 1 -0.000194055 0.000035452 0.000181727 19 1 0.000728251 -0.000022961 0.000496429 20 1 0.000039174 0.000002741 0.000002146 21 1 0.000039020 -0.000002752 0.000002053 22 1 0.000177986 0.000009057 -0.000290278 23 1 0.000178151 -0.000009180 -0.000290228 ------------------------------------------------------------------- Cartesian Forces: Max 0.004934385 RMS 0.001611663 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 = 0.003912873 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 4.64049 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398371 0.000270 0.343229 2 6 0 -0.840004 -0.673091 -1.191440 3 6 0 -0.839850 0.672565 -1.191752 4 1 0 -2.180806 0.000501 1.418388 5 1 0 -0.327853 -1.451442 -1.712049 6 1 0 -0.327508 1.450557 -1.712709 7 1 0 -3.458117 0.000321 0.057117 8 8 0 -1.763242 1.167218 -0.256156 9 8 0 -1.763502 -1.167101 -0.255606 10 6 0 1.289495 1.419079 0.482675 11 6 0 2.165738 0.771359 -0.549774 12 6 0 2.165437 -0.772279 -0.549260 13 6 0 1.288867 -1.418969 0.483557 14 6 0 0.660968 -0.730372 1.450099 15 6 0 0.661297 0.731361 1.449646 16 1 0 1.224212 2.503598 0.415609 17 1 0 1.896771 1.143829 -1.558171 18 1 0 1.896409 -1.145314 -1.557431 19 1 0 1.223085 -2.503499 0.417152 20 1 0 0.079781 -1.226223 2.224345 21 1 0 0.080337 1.227949 2.223591 22 1 0 3.205095 1.127933 -0.375332 23 1 0 3.204639 -1.129144 -0.374493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288478 0.000000 3 C 2.288479 1.345656 0.000000 4 H 1.096951 3.010429 3.010426 0.000000 5 H 3.258631 1.067315 2.245941 3.916785 0.000000 6 H 3.258632 2.245942 1.067315 3.916777 2.901999 7 H 1.097689 2.977733 2.977735 1.866704 3.877642 8 O 1.457539 2.261385 1.404519 2.083192 3.322249 9 O 1.457538 1.404521 2.261388 2.083193 2.064743 10 C 3.953836 3.422661 2.809822 3.864055 3.958853 11 C 4.714141 3.395978 3.074973 4.833253 3.536909 12 C 4.713991 3.074884 3.395897 4.833079 2.833696 13 C 3.953436 2.809634 3.422370 3.863604 2.726816 14 C 3.334449 3.038738 3.346650 2.934427 3.390706 15 C 3.334699 3.346898 3.038730 2.934737 3.967286 16 H 4.403975 4.115210 3.193219 4.343410 4.751650 17 H 4.834387 3.305395 2.800973 5.176267 3.421705 18 H 4.834254 2.800875 3.305377 5.176106 2.250548 19 H 4.403324 3.192851 4.114809 4.342691 2.836500 20 H 3.344266 3.580440 4.015076 2.695306 3.963847 21 H 3.344690 4.015398 3.580470 2.695877 4.778600 22 H 5.760797 4.502505 4.151563 5.787613 4.574025 23 H 5.760592 4.151449 4.502440 5.787361 3.790967 6 7 8 9 10 6 H 0.000000 7 H 3.877651 0.000000 8 O 2.064741 2.081439 0.000000 9 O 3.322252 2.081439 2.334319 0.000000 10 C 2.726793 4.973308 3.150953 4.068683 0.000000 11 C 2.833726 5.708814 3.959773 4.391252 1.501098 12 C 3.536861 5.708674 4.391135 3.959631 2.575696 13 C 3.958590 4.972936 4.068281 3.150676 2.838049 14 C 3.966975 4.409214 3.519793 2.996367 2.439487 15 C 3.390496 4.409436 2.996351 3.520183 1.342618 16 H 2.836630 5.321570 3.340967 4.780272 1.088550 17 H 2.250641 5.708904 3.884776 4.520473 2.146998 18 H 3.421764 5.708782 4.520416 3.884607 3.332640 19 H 4.751337 5.320939 4.779713 3.340399 3.923688 20 H 4.778224 4.326432 3.908731 3.090525 3.390346 21 H 3.963628 4.326816 3.090569 3.909275 2.128235 22 H 3.791035 6.771773 4.969921 5.474347 2.119071 23 H 4.574030 6.771580 5.474223 4.969709 3.300902 11 12 13 14 15 11 C 0.000000 12 C 1.543638 0.000000 13 C 2.575698 1.501098 0.000000 14 C 2.918737 2.502522 1.342619 0.000000 15 C 2.502524 2.918731 2.439486 1.461733 0.000000 16 H 2.195242 3.542350 3.923689 3.441798 2.127658 17 H 1.108125 2.182098 3.332588 3.753602 3.277727 18 H 2.182097 1.108125 2.147004 3.277762 3.753654 19 H 3.542349 2.195246 1.088550 2.127659 3.441797 20 H 4.004659 3.499844 2.128234 1.087706 2.184137 21 H 3.499847 4.004654 3.390345 2.184135 1.087706 22 H 1.112581 2.173003 3.300959 3.641164 3.155744 23 H 2.173005 1.112582 2.119064 3.155696 3.641092 16 17 18 19 20 16 H 0.000000 17 H 2.489401 0.000000 18 H 4.202296 2.289143 0.000000 19 H 5.007097 4.202233 2.489380 0.000000 20 H 4.300327 4.819339 4.196250 2.490888 0.000000 21 H 2.490889 4.196217 4.819401 4.300325 2.454172 22 H 2.538097 1.763823 2.877093 4.212326 4.697654 23 H 4.212264 2.877155 1.763822 2.538132 4.065479 21 22 23 21 H 0.000000 22 H 4.065527 0.000000 23 H 4.697573 2.257077 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): 1.8289972 0.9705223 0.9115308 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 374.2011191438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481261094920E-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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705954 0.000000307 0.000524726 2 6 -0.004418389 0.000007072 -0.003259156 3 6 -0.004418254 -0.000007392 -0.003258962 4 1 0.000155881 -0.000000041 -0.000012607 5 1 -0.000413242 -0.000000462 -0.000314345 6 1 -0.000413260 0.000000422 -0.000314356 7 1 -0.000103506 0.000000105 0.000259425 8 8 -0.002774300 -0.000025918 -0.001345713 9 8 -0.002774990 0.000026230 -0.001346599 10 6 0.004243312 0.000206027 0.002785998 11 6 0.001788284 0.000007999 0.000857796 12 6 0.001789281 -0.000008081 0.000858310 13 6 0.004245003 -0.000206137 0.002787343 14 6 0.001200467 -0.000038723 0.000518241 15 6 0.001199532 0.000038620 0.000517687 16 1 0.000627091 0.000009224 0.000425794 17 1 -0.000145264 -0.000029995 0.000166697 18 1 -0.000145154 0.000030077 0.000166717 19 1 0.000627352 -0.000009227 0.000425986 20 1 0.000057361 0.000001948 0.000012839 21 1 0.000057222 -0.000001964 0.000012755 22 1 0.000160691 0.000007926 -0.000234315 23 1 0.000160837 -0.000008020 -0.000234260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418389 RMS 0.001450016 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 = 0.003963141 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 4.89831 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400572 0.000271 0.344886 2 6 0 -0.853636 -0.673058 -1.201426 3 6 0 -0.853481 0.672531 -1.201737 4 1 0 -2.174610 0.000499 1.418343 5 1 0 -0.343047 -1.451405 -1.723503 6 1 0 -0.342703 1.450519 -1.724163 7 1 0 -3.462495 0.000325 0.066975 8 8 0 -1.769942 1.167186 -0.259443 9 8 0 -1.770204 -1.167069 -0.258896 10 6 0 1.302503 1.419626 0.491091 11 6 0 2.171381 0.771326 -0.547012 12 6 0 2.171082 -0.772246 -0.546496 13 6 0 1.301880 -1.419516 0.491978 14 6 0 0.664921 -0.730424 1.451905 15 6 0 0.665247 0.731413 1.451451 16 1 0 1.246694 2.505092 0.430716 17 1 0 1.891721 1.143035 -1.552978 18 1 0 1.891364 -1.144517 -1.552237 19 1 0 1.245576 -2.504994 0.432266 20 1 0 0.082251 -1.226179 2.225119 21 1 0 0.082802 1.227904 2.224362 22 1 0 3.212078 1.128501 -0.383275 23 1 0 3.211628 -1.129715 -0.382434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288551 0.000000 3 C 2.288551 1.345589 0.000000 4 H 1.096982 3.010289 3.010287 0.000000 5 H 3.258681 1.067281 2.245859 3.915845 0.000000 6 H 3.258682 2.245860 1.067281 3.915838 2.901923 7 H 1.097686 2.977992 2.977994 1.866773 3.878697 8 O 1.457600 2.261293 1.404458 2.083238 3.322125 9 O 1.457600 1.404460 2.261296 2.083239 2.064631 10 C 3.968465 3.448604 2.841141 3.868337 3.981843 11 C 4.721521 3.415440 3.096484 4.831607 3.556263 12 C 4.721374 3.096399 3.415363 4.831435 2.857875 13 C 3.968071 2.840962 3.448320 3.867891 2.759557 14 C 3.340158 3.057690 3.363873 2.932288 3.408670 15 C 3.340404 3.364119 3.057680 2.932596 3.982672 16 H 4.425386 4.144382 3.230157 4.353586 4.777216 17 H 4.830278 3.310403 2.807291 5.164222 3.428467 18 H 4.830148 2.807198 3.310390 5.164063 2.261880 19 H 4.424747 3.229802 4.143991 4.352874 2.877692 20 H 3.347218 3.594863 4.027907 2.692406 3.977841 21 H 3.347636 4.028225 3.594889 2.692973 4.790165 22 H 5.771045 4.521616 4.172117 5.790908 4.592497 23 H 5.770845 4.172008 4.521555 5.790660 3.812829 6 7 8 9 10 6 H 0.000000 7 H 3.878704 0.000000 8 O 2.064629 2.081550 0.000000 9 O 3.322128 2.081550 2.334255 0.000000 10 C 2.759530 4.989940 3.172845 4.085951 0.000000 11 C 2.857902 5.719439 3.971577 4.401872 1.500966 12 C 3.556219 5.719301 4.401757 3.971440 2.575910 13 C 3.981587 4.989574 4.085554 3.172577 2.839142 14 C 3.982365 4.414475 3.529617 3.007878 2.439752 15 C 3.408460 4.414693 3.007857 3.530005 1.342395 16 H 2.877813 5.346272 3.371410 4.802291 1.088576 17 H 2.261969 5.709437 3.883503 4.518952 2.145203 18 H 3.428530 5.709318 4.518899 3.883339 3.331181 19 H 4.776913 5.345652 4.801741 3.370857 3.925473 20 H 4.789794 4.327485 3.915593 3.099260 3.390597 21 H 3.977621 4.327864 3.099297 3.916133 2.128064 22 H 3.812892 6.784205 4.983709 5.487098 2.120317 23 H 4.592506 6.784017 5.486977 4.983504 3.302566 11 12 13 14 15 11 C 0.000000 12 C 1.543572 0.000000 13 C 2.575911 1.500966 0.000000 14 C 2.918963 2.502774 1.342395 0.000000 15 C 2.502776 2.918959 2.439751 1.461837 0.000000 16 H 2.194753 3.542651 3.925474 3.442361 2.127420 17 H 1.108307 2.181593 3.331129 3.747561 3.271126 18 H 2.181591 1.108306 2.145210 3.271162 3.747614 19 H 3.542650 2.194756 1.088576 2.127421 3.442361 20 H 4.004897 3.500160 2.128063 1.087721 2.184173 21 H 3.500163 4.004893 3.390596 2.184171 1.087721 22 H 1.112400 2.173281 3.302622 3.648493 3.163898 23 H 2.173283 1.112401 2.120311 3.163851 3.648423 16 17 18 19 20 16 H 0.000000 17 H 2.491245 0.000000 18 H 4.203254 2.287552 0.000000 19 H 5.010086 4.203190 2.491222 0.000000 20 H 4.300952 4.812626 4.189030 2.490585 0.000000 21 H 2.490586 4.188997 4.812689 4.300951 2.454083 22 H 2.533835 1.764017 2.877041 4.211237 4.705747 23 H 4.211175 2.877102 1.764016 2.533869 4.074511 21 22 23 21 H 0.000000 22 H 4.074558 0.000000 23 H 4.705667 2.258216 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): 1.8241307 0.9628797 0.9058259 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 373.6931506318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490244444851E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.99D-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 -0.000642786 0.000000281 0.000484876 2 6 -0.003954174 0.000004702 -0.002842043 3 6 -0.003954080 -0.000004955 -0.002841908 4 1 0.000156541 -0.000000041 -0.000019790 5 1 -0.000377806 0.000000175 -0.000282881 6 1 -0.000377817 -0.000000210 -0.000282886 7 1 -0.000092136 0.000000099 0.000253232 8 8 -0.002684893 -0.000020599 -0.001341894 9 8 -0.002685487 0.000020848 -0.001342623 10 6 0.003717272 0.000143166 0.002401031 11 6 0.001690486 0.000007470 0.000814639 12 6 0.001691377 -0.000007527 0.000815117 13 6 0.003718783 -0.000143259 0.002402182 14 6 0.001246594 -0.000029534 0.000541611 15 6 0.001245767 0.000029398 0.000541125 16 1 0.000535175 0.000000365 0.000361169 17 1 -0.000102438 -0.000025178 0.000151094 18 1 -0.000102336 0.000025239 0.000151117 19 1 0.000535408 -0.000000359 0.000361332 20 1 0.000072038 0.000001518 0.000022321 21 1 0.000071918 -0.000001535 0.000022246 22 1 0.000146233 0.000006833 -0.000184562 23 1 0.000146363 -0.000006897 -0.000184507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003954174 RMS 0.001305666 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 = 0.003941481 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 5.15612 # 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 -2.402817 0.000272 0.346583 2 6 0 -0.867269 -0.673032 -1.211163 3 6 0 -0.867114 0.672504 -1.211474 4 1 0 -2.167711 0.000498 1.418120 5 1 0 -0.358514 -1.451358 -1.735000 6 1 0 -0.358170 1.450470 -1.735661 7 1 0 -3.467029 0.000329 0.077632 8 8 0 -1.777160 1.167164 -0.263082 9 8 0 -1.777423 -1.167046 -0.262536 10 6 0 1.315215 1.420043 0.499178 11 6 0 2.177337 0.771295 -0.544086 12 6 0 2.177042 -0.772215 -0.543568 13 6 0 1.314597 -1.419933 0.500068 14 6 0 0.669483 -0.730462 1.453993 15 6 0 0.669806 0.731450 1.453537 16 1 0 1.268060 2.506266 0.444965 17 1 0 1.887830 1.142301 -1.547705 18 1 0 1.887476 -1.143781 -1.546963 19 1 0 1.266951 -2.506168 0.446523 20 1 0 0.085592 -1.226138 2.226352 21 1 0 0.086139 1.227863 2.225592 22 1 0 3.219153 1.129044 -0.390168 23 1 0 3.218709 -1.130261 -0.389325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288628 0.000000 3 C 2.288629 1.345536 0.000000 4 H 1.097026 3.009638 3.009636 0.000000 5 H 3.258740 1.067252 2.245783 3.914491 0.000000 6 H 3.258741 2.245783 1.067252 3.914485 2.901828 7 H 1.097672 2.978785 2.978787 1.866852 3.880192 8 O 1.457661 2.261212 1.404393 2.083286 3.322010 9 O 1.457660 1.404395 2.261214 2.083287 2.064531 10 C 3.982812 3.474114 2.871882 3.871735 4.004729 11 C 4.729226 3.435215 3.118309 4.829475 3.576171 12 C 4.729081 3.118229 3.435141 4.829304 2.882670 13 C 3.982425 2.871710 3.473836 3.871293 2.792099 14 C 3.346544 3.077006 3.381444 2.930061 3.427264 15 C 3.346786 3.381686 3.076992 2.930367 3.998607 16 H 4.445786 4.172568 3.265799 4.362387 4.802163 17 H 4.827236 3.316514 2.814867 5.152402 3.436307 18 H 4.827110 2.814780 3.316506 5.152245 2.274738 19 H 4.445157 3.265457 4.172187 4.361683 2.917842 20 H 3.351088 3.609762 4.041180 2.689842 3.992525 21 H 3.351499 4.041494 3.609783 2.690404 4.802314 22 H 5.781304 4.540965 4.192917 5.793257 4.611588 23 H 5.781108 4.192814 4.540907 5.793012 3.835423 6 7 8 9 10 6 H 0.000000 7 H 3.880199 0.000000 8 O 2.064530 2.081645 0.000000 9 O 3.322013 2.081645 2.334209 0.000000 10 C 2.792068 5.006310 3.194960 4.103370 0.000000 11 C 2.882694 5.730601 3.984184 4.413226 1.500842 12 C 3.576131 5.730467 4.413114 3.984051 2.576055 13 C 4.004479 5.005951 4.102978 3.194700 2.839976 14 C 3.998303 4.420312 3.540535 3.020667 2.439941 15 C 3.427055 4.420527 3.020640 3.540921 1.342205 16 H 2.917954 5.369890 3.401160 4.823768 1.088597 17 H 2.274821 5.711421 3.883687 4.518719 2.143539 18 H 3.436375 5.711306 4.518669 3.883527 3.329770 19 H 4.801868 5.369281 4.823227 3.400622 3.926861 20 H 4.801947 4.329242 3.923648 3.109482 3.390778 21 H 3.992303 4.329615 3.109511 3.924185 2.127925 22 H 3.835480 6.796901 4.998074 5.500372 2.121461 23 H 4.611600 6.796718 5.500254 4.997876 3.304054 11 12 13 14 15 11 C 0.000000 12 C 1.543511 0.000000 13 C 2.576056 1.500842 0.000000 14 C 2.919113 2.502944 1.342205 0.000000 15 C 2.502945 2.919109 2.439940 1.461912 0.000000 16 H 2.194340 3.542864 3.926861 3.442795 2.127227 17 H 1.108472 2.181125 3.329717 3.741898 3.264940 18 H 2.181123 1.108472 2.143545 3.264977 3.741953 19 H 3.542863 2.194343 1.088597 2.127227 3.442794 20 H 4.005054 3.500380 2.127924 1.087732 2.184193 21 H 3.500383 4.005051 3.390776 2.184192 1.087733 22 H 1.112230 2.173549 3.304110 3.655066 3.171198 23 H 2.173550 1.112231 2.121455 3.171152 3.654998 16 17 18 19 20 16 H 0.000000 17 H 2.493040 0.000000 18 H 4.204081 2.286082 0.000000 19 H 5.012434 4.204018 2.493017 0.000000 20 H 4.301442 4.806357 4.182280 2.490356 0.000000 21 H 2.490358 4.182246 4.806420 4.301441 2.454001 22 H 2.530011 1.764225 2.877025 4.210216 4.712989 23 H 4.210154 2.877086 1.764225 2.530044 4.082569 21 22 23 21 H 0.000000 22 H 4.082615 0.000000 23 H 4.712911 2.259305 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): 1.8194331 0.9551129 0.8999772 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 373.1794744568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498281471697E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-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 -0.000588009 0.000000251 0.000441730 2 6 -0.003538099 0.000003184 -0.002480509 3 6 -0.003538018 -0.000003380 -0.002480399 4 1 0.000153556 -0.000000037 -0.000026936 5 1 -0.000343417 0.000000648 -0.000252788 6 1 -0.000343426 -0.000000677 -0.000252791 7 1 -0.000080594 0.000000090 0.000243945 8 8 -0.002579832 -0.000016836 -0.001316536 9 8 -0.002580337 0.000017039 -0.001317124 10 6 0.003245293 0.000097976 0.002058564 11 6 0.001592940 0.000006700 0.000771443 12 6 0.001593739 -0.000006735 0.000771883 13 6 0.003246637 -0.000098054 0.002059558 14 6 0.001275407 -0.000022025 0.000562549 15 6 0.001274680 0.000021867 0.000562122 16 1 0.000452868 -0.000004622 0.000302967 17 1 -0.000065799 -0.000020870 0.000135355 18 1 -0.000065705 0.000020912 0.000135377 19 1 0.000453080 0.000004631 0.000303109 20 1 0.000083411 0.000001287 0.000030490 21 1 0.000083305 -0.000001306 0.000030424 22 1 0.000134102 0.000005840 -0.000141245 23 1 0.000134217 -0.000005884 -0.000141191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538099 RMS 0.001176921 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 = 0.003870670 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 5.41393 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405114 0.000273 0.348295 2 6 0 -0.880892 -0.673012 -1.220661 3 6 0 -0.880736 0.672483 -1.220971 4 1 0 -2.160202 0.000496 1.417690 5 1 0 -0.374164 -1.451304 -1.746459 6 1 0 -0.373821 1.450415 -1.747120 7 1 0 -3.471692 0.000334 0.088985 8 8 0 -1.784870 1.167149 -0.267043 9 8 0 -1.785135 -1.167031 -0.266499 10 6 0 1.327587 1.420355 0.506906 11 6 0 2.183598 0.771268 -0.541002 12 6 0 2.183306 -0.772187 -0.540482 13 6 0 1.326974 -1.420246 0.507801 14 6 0 0.674668 -0.730489 1.456385 15 6 0 0.674988 0.731476 1.455927 16 1 0 1.288186 2.507167 0.458255 17 1 0 1.885146 1.141629 -1.542401 18 1 0 1.884797 -1.143108 -1.541657 19 1 0 1.287087 -2.507071 0.459820 20 1 0 0.089815 -1.226096 2.228071 21 1 0 0.090356 1.227820 2.227308 22 1 0 3.226335 1.129555 -0.395959 23 1 0 3.225896 -1.130773 -0.395112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288709 0.000000 3 C 2.288709 1.345495 0.000000 4 H 1.097082 3.008512 3.008510 0.000000 5 H 3.258807 1.067227 2.245712 3.912735 0.000000 6 H 3.258808 2.245712 1.067228 3.912729 2.901719 7 H 1.097647 2.980069 2.980070 1.866939 3.882110 8 O 1.457719 2.261141 1.404326 2.083334 3.321905 9 O 1.457719 1.404327 2.261142 2.083336 2.064444 10 C 3.996855 3.499150 2.901993 3.874300 4.027410 11 C 4.737253 3.455283 3.140424 4.826921 3.596540 12 C 4.737111 3.140348 3.455213 4.826753 2.907961 13 C 3.996474 2.901828 3.498879 3.873862 2.824274 14 C 3.353645 3.096715 3.399389 2.927853 3.446423 15 C 3.353884 3.399628 3.096699 2.928156 4.015037 16 H 4.465096 4.199667 3.300014 4.369817 4.826351 17 H 4.825325 3.323763 2.823742 5.140931 3.445202 18 H 4.825202 2.823661 3.323760 5.140777 2.289069 19 H 4.464478 3.299684 4.199295 4.369120 2.956698 20 H 3.355922 3.625179 4.054931 2.687717 4.007853 21 H 3.356328 4.055241 3.625197 2.688274 4.815009 22 H 5.791581 4.560559 4.213976 5.794729 4.631229 23 H 5.791390 4.213879 4.560505 5.794486 3.858667 6 7 8 9 10 6 H 0.000000 7 H 3.882115 0.000000 8 O 2.064443 2.081726 0.000000 9 O 3.321908 2.081726 2.334180 0.000000 10 C 2.824239 5.022369 3.217218 4.120892 0.000000 11 C 2.907981 5.742258 3.997564 4.425290 1.500727 12 C 3.596503 5.742127 4.425180 3.997436 2.576144 13 C 4.027166 5.022016 4.120506 3.216967 2.840601 14 C 4.014737 4.426757 3.552543 3.034720 2.440070 15 C 3.446213 4.426969 3.034689 3.552926 1.342043 16 H 2.956801 5.392311 3.430070 4.844616 1.088614 17 H 2.289146 5.714865 3.885383 4.519822 2.142013 18 H 3.445277 5.714755 4.519777 3.885228 3.328428 19 H 4.826064 5.391713 4.844083 3.429546 3.927917 20 H 4.814646 4.331761 3.932895 3.121186 3.390898 21 H 4.007629 4.332128 3.121209 3.933428 2.127814 22 H 3.858719 6.809836 5.013004 5.514154 2.122493 23 H 4.631244 6.809657 5.514038 5.012811 3.305370 11 12 13 14 15 11 C 0.000000 12 C 1.543455 0.000000 13 C 2.576145 1.500727 0.000000 14 C 2.919194 2.503039 1.342043 0.000000 15 C 2.503041 2.919191 2.440069 1.461965 0.000000 16 H 2.193997 3.543005 3.927917 3.443121 2.127073 17 H 1.108622 2.180696 3.328376 3.736683 3.259245 18 H 2.180694 1.108621 2.142020 3.259283 3.736738 19 H 3.543004 2.194000 1.088615 2.127074 3.443121 20 H 4.005141 3.500518 2.127813 1.087740 2.184198 21 H 3.500520 4.005138 3.390897 2.184197 1.087741 22 H 1.112073 2.173803 3.305425 3.660867 3.177628 23 H 2.173805 1.112074 2.122486 3.177583 3.660799 16 17 18 19 20 16 H 0.000000 17 H 2.494731 0.000000 18 H 4.204771 2.284736 0.000000 19 H 5.014239 4.204708 2.494707 0.000000 20 H 4.301814 4.800604 4.176086 2.490194 0.000000 21 H 2.490196 4.176052 4.800668 4.301812 2.453917 22 H 2.526641 1.764445 2.877038 4.209286 4.719362 23 H 4.209224 2.877098 1.764444 2.526674 4.089643 21 22 23 21 H 0.000000 22 H 4.089688 0.000000 23 H 4.719286 2.260329 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): 1.8148907 0.9472408 0.8939965 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 372.6605764829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505478694783E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-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=8.37D-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 -0.000541517 0.000000225 0.000395496 2 6 -0.003166162 0.000002234 -0.002167863 3 6 -0.003166089 -0.000002385 -0.002167771 4 1 0.000147249 -0.000000035 -0.000033769 5 1 -0.000310692 0.000000989 -0.000224684 6 1 -0.000310696 -0.000001013 -0.000224683 7 1 -0.000069235 0.000000081 0.000231774 8 8 -0.002460596 -0.000014527 -0.001272684 9 8 -0.002461009 0.000014695 -0.001273150 10 6 0.002826031 0.000066061 0.001757468 11 6 0.001495722 0.000005692 0.000727390 12 6 0.001496439 -0.000005713 0.000727794 13 6 0.002827235 -0.000066130 0.001758330 14 6 0.001286264 -0.000015841 0.000578987 15 6 0.001285627 0.000015673 0.000578614 16 1 0.000380442 -0.000006752 0.000251562 17 1 -0.000035310 -0.000017056 0.000119943 18 1 -0.000035224 0.000017083 0.000119964 19 1 0.000380633 0.000006763 0.000251686 20 1 0.000091679 0.000001158 0.000037226 21 1 0.000091587 -0.000001178 0.000037169 22 1 0.000123759 0.000004974 -0.000104424 23 1 0.000123862 -0.000004999 -0.000104372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166162 RMS 0.001062040 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 = 0.003795126 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 5.67174 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407482 0.000274 0.349985 2 6 0 -0.894489 -0.672996 -1.229925 3 6 0 -0.894333 0.672467 -1.230235 4 1 0 -2.152213 0.000495 1.417024 5 1 0 -0.389917 -1.451245 -1.757814 6 1 0 -0.389573 1.450355 -1.758476 7 1 0 -3.476457 0.000338 0.100895 8 8 0 -1.793034 1.167141 -0.271291 9 8 0 -1.793300 -1.167022 -0.270748 10 6 0 1.339586 1.420583 0.514257 11 6 0 2.190147 0.771243 -0.537770 12 6 0 2.189858 -0.772162 -0.537249 13 6 0 1.338979 -1.420475 0.515155 14 6 0 0.680469 -0.730506 1.459095 15 6 0 0.680787 0.731493 1.458636 16 1 0 1.306998 2.507845 0.470519 17 1 0 1.883681 1.141017 -1.537112 18 1 0 1.883336 -1.142496 -1.536367 19 1 0 1.305908 -2.507749 0.472091 20 1 0 0.094908 -1.226050 2.230294 21 1 0 0.095445 1.227774 2.229528 22 1 0 3.233631 1.130028 -0.400632 23 1 0 3.233196 -1.131247 -0.399783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288790 0.000000 3 C 2.288790 1.345463 0.000000 4 H 1.097149 3.006959 3.006957 0.000000 5 H 3.258879 1.067207 2.245646 3.910605 0.000000 6 H 3.258880 2.245646 1.067207 3.910600 2.901600 7 H 1.097612 2.981781 2.981782 1.867034 3.884407 8 O 1.457776 2.261077 1.404258 2.083382 3.321812 9 O 1.457776 1.404259 2.261079 2.083384 2.064372 10 C 4.010585 3.523683 2.931438 3.876120 4.049801 11 C 4.745598 3.475612 3.162796 4.824040 3.617276 12 C 4.745459 3.162725 3.475545 4.823874 2.933627 13 C 4.010210 2.931281 3.523418 3.875686 2.855945 14 C 3.361490 3.116830 3.417724 2.925786 3.466078 15 C 3.361725 3.417959 3.116812 2.926086 4.031910 16 H 4.483281 4.225613 3.332722 4.375936 4.849678 17 H 4.824574 3.332152 2.833915 5.129927 3.455109 18 H 4.824455 2.833840 3.332154 5.129776 2.304787 19 H 4.482673 3.332404 4.225251 4.375247 2.994077 20 H 3.361755 3.641139 4.069180 2.686145 4.023776 21 H 3.362155 4.069486 3.641152 2.686697 4.828210 22 H 5.801890 4.580392 4.235291 5.795432 4.651345 23 H 5.801702 4.235199 4.580342 5.795193 3.882473 6 7 8 9 10 6 H 0.000000 7 H 3.884412 0.000000 8 O 2.064371 2.081794 0.000000 9 O 3.321814 2.081794 2.334163 0.000000 10 C 2.855905 5.038079 3.239541 4.138467 0.000000 11 C 2.933645 5.754353 4.011667 4.438020 1.500619 12 C 3.617243 5.754225 4.437911 4.011544 2.576191 13 C 4.049562 5.037732 4.138086 3.239298 2.841058 14 C 4.031614 4.433833 3.565602 3.049990 2.440152 15 C 3.465868 4.434041 3.049955 3.565983 1.341907 16 H 2.994170 5.413470 3.458029 4.864768 1.088629 17 H 2.304859 5.719728 3.888601 4.522269 2.140634 18 H 3.455188 5.719622 4.522227 3.888450 3.327175 19 H 4.849399 5.412882 4.864244 3.457520 3.928703 20 H 4.827852 4.335091 3.943300 3.134330 3.390970 21 H 4.023550 4.335454 3.134346 3.943829 2.127726 22 H 3.882519 6.822976 5.028465 5.528412 2.123405 23 H 4.651363 6.822800 5.528299 5.028279 3.306519 11 12 13 14 15 11 C 0.000000 12 C 1.543405 0.000000 13 C 2.576192 1.500619 0.000000 14 C 2.919221 2.503074 1.341907 0.000000 15 C 2.503075 2.919218 2.440151 1.461999 0.000000 16 H 2.193715 3.543090 3.928703 3.443361 2.126956 17 H 1.108756 2.180305 3.327123 3.731967 3.254101 18 H 2.180303 1.108755 2.140640 3.254138 3.732023 19 H 3.543090 2.193717 1.088629 2.126956 3.443361 20 H 4.005170 3.500589 2.127725 1.087747 2.184190 21 H 3.500591 4.005167 3.390969 2.184189 1.087747 22 H 1.111932 2.174041 3.306574 3.665898 3.183193 23 H 2.174042 1.111932 2.123399 3.183149 3.665831 16 17 18 19 20 16 H 0.000000 17 H 2.496270 0.000000 18 H 4.205323 2.283513 0.000000 19 H 5.015594 4.205260 2.496245 0.000000 20 H 4.302086 4.795422 4.170514 2.490090 0.000000 21 H 2.490092 4.170479 4.795487 4.302085 2.453824 22 H 2.523727 1.764673 2.877073 4.208465 4.724876 23 H 4.208403 2.877133 1.764673 2.523759 4.095747 21 22 23 21 H 0.000000 22 H 4.095791 0.000000 23 H 4.724800 2.261275 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): 1.8104918 0.9392855 0.8878997 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 372.1372032154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511932233354E-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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-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 -0.000502865 0.000000201 0.000346826 2 6 -0.002834221 0.000001651 -0.001897796 3 6 -0.002834159 -0.000001765 -0.001897721 4 1 0.000138072 -0.000000033 -0.000039962 5 1 -0.000280049 0.000001222 -0.000198930 6 1 -0.000280050 -0.000001242 -0.000198926 7 1 -0.000058443 0.000000073 0.000217066 8 8 -0.002329227 -0.000013396 -0.001213659 9 8 -0.002329562 0.000013539 -0.001214027 10 6 0.002457416 0.000043958 0.001496069 11 6 0.001398837 0.000004564 0.000682110 12 6 0.001399482 -0.000004575 0.000682480 13 6 0.002458494 -0.000044024 0.001496820 14 6 0.001279484 -0.000010814 0.000589069 15 6 0.001278925 0.000010645 0.000588743 16 1 0.000317831 -0.000006986 0.000207081 17 1 -0.000010773 -0.000013723 0.000105297 18 1 -0.000010694 0.000013737 0.000105318 19 1 0.000318002 0.000006998 0.000207189 20 1 0.000097062 0.000001071 0.000042441 21 1 0.000096983 -0.000001090 0.000042392 22 1 0.000114681 0.000004227 -0.000073964 23 1 0.000114772 -0.000004237 -0.000073915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834221 RMS 0.000959296 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 = 0.003774642 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 5.92956 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409941 0.000275 0.351614 2 6 0 -0.908046 -0.672984 -1.238966 3 6 0 -0.907890 0.672454 -1.239276 4 1 0 -2.143900 0.000493 1.416096 5 1 0 -0.405702 -1.451182 -1.769016 6 1 0 -0.405359 1.450291 -1.769677 7 1 0 -3.481300 0.000342 0.113192 8 8 0 -1.801601 1.167136 -0.275780 9 8 0 -1.801868 -1.167017 -0.275239 10 6 0 1.351199 1.420747 0.521227 11 6 0 2.196957 0.771221 -0.534410 12 6 0 2.196671 -0.772140 -0.533887 13 6 0 1.350597 -1.420639 0.522128 14 6 0 0.686865 -0.730517 1.462127 15 6 0 0.687180 0.731503 1.461666 16 1 0 1.324477 2.508344 0.481738 17 1 0 1.883402 1.140467 -1.531878 18 1 0 1.883062 -1.141945 -1.531131 19 1 0 1.323396 -2.508248 0.483316 20 1 0 0.100840 -1.226000 2.233019 21 1 0 0.101372 1.227722 2.232251 22 1 0 3.241041 1.130459 -0.404219 23 1 0 3.240611 -1.131679 -0.403366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288867 0.000000 3 C 2.288867 1.345438 0.000000 4 H 1.097224 3.005040 3.005038 0.000000 5 H 3.258953 1.067190 2.245584 3.908150 0.000000 6 H 3.258953 2.245584 1.067190 3.908145 2.901473 7 H 1.097568 2.983846 2.983847 1.867136 3.887021 8 O 1.457830 2.261020 1.404192 2.083428 3.321728 9 O 1.457830 1.404193 2.261022 2.083430 2.064316 10 C 4.024013 3.547700 2.960202 3.877323 4.071841 11 C 4.754251 3.496165 3.185383 4.820948 3.638291 12 C 4.754115 3.185316 3.496102 4.820784 2.959559 13 C 4.023645 2.960052 3.547442 3.876894 2.887016 14 C 3.370090 3.137349 3.436444 2.923992 3.486166 15 C 3.370322 3.436676 3.137327 2.924289 4.049174 16 H 4.500358 4.250391 3.363903 4.380865 4.872089 17 H 4.824974 3.341644 2.845340 5.119498 3.465959 18 H 4.824860 2.845271 3.341652 5.119350 2.321779 19 H 4.499760 3.363596 4.250038 4.380183 3.029879 20 H 3.368598 3.657644 4.083931 2.685238 4.040245 21 H 3.368993 4.084232 3.657653 2.685786 4.841878 22 H 5.812245 4.600449 4.256843 5.795512 4.671860 23 H 5.812061 4.256757 4.600402 5.795276 3.906748 6 7 8 9 10 6 H 0.000000 7 H 3.887025 0.000000 8 O 2.064315 2.081849 0.000000 9 O 3.321730 2.081849 2.334153 0.000000 10 C 2.886972 5.053424 3.261854 4.156046 0.000000 11 C 2.959573 5.766823 4.026426 4.451353 1.500520 12 C 3.638261 5.766697 4.451246 4.026307 2.576207 13 C 4.071608 5.053083 4.155670 3.261619 2.841386 14 C 4.048881 4.441552 3.579647 3.066393 2.440199 15 C 3.485955 4.441757 3.066354 3.580025 1.341792 16 H 3.029963 5.433359 3.484973 4.884191 1.088641 17 H 2.321845 5.725920 3.893294 4.526018 2.139401 18 H 3.466044 5.725818 4.525981 3.893149 3.326025 19 H 4.871818 5.432782 4.883675 3.484477 3.929277 20 H 4.841523 4.339275 3.954802 3.148830 3.391003 21 H 4.040017 4.339632 3.148841 3.955325 2.127658 22 H 3.906789 6.836281 5.044410 5.543100 2.124198 23 H 4.671881 6.836109 5.542989 5.044231 3.307511 11 12 13 14 15 11 C 0.000000 12 C 1.543361 0.000000 13 C 2.576208 1.500520 0.000000 14 C 2.919204 2.503062 1.341792 0.000000 15 C 2.503063 2.919202 2.440198 1.462020 0.000000 16 H 2.193484 3.543133 3.929277 3.443535 2.126869 17 H 1.108875 2.179952 3.325972 3.727781 3.249540 18 H 2.179951 1.108874 2.139407 3.249578 3.727838 19 H 3.543133 2.193486 1.088642 2.126869 3.443534 20 H 4.005154 3.500609 2.127657 1.087751 2.184169 21 H 3.500611 4.005152 3.391002 2.184168 1.087752 22 H 1.111806 2.174260 3.307566 3.670189 3.187930 23 H 2.174261 1.111807 2.124192 3.187886 3.670123 16 17 18 19 20 16 H 0.000000 17 H 2.497626 0.000000 18 H 4.205742 2.282412 0.000000 19 H 5.016592 4.205679 2.497600 0.000000 20 H 4.302278 4.790840 4.165598 2.490033 0.000000 21 H 2.490035 4.165563 4.790906 4.302277 2.453721 22 H 2.521250 1.764908 2.877126 4.207763 4.729565 23 H 4.207701 2.877187 1.764907 2.521282 4.100925 21 22 23 21 H 0.000000 22 H 4.100969 0.000000 23 H 4.729489 2.262138 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): 1.8062262 0.9312711 0.8817053 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 371.6102766048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517727007407E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-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=7.85D-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 -0.000471331 0.000000178 0.000296723 2 6 -0.002538174 0.000001295 -0.001664484 3 6 -0.002538116 -0.000001380 -0.001664417 4 1 0.000126593 -0.000000032 -0.000045191 5 1 -0.000251739 0.000001368 -0.000175683 6 1 -0.000251737 -0.000001384 -0.000175677 7 1 -0.000048579 0.000000066 0.000200291 8 8 -0.002188190 -0.000013099 -0.001142925 9 8 -0.002188452 0.000013224 -0.001143207 10 6 0.002136539 0.000028969 0.001272058 11 6 0.001302386 0.000003441 0.000635626 12 6 0.001302965 -0.000003448 0.000635962 13 6 0.002137508 -0.000029032 0.001272715 14 6 0.001256212 -0.000006854 0.000591462 15 6 0.001255725 0.000006689 0.000591180 16 1 0.000264655 -0.000006150 0.000169379 17 1 0.000008183 -0.000010894 0.000091779 18 1 0.000008256 0.000010898 0.000091801 19 1 0.000264807 0.000006161 0.000169474 20 1 0.000099823 0.000001003 0.000046099 21 1 0.000099755 -0.000001021 0.000046057 22 1 0.000106415 0.000003572 -0.000049534 23 1 0.000106497 -0.000003570 -0.000049489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538174 RMS 0.000867047 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 = 0.003859757 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 6.18738 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412515 0.000276 0.353142 2 6 0 -0.921553 -0.672975 -1.247795 3 6 0 -0.921397 0.672444 -1.248104 4 1 0 -2.135442 0.000491 1.414889 5 1 0 -0.421468 -1.451116 -1.780032 6 1 0 -0.421124 1.450225 -1.780693 7 1 0 -3.486204 0.000347 0.125687 8 8 0 -1.810514 1.167133 -0.280463 9 8 0 -1.810782 -1.167013 -0.279922 10 6 0 1.362429 1.420862 0.527826 11 6 0 2.203997 0.771201 -0.530941 12 6 0 2.203714 -0.772121 -0.530417 13 6 0 1.361832 -1.420754 0.528731 14 6 0 0.693817 -0.730523 1.465472 15 6 0 0.694129 0.731508 1.465010 16 1 0 1.340663 2.508705 0.491938 17 1 0 1.884234 1.139975 -1.526730 18 1 0 1.883898 -1.141453 -1.525981 19 1 0 1.339591 -2.508610 0.493522 20 1 0 0.107556 -1.225943 2.236229 21 1 0 0.108084 1.227664 2.235458 22 1 0 3.248559 1.130847 -0.406787 23 1 0 3.248134 -1.132067 -0.405932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288937 0.000000 3 C 2.288937 1.345419 0.000000 4 H 1.097305 3.002827 3.002825 0.000000 5 H 3.259024 1.067176 2.245525 3.905431 0.000000 6 H 3.259024 2.245526 1.067177 3.905427 2.901341 7 H 1.097516 2.986176 2.986177 1.867244 3.889873 8 O 1.457881 2.260969 1.404128 2.083470 3.321654 9 O 1.457881 1.404130 2.260970 2.083472 2.064277 10 C 4.037175 3.571212 2.988296 3.878071 4.093501 11 C 4.763204 3.516900 3.208140 4.817778 3.659507 12 C 4.763071 3.208077 3.516840 4.817616 2.985658 13 C 4.036812 2.988154 3.570960 3.877646 2.917442 14 C 3.379445 3.158251 3.455536 2.922609 3.506624 15 C 3.379673 3.455765 3.158227 2.922904 4.066780 16 H 4.516396 4.274035 3.393599 4.384778 4.893581 17 H 4.826477 3.352168 2.857932 5.109730 3.477668 18 H 4.826367 2.857869 3.352181 5.109584 2.339903 19 H 4.515808 3.393304 4.273691 4.384104 3.064094 20 H 3.376446 3.674678 4.099170 2.685103 4.057206 21 H 3.376835 4.099467 3.674684 2.685646 4.855971 22 H 5.822666 4.620703 4.278607 5.795142 4.692700 23 H 5.822486 4.278526 4.620660 5.794909 3.931402 6 7 8 9 10 6 H 0.000000 7 H 3.889877 0.000000 8 O 2.064276 2.081894 0.000000 9 O 3.321656 2.081894 2.334146 0.000000 10 C 2.917393 5.068413 3.284094 4.173586 0.000000 11 C 2.985668 5.779599 4.041757 4.465214 1.500428 12 C 3.659479 5.779476 4.465110 4.041642 2.576201 13 C 4.093274 5.068078 4.173216 3.283867 2.841616 14 C 4.066490 4.449918 3.594588 3.083820 2.440221 15 C 3.506413 4.450120 3.083777 3.594962 1.341695 16 H 3.064168 5.452031 3.510888 4.902885 1.088653 17 H 2.339963 5.733309 3.899369 4.530989 2.138312 18 H 3.477758 5.733211 4.530956 3.899228 3.324983 19 H 4.893316 5.451464 4.902377 3.510406 3.929688 20 H 4.855619 4.344339 3.967309 3.164571 3.391007 21 H 4.056977 4.344691 3.164576 3.967828 2.127608 22 H 3.931436 6.849714 5.060780 5.558164 2.124876 23 H 4.692723 6.849546 5.558055 5.060606 3.308358 11 12 13 14 15 11 C 0.000000 12 C 1.543323 0.000000 13 C 2.576202 1.500428 0.000000 14 C 2.919158 2.503017 1.341696 0.000000 15 C 2.503018 2.919156 2.440220 1.462031 0.000000 16 H 2.193296 3.543146 3.929688 3.443657 2.126806 17 H 1.108980 2.179637 3.324929 3.724128 3.245566 18 H 2.179636 1.108980 2.138318 3.245604 3.724185 19 H 3.543146 2.193297 1.088653 2.126807 3.443657 20 H 4.005108 3.500595 2.127607 1.087755 2.184139 21 H 3.500597 4.005106 3.391006 2.184138 1.087755 22 H 1.111696 2.174459 3.308413 3.673793 3.191897 23 H 2.174460 1.111697 2.124870 3.191853 3.673727 16 17 18 19 20 16 H 0.000000 17 H 2.498782 0.000000 18 H 4.206038 2.281428 0.000000 19 H 5.017316 4.205975 2.498756 0.000000 20 H 4.302407 4.786859 4.161340 2.490015 0.000000 21 H 2.490016 4.161305 4.786926 4.302406 2.453608 22 H 2.519180 1.765145 2.877193 4.207180 4.733487 23 H 4.207117 2.877253 1.765145 2.519211 4.105248 21 22 23 21 H 0.000000 22 H 4.105292 0.000000 23 H 4.733412 2.262914 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): 1.8020856 0.9232213 0.8754322 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 371.0807863650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522936628190E-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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-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 -0.000445897 0.000000156 0.000246443 2 6 -0.002274023 0.000001066 -0.001462661 3 6 -0.002273973 -0.000001128 -0.001462608 4 1 0.000113452 -0.000000028 -0.000049189 5 1 -0.000225868 0.000001446 -0.000154928 6 1 -0.000225866 -0.000001459 -0.000154923 7 1 -0.000039937 0.000000057 0.000182021 8 8 -0.002040262 -0.000013267 -0.001063917 9 8 -0.002040466 0.000013380 -0.001064136 10 6 0.001859698 0.000019009 0.001082432 11 6 0.001206663 0.000002448 0.000588284 12 6 0.001207187 -0.000002450 0.000588590 13 6 0.001860564 -0.000019070 0.001083008 14 6 0.001218259 -0.000003878 0.000585545 15 6 0.001217832 0.000003722 0.000585298 16 1 0.000220241 -0.000004874 0.000138070 17 1 0.000022079 -0.000008542 0.000079630 18 1 0.000022146 0.000008538 0.000079650 19 1 0.000220377 0.000004884 0.000138154 20 1 0.000100266 0.000000941 0.000048239 21 1 0.000100208 -0.000000958 0.000048205 22 1 0.000098624 0.000003011 -0.000030625 23 1 0.000098696 -0.000003003 -0.000030582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274023 RMS 0.000783807 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 = 0.004061982 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.44520 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415234 0.000277 0.354527 2 6 0 -0.935004 -0.672968 -1.256425 3 6 0 -0.934847 0.672437 -1.256734 4 1 0 -2.127022 0.000490 1.413393 5 1 0 -0.437179 -1.451048 -1.790846 6 1 0 -0.436835 1.450156 -1.791507 7 1 0 -3.491157 0.000351 0.138184 8 8 0 -1.819710 1.167129 -0.285288 9 8 0 -1.819979 -1.167008 -0.284749 10 6 0 1.373298 1.420940 0.534080 11 6 0 2.211232 0.771184 -0.527389 12 6 0 2.210952 -0.772104 -0.526863 13 6 0 1.372707 -1.420833 0.534989 14 6 0 0.701276 -0.730524 1.469111 15 6 0 0.701586 0.731509 1.468647 16 1 0 1.355651 2.508964 0.501189 17 1 0 1.886066 1.139538 -1.521686 18 1 0 1.885735 -1.141017 -1.520935 19 1 0 1.354588 -2.508869 0.502779 20 1 0 0.114987 -1.225882 2.239891 21 1 0 0.115511 1.227602 2.239118 22 1 0 3.256174 1.131193 -0.408443 23 1 0 3.255754 -1.132412 -0.407585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288997 0.000000 3 C 2.288996 1.345405 0.000000 4 H 1.097390 3.000397 3.000396 0.000000 5 H 3.259090 1.067166 2.245470 3.902522 0.000000 6 H 3.259090 2.245471 1.067166 3.902518 2.901203 7 H 1.097459 2.988681 2.988682 1.867357 3.892878 8 O 1.457928 2.260922 1.404069 2.083508 3.321588 9 O 1.457929 1.404070 2.260923 2.083510 2.064254 10 C 4.050124 3.594248 3.015760 3.878546 4.114782 11 C 4.772448 3.537777 3.231023 4.814671 3.680858 12 C 4.772317 3.230964 3.537720 4.814511 3.011846 13 C 4.049767 3.015625 3.594002 3.878125 2.947220 14 C 3.389543 3.179508 3.474973 2.921773 3.527401 15 C 3.389768 3.475198 3.179482 2.922065 4.084683 16 H 4.531511 4.296626 3.421916 4.387889 4.914200 17 H 4.829003 3.363625 2.871573 5.100686 3.490136 18 H 4.828897 2.871516 3.363644 5.100544 2.359005 19 H 4.530933 3.421632 4.296291 4.387222 3.096794 20 H 3.385274 3.692211 4.114870 2.685832 4.074608 21 H 3.385658 4.115163 3.692214 2.686369 4.870446 22 H 5.833177 4.641125 4.300548 5.794513 4.713795 23 H 5.833001 4.300473 4.641085 5.794282 3.956349 6 7 8 9 10 6 H 0.000000 7 H 3.892881 0.000000 8 O 2.064253 2.081931 0.000000 9 O 3.321589 2.081931 2.334137 0.000000 10 C 2.947167 5.083083 3.306220 4.191060 0.000000 11 C 3.011852 5.792617 4.057570 4.479523 1.500344 12 C 3.680834 5.792497 4.479422 4.057459 2.576181 13 C 4.114559 5.082754 4.190695 3.306001 2.841773 14 C 4.084396 4.458929 3.610316 3.102140 2.440225 15 C 3.527189 4.459128 3.102094 3.610686 1.341614 16 H 3.096859 5.469594 3.535815 4.920884 1.088664 17 H 2.359058 5.741729 3.906689 4.537063 2.137357 18 H 3.490232 5.741635 4.537035 3.906553 3.324049 19 H 4.913942 5.469037 4.920385 3.535346 3.929979 20 H 4.870098 4.350298 3.980714 3.181410 3.390989 21 H 4.074378 4.350646 3.181409 3.981229 2.127572 22 H 3.956377 6.863241 5.077505 5.573541 2.125447 23 H 4.713821 6.863077 5.573435 5.077337 3.309075 11 12 13 14 15 11 C 0.000000 12 C 1.543288 0.000000 13 C 2.576181 1.500344 0.000000 14 C 2.919094 2.502951 1.341615 0.000000 15 C 2.502952 2.919092 2.440225 1.462033 0.000000 16 H 2.193141 3.543139 3.929979 3.443743 2.126764 17 H 1.109074 2.179358 3.323996 3.720985 3.242156 18 H 2.179356 1.109073 2.137363 3.242195 3.721044 19 H 3.543139 2.193143 1.088664 2.126764 3.443743 20 H 4.005041 3.500559 2.127571 1.087757 2.184100 21 H 3.500560 4.005040 3.390988 2.184099 1.087758 22 H 1.111602 2.174638 3.309131 3.676779 3.195174 23 H 2.174640 1.111603 2.125441 3.195131 3.676714 16 17 18 19 20 16 H 0.000000 17 H 2.499739 0.000000 18 H 4.206226 2.280554 0.000000 19 H 5.017834 4.206163 2.499712 0.000000 20 H 4.302489 4.783450 4.157712 2.490025 0.000000 21 H 2.490027 4.157676 4.783518 4.302488 2.453484 22 H 2.517473 1.765382 2.877269 4.206710 4.736722 23 H 4.206647 2.877329 1.765382 2.517505 4.108806 21 22 23 21 H 0.000000 22 H 4.108849 0.000000 23 H 4.736647 2.263605 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): 1.7980628 0.9151581 0.8690986 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 370.5496810851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527624012542E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-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 -0.000425359 0.000000136 0.000197346 2 6 -0.002038036 0.000000901 -0.001287649 3 6 -0.002037998 -0.000000944 -0.001287607 4 1 0.000099319 -0.000000027 -0.000051790 5 1 -0.000202418 0.000001468 -0.000136542 6 1 -0.000202416 -0.000001478 -0.000136538 7 1 -0.000032688 0.000000050 0.000162880 8 8 -0.001888327 -0.000013583 -0.000979910 9 8 -0.001888482 0.000013687 -0.000980073 10 6 0.001622500 0.000012511 0.000923598 11 6 0.001112188 0.000001649 0.000540633 12 6 0.001112661 -0.000001650 0.000540914 13 6 0.001623275 -0.000012571 0.000924103 14 6 0.001167897 -0.000001771 0.000571458 15 6 0.001167524 0.000001626 0.000571244 16 1 0.000183702 -0.000003577 0.000112563 17 1 0.000031553 -0.000006638 0.000068954 18 1 0.000031614 0.000006627 0.000068974 19 1 0.000183822 0.000003584 0.000112636 20 1 0.000098728 0.000000882 0.000048977 21 1 0.000098679 -0.000000897 0.000048949 22 1 0.000091098 0.000002520 -0.000016580 23 1 0.000091162 -0.000002505 -0.000016540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038036 RMS 0.000708297 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 = 0.004350239 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.70303 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418126 0.000278 0.355732 2 6 0 -0.948398 -0.672963 -1.264875 3 6 0 -0.948242 0.672432 -1.265183 4 1 0 -2.118825 0.000488 1.411607 5 1 0 -0.452818 -1.450978 -1.801458 6 1 0 -0.452474 1.450085 -1.802118 7 1 0 -3.496160 0.000355 0.150493 8 8 0 -1.829129 1.167123 -0.290210 9 8 0 -1.829399 -1.167002 -0.289670 10 6 0 1.383847 1.420993 0.540027 11 6 0 2.218624 0.771169 -0.523777 12 6 0 2.218348 -0.772089 -0.523249 13 6 0 1.383260 -1.420885 0.540939 14 6 0 0.709186 -0.730524 1.473018 15 6 0 0.709493 0.731507 1.472553 16 1 0 1.369575 2.509148 0.509593 17 1 0 1.888764 1.139151 -1.516757 18 1 0 1.888438 -1.140631 -1.516004 19 1 0 1.368522 -2.509054 0.511189 20 1 0 0.123054 -1.225816 2.243961 21 1 0 0.123574 1.227535 2.243186 22 1 0 3.263871 1.131500 -0.409316 23 1 0 3.263456 -1.132717 -0.408454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289043 0.000000 3 C 2.289043 1.345395 0.000000 4 H 1.097476 2.997831 2.997829 0.000000 5 H 3.259148 1.067159 2.245418 3.899502 0.000000 6 H 3.259148 2.245419 1.067159 3.899498 2.901063 7 H 1.097397 2.991273 2.991273 1.867474 3.895948 8 O 1.457973 2.260879 1.404014 2.083540 3.321529 9 O 1.457973 1.404015 2.260880 2.083542 2.064247 10 C 4.062930 3.616862 3.042658 3.878942 4.135711 11 C 4.781973 3.558761 3.253993 4.811769 3.702298 12 C 4.781846 3.253938 3.558707 4.811612 3.038064 13 C 4.062579 3.042529 3.616622 3.878526 2.976393 14 C 3.400365 3.201087 3.494724 2.921608 3.548450 15 C 3.400587 3.494946 3.201058 2.921898 4.102847 16 H 4.545854 4.318284 3.449005 4.390437 4.934032 17 H 4.832447 3.375899 2.886125 5.092409 3.503260 18 H 4.832346 2.886074 3.375924 5.092270 2.378924 19 H 4.545285 3.448732 4.317956 4.389777 3.128121 20 H 3.395043 3.710200 4.130994 2.687500 4.092400 21 H 3.395421 4.131284 3.710200 2.688033 4.885263 22 H 5.843805 4.661682 4.322632 5.793821 4.735085 23 H 5.843632 4.322562 4.661646 5.793593 3.981513 6 7 8 9 10 6 H 0.000000 7 H 3.895951 0.000000 8 O 2.064246 2.081960 0.000000 9 O 3.321530 2.081960 2.334125 0.000000 10 C 2.976334 5.097491 3.328206 4.208451 0.000000 11 C 3.038066 5.805821 4.073775 4.494197 1.500268 12 C 3.702277 5.805704 4.494098 4.073667 2.576151 13 C 4.135494 5.097167 4.208092 3.327995 2.841878 14 C 4.102563 4.468578 3.626717 3.121217 2.440217 15 C 3.548238 4.468775 3.121169 3.627084 1.341546 16 H 3.128176 5.486199 3.559835 4.938253 1.088675 17 H 2.378971 5.750998 3.915089 4.544097 2.136524 18 H 3.503361 5.750909 4.544074 3.914958 3.323220 19 H 4.933782 5.485651 4.937762 3.559379 3.930182 20 H 4.884919 4.357157 3.994896 3.199191 3.390956 21 H 4.092168 4.357500 3.199186 3.995406 2.127548 22 H 3.981534 6.876838 5.094517 5.589170 2.125923 23 H 4.735114 6.876677 5.589067 5.094355 3.309680 11 12 13 14 15 11 C 0.000000 12 C 1.543258 0.000000 13 C 2.576151 1.500268 0.000000 14 C 2.919020 2.502874 1.341546 0.000000 15 C 2.502875 2.919018 2.440217 1.462031 0.000000 16 H 2.193014 3.543119 3.930182 3.443803 2.126736 17 H 1.109156 2.179110 3.323166 3.718311 3.239263 18 H 2.179109 1.109155 2.136530 3.239301 3.718371 19 H 3.543119 2.193015 1.088675 2.126737 3.443802 20 H 4.004964 3.500511 2.127547 1.087759 2.184055 21 H 3.500512 4.004963 3.390956 2.184054 1.087759 22 H 1.111521 2.174799 3.309736 3.679229 3.197854 23 H 2.174800 1.111522 2.125917 3.197811 3.679163 16 17 18 19 20 16 H 0.000000 17 H 2.500509 0.000000 18 H 4.206323 2.279782 0.000000 19 H 5.018203 4.206259 2.500481 0.000000 20 H 4.302535 4.780565 4.154657 2.490058 0.000000 21 H 2.490059 4.154621 4.780633 4.302534 2.453351 22 H 2.516081 1.765617 2.877351 4.206342 4.739362 23 H 4.206278 2.877412 1.765617 2.516113 4.111703 21 22 23 21 H 0.000000 22 H 4.111746 0.000000 23 H 4.739287 2.264217 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): 1.7941520 0.9071001 0.8627203 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 370.0177912245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531842591486E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-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 -0.000408396 0.000000120 0.000150728 2 6 -0.001826753 0.000000776 -0.001135382 3 6 -0.001826721 -0.000000805 -0.001135353 4 1 0.000084845 -0.000000023 -0.000052947 5 1 -0.000181286 0.000001455 -0.000120337 6 1 -0.000181285 -0.000001464 -0.000120333 7 1 -0.000026889 0.000000043 0.000143510 8 8 -0.001735253 -0.000013798 -0.000893806 9 8 -0.001735363 0.000013895 -0.000893928 10 6 0.001420126 0.000008321 0.000791551 11 6 0.001019648 0.000001071 0.000493346 12 6 0.001020078 -0.000001071 0.000493602 13 6 0.001420814 -0.000008378 0.000791995 14 6 0.001107657 -0.000000399 0.000550013 15 6 0.001107329 0.000000264 0.000549828 16 1 0.000154007 -0.000002479 0.000092129 17 1 0.000037319 -0.000005135 0.000059734 18 1 0.000037376 0.000005119 0.000059754 19 1 0.000154114 0.000002483 0.000092193 20 1 0.000095566 0.000000823 0.000048492 21 1 0.000095524 -0.000000837 0.000048468 22 1 0.000083741 0.000002091 -0.000006649 23 1 0.000083799 -0.000002073 -0.000006611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826753 RMS 0.000639460 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 = 0.004671633 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.96088 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421222 0.000279 0.356725 2 6 0 -0.961741 -0.672960 -1.273162 3 6 0 -0.961584 0.672428 -1.273471 4 1 0 -2.111019 0.000487 1.409539 5 1 0 -0.468382 -1.450907 -1.811877 6 1 0 -0.468038 1.450014 -1.812537 7 1 0 -3.501219 0.000359 0.162441 8 8 0 -1.838713 1.167114 -0.295183 9 8 0 -1.838983 -1.166993 -0.294645 10 6 0 1.394124 1.421026 0.545712 11 6 0 2.226140 0.771156 -0.520128 12 6 0 2.225867 -0.772076 -0.519597 13 6 0 1.393543 -1.420919 0.546627 14 6 0 0.717489 -0.730521 1.477160 15 6 0 0.717794 0.731503 1.476694 16 1 0 1.382598 2.509280 0.517274 17 1 0 1.892180 1.138809 -1.511940 18 1 0 1.891860 -1.140291 -1.511185 19 1 0 1.381553 -2.509186 0.518876 20 1 0 0.131673 -1.225746 2.248388 21 1 0 0.132190 1.227464 2.247610 22 1 0 3.271634 1.131771 -0.409548 23 1 0 3.271224 -1.132987 -0.408682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289076 0.000000 3 C 2.289076 1.345388 0.000000 4 H 1.097563 2.995206 2.995204 0.000000 5 H 3.259196 1.067154 2.245369 3.896450 0.000000 6 H 3.259196 2.245370 1.067155 3.896446 2.900921 7 H 1.097333 2.993870 2.993871 1.867595 3.899000 8 O 1.458015 2.260840 1.403964 2.083566 3.321476 9 O 1.458015 1.403965 2.260841 2.083568 2.064255 10 C 4.075673 3.639119 3.069070 3.879453 4.156339 11 C 4.791774 3.579821 3.277020 4.809209 3.723793 12 C 4.791650 3.276970 3.579771 4.809054 3.064274 13 C 4.075328 3.068948 3.638885 3.879042 3.005030 14 C 3.411884 3.222949 3.514758 2.922225 3.569736 15 C 3.412103 3.514977 3.222919 2.922512 4.121241 16 H 4.559595 4.339151 3.475051 4.392668 4.953196 17 H 4.836693 3.388863 2.901439 5.084921 3.516937 18 H 4.836596 2.901395 3.388894 5.084785 2.399508 19 H 4.559036 3.474789 4.338833 4.392015 3.158263 20 H 3.405701 3.728598 4.147501 2.690164 4.110537 21 H 3.406074 4.147787 3.728595 2.690691 4.900387 22 H 5.854576 4.682345 4.344824 5.793257 4.756519 23 H 5.854407 4.344761 4.682312 5.793033 4.006829 6 7 8 9 10 6 H 0.000000 7 H 3.899003 0.000000 8 O 2.064254 2.081985 0.000000 9 O 3.321478 2.081985 2.334107 0.000000 10 C 3.004967 5.111710 3.350047 4.225758 0.000000 11 C 3.064272 5.819164 4.090283 4.509157 1.500199 12 C 3.723774 5.819050 4.509061 4.090180 2.576116 13 C 4.156127 5.111391 4.225404 3.349842 2.841946 14 C 4.120960 4.478858 3.643678 3.140916 2.440202 15 C 3.569523 4.479052 3.140865 3.644041 1.341488 16 H 3.158309 5.502023 3.583062 4.955076 1.088686 17 H 2.399549 5.760935 3.924393 4.551935 2.135799 18 H 3.517045 5.760850 4.551917 3.924267 3.322486 19 H 4.952952 5.501484 4.954593 3.582618 3.930324 20 H 4.900046 4.364907 4.009733 3.217756 3.390913 21 H 4.110304 4.365246 3.217747 4.010237 2.127535 22 H 4.006844 6.890486 5.111749 5.604991 2.126319 23 H 4.756551 6.890329 5.604891 5.111593 3.310189 11 12 13 14 15 11 C 0.000000 12 C 1.543232 0.000000 13 C 2.576117 1.500198 0.000000 14 C 2.918942 2.502793 1.341489 0.000000 15 C 2.502794 2.918940 2.440202 1.462024 0.000000 16 H 2.192907 3.543091 3.930324 3.443844 2.126720 17 H 1.109230 2.178892 3.322431 3.716048 3.236821 18 H 2.178891 1.109229 2.135805 3.236860 3.716108 19 H 3.543092 2.192908 1.088686 2.126720 3.443843 20 H 4.004883 3.500458 2.127533 1.087759 2.184005 21 H 3.500460 4.004882 3.390913 2.184004 1.087760 22 H 1.111453 2.174942 3.310245 3.681230 3.200034 23 H 2.174944 1.111454 2.126313 3.199991 3.681164 16 17 18 19 20 16 H 0.000000 17 H 2.501114 0.000000 18 H 4.206347 2.279100 0.000000 19 H 5.018466 4.206283 2.501086 0.000000 20 H 4.302556 4.778135 4.152102 2.490106 0.000000 21 H 2.490108 4.152065 4.778205 4.302555 2.453210 22 H 2.514952 1.765846 2.877438 4.206060 4.741505 23 H 4.205997 2.877498 1.765846 2.514984 4.114050 21 22 23 21 H 0.000000 22 H 4.114092 0.000000 23 H 4.741429 2.264758 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): 1.7903476 0.8990620 0.8563105 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 369.4857918650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535637860140E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.64D-06 Max=1.88D-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=7.08D-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 -0.000393669 0.000000104 0.000107762 2 6 -0.001637089 0.000000660 -0.001002352 3 6 -0.001637071 -0.000000674 -0.001002331 4 1 0.000070619 -0.000000021 -0.000052733 5 1 -0.000162300 0.000001421 -0.000106076 6 1 -0.000162300 -0.000001427 -0.000106074 7 1 -0.000022460 0.000000036 0.000124505 8 8 -0.001583697 -0.000013766 -0.000808143 9 8 -0.001583775 0.000013854 -0.000808230 10 6 0.001247585 0.000005634 0.000682161 11 6 0.000929826 0.000000689 0.000447127 12 6 0.000930217 -0.000000689 0.000447362 13 6 0.001248198 -0.000005690 0.000682548 14 6 0.001040140 0.000000416 0.000522489 15 6 0.001039855 -0.000000538 0.000522328 16 1 0.000130070 -0.000001653 0.000075967 17 1 0.000040117 -0.000003974 0.000051861 18 1 0.000040170 0.000003956 0.000051879 19 1 0.000130163 0.000001656 0.000076023 20 1 0.000091143 0.000000765 0.000047004 21 1 0.000091107 -0.000000777 0.000046984 22 1 0.000076549 0.000001720 -0.000000048 23 1 0.000076601 -0.000001700 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637089 RMS 0.000576467 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 = 0.004976422 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 7.21872 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424549 0.000279 0.357482 2 6 0 -0.975040 -0.672958 -1.281308 3 6 0 -0.974883 0.672426 -1.281616 4 1 0 -2.103751 0.000486 1.407205 5 1 0 -0.483878 -1.450837 -1.822122 6 1 0 -0.483533 1.449942 -1.822782 7 1 0 -3.506346 0.000363 0.173876 8 8 0 -1.848411 1.167103 -0.300172 9 8 0 -1.848681 -1.166981 -0.299633 10 6 0 1.404186 1.421047 0.551182 11 6 0 2.233749 0.771144 -0.516461 12 6 0 2.233479 -0.772064 -0.515928 13 6 0 1.403609 -1.420941 0.552100 14 6 0 0.726129 -0.730517 1.481505 15 6 0 0.726431 0.731498 1.481037 16 1 0 1.394888 2.509374 0.524361 17 1 0 1.896169 1.138507 -1.507229 18 1 0 1.895854 -1.139990 -1.506472 19 1 0 1.393852 -2.509280 0.525968 20 1 0 0.140761 -1.225674 2.253118 21 1 0 0.141275 1.227389 2.252338 22 1 0 3.279448 1.132012 -0.409279 23 1 0 3.279042 -1.133226 -0.408410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289095 0.000000 3 C 2.289094 1.345384 0.000000 4 H 1.097647 2.992593 2.992592 0.000000 5 H 3.259235 1.067153 2.245323 3.893440 0.000000 6 H 3.259235 2.245324 1.067153 3.893436 2.900779 7 H 1.097268 2.996403 2.996403 1.867719 3.901961 8 O 1.458053 2.260803 1.403919 2.083586 3.321429 9 O 1.458053 1.403920 2.260803 2.083587 2.064276 10 C 4.088436 3.661092 3.095085 3.880257 4.176730 11 C 4.801848 3.600938 3.300080 4.807111 3.745323 12 C 4.801727 3.300034 3.600891 4.806957 3.090453 13 C 4.088097 3.094970 3.660864 3.879850 3.033221 14 C 3.424071 3.245062 3.535043 2.923714 3.591229 15 C 3.424286 3.535259 3.245029 2.923998 4.139842 16 H 4.572909 4.359384 3.500249 4.394816 4.971821 17 H 4.841622 3.402394 2.917374 5.078226 3.531073 18 H 4.841530 2.917336 3.402432 5.078094 2.420617 19 H 4.572358 3.499997 4.359074 4.394170 3.187428 20 H 3.417194 3.747355 4.164348 2.693858 4.128977 21 H 3.417562 4.164629 3.747350 2.694380 4.915784 22 H 5.865519 4.703086 4.367096 5.792995 4.778059 23 H 5.865354 4.367038 4.703058 5.792773 4.032248 6 7 8 9 10 6 H 0.000000 7 H 3.901964 0.000000 8 O 2.064275 2.082007 0.000000 9 O 3.321430 2.082007 2.334084 0.000000 10 C 3.033154 5.125820 3.371747 4.242985 0.000000 11 C 3.090448 5.832612 4.107017 4.524332 1.500136 12 C 3.745308 5.832501 4.524239 4.106918 2.576080 13 C 4.176523 5.125507 4.242637 3.371549 2.841988 14 C 4.139565 4.489757 3.661091 3.161108 2.440182 15 C 3.591016 4.489948 3.161055 3.661450 1.341439 16 H 3.187466 5.517252 3.605624 4.971447 1.088697 17 H 2.420651 5.771365 3.934423 4.560424 2.135166 18 H 3.531188 5.771286 4.560412 3.934302 3.321835 19 H 4.971584 5.516722 4.970973 3.605192 3.930422 20 H 4.915447 4.373534 4.025105 3.236953 3.390864 21 H 4.128743 4.373870 3.236941 4.025605 2.127529 22 H 4.032257 6.904180 5.129139 5.620952 2.126648 23 H 4.778094 6.904026 5.620854 5.128988 3.310621 11 12 13 14 15 11 C 0.000000 12 C 1.543208 0.000000 13 C 2.576080 1.500136 0.000000 14 C 2.918865 2.502713 1.341439 0.000000 15 C 2.502714 2.918863 2.440182 1.462015 0.000000 16 H 2.192815 3.543059 3.930422 3.443872 2.126712 17 H 1.109296 2.178700 3.321780 3.714132 3.234761 18 H 2.178699 1.109295 2.135171 3.234800 3.714193 19 H 3.543059 2.192816 1.088697 2.126712 3.443872 20 H 4.004803 3.500406 2.127528 1.087760 2.183950 21 H 3.500408 4.004801 3.390863 2.183949 1.087760 22 H 1.111395 2.175070 3.310678 3.682868 3.201812 23 H 2.175072 1.111396 2.126642 3.201768 3.682802 16 17 18 19 20 16 H 0.000000 17 H 2.501583 0.000000 18 H 4.206317 2.278497 0.000000 19 H 5.018654 4.206253 2.501555 0.000000 20 H 4.302559 4.776088 4.149965 2.490166 0.000000 21 H 2.490168 4.149928 4.776158 4.302558 2.453063 22 H 2.514035 1.766068 2.877526 4.205849 4.743247 23 H 4.205785 2.877587 1.766068 2.514067 4.115955 21 22 23 21 H 0.000000 22 H 4.115997 0.000000 23 H 4.743171 2.265238 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): 1.7866450 0.8910554 0.8498800 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 368.9542077814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539048985084E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-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 -0.000379921 0.000000089 0.000069378 2 6 -0.001466338 0.000000547 -0.000885588 3 6 -0.001466328 -0.000000553 -0.000885576 4 1 0.000057138 -0.000000018 -0.000051311 5 1 -0.000145257 0.000001374 -0.000093517 6 1 -0.000145258 -0.000001379 -0.000093516 7 1 -0.000019232 0.000000030 0.000106391 8 8 -0.001436035 -0.000013419 -0.000724982 9 8 -0.001436082 0.000013504 -0.000725042 10 6 0.001100015 0.000003906 0.000591401 11 6 0.000843516 0.000000465 0.000402639 12 6 0.000843873 -0.000000468 0.000402854 13 6 0.001100555 -0.000003959 0.000591737 14 6 0.000967873 0.000000830 0.000490415 15 6 0.000967626 -0.000000942 0.000490275 16 1 0.000110823 -0.000001085 0.000063274 17 1 0.000040659 -0.000003094 0.000045169 18 1 0.000040710 0.000003075 0.000045184 19 1 0.000110904 0.000001086 0.000063323 20 1 0.000085806 0.000000706 0.000044752 21 1 0.000085776 -0.000000717 0.000044735 22 1 0.000069565 0.000001404 0.000003985 23 1 0.000069612 -0.000001383 0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466338 RMS 0.000518681 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 = 0.005230023 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 7.47657 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428128 0.000280 0.357984 2 6 0 -0.988305 -0.672957 -1.289331 3 6 0 -0.988148 0.672425 -1.289639 4 1 0 -2.097143 0.000484 1.404626 5 1 0 -0.499320 -1.450767 -1.832214 6 1 0 -0.498975 1.449872 -1.832874 7 1 0 -3.511559 0.000366 0.184680 8 8 0 -1.858178 1.167089 -0.305144 9 8 0 -1.858449 -1.166966 -0.304606 10 6 0 1.414085 1.421059 0.556483 11 6 0 2.241423 0.771134 -0.512792 12 6 0 2.241157 -0.772053 -0.512258 13 6 0 1.413514 -1.420953 0.557404 14 6 0 0.735052 -0.730512 1.486020 15 6 0 0.735353 0.731492 1.485551 16 1 0 1.406608 2.509442 0.530980 17 1 0 1.900595 1.138237 -1.502612 18 1 0 1.900286 -1.139723 -1.501853 19 1 0 1.405582 -2.509349 0.532593 20 1 0 0.150242 -1.225598 2.258099 21 1 0 0.150752 1.227313 2.257318 22 1 0 3.287297 1.132228 -0.408641 23 1 0 3.286897 -1.133438 -0.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289101 0.000000 3 C 2.289100 1.345382 0.000000 4 H 1.097729 2.990057 2.990056 0.000000 5 H 3.259264 1.067154 2.245281 3.890539 0.000000 6 H 3.259264 2.245281 1.067154 3.890536 2.900639 7 H 1.097205 2.998813 2.998814 1.867844 3.904771 8 O 1.458089 2.260768 1.403878 2.083599 3.321386 9 O 1.458089 1.403879 2.260769 2.083600 2.064306 10 C 4.101294 3.682854 3.120793 3.881508 4.196948 11 C 4.812190 3.622093 3.323156 4.805575 3.766880 12 C 4.812072 3.323114 3.622050 4.805424 3.116592 13 C 4.100961 3.120683 3.682632 3.881105 3.061061 14 C 3.436892 3.267391 3.555550 2.926142 3.612910 15 C 3.437104 3.555762 3.267357 2.926423 4.158633 16 H 4.585959 4.379133 3.524790 4.397090 4.990040 17 H 4.847123 3.416381 2.933799 5.072319 3.545584 18 H 4.847036 2.933768 3.416426 5.072191 2.442129 19 H 4.585417 3.524548 4.378831 4.396451 3.215829 20 H 3.429461 3.766425 4.181491 2.698598 4.147685 21 H 3.429825 4.181769 3.766417 2.699115 4.931427 22 H 5.876657 4.723884 4.389420 5.793183 4.799675 23 H 5.876495 4.389368 4.723860 5.792964 4.057730 6 7 8 9 10 6 H 0.000000 7 H 3.904773 0.000000 8 O 2.064306 2.082028 0.000000 9 O 3.321388 2.082028 2.334056 0.000000 10 C 3.060990 5.139901 3.393319 4.260145 0.000000 11 C 3.116582 5.846141 4.123910 4.539662 1.500080 12 C 3.766869 5.846032 4.539572 4.123814 2.576043 13 C 4.196746 5.139593 4.259803 3.393127 2.842012 14 C 4.158360 4.501264 3.678859 3.181679 2.440160 15 C 3.612697 4.501452 3.181625 3.679214 1.341397 16 H 3.215858 5.532066 3.627650 4.987463 1.088707 17 H 2.442156 5.782138 3.945015 4.569420 2.134609 18 H 3.545706 5.782064 4.569414 3.944899 3.321256 19 H 4.989810 5.531545 4.986996 3.627229 3.930490 20 H 4.931094 4.383017 4.040906 3.256645 3.390810 21 H 4.147451 4.383349 3.256630 4.041401 2.127531 22 H 4.057733 6.917918 5.146634 5.637005 2.126925 23 H 4.799713 6.917768 5.636910 5.146489 3.310991 11 12 13 14 15 11 C 0.000000 12 C 1.543187 0.000000 13 C 2.576043 1.500080 0.000000 14 C 2.918792 2.502637 1.341397 0.000000 15 C 2.502638 2.918790 2.440160 1.462004 0.000000 16 H 2.192736 3.543025 3.930490 3.443892 2.126710 17 H 1.109357 2.178530 3.321200 3.712497 3.233009 18 H 2.178529 1.109356 2.134614 3.233049 3.712559 19 H 3.543026 2.192737 1.088708 2.126710 3.443892 20 H 4.004725 3.500359 2.127530 1.087759 2.183893 21 H 3.500360 4.004724 3.390809 2.183892 1.087760 22 H 1.111345 2.175186 3.311048 3.684222 3.203275 23 H 2.175187 1.111346 2.126919 3.203232 3.684155 16 17 18 19 20 16 H 0.000000 17 H 2.501944 0.000000 18 H 4.206249 2.277960 0.000000 19 H 5.018791 4.206184 2.501915 0.000000 20 H 4.302548 4.774349 4.148165 2.490235 0.000000 21 H 2.490236 4.148128 4.774421 4.302548 2.452911 22 H 2.513284 1.766282 2.877615 4.205693 4.744678 23 H 4.205628 2.877677 1.766281 2.513316 4.117517 21 22 23 21 H 0.000000 22 H 4.117560 0.000000 23 H 4.744601 2.265666 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): 1.7830400 0.8830890 0.8434375 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 368.4234435738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542110239828E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-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 -0.000366068 0.000000076 0.000036226 2 6 -0.001312146 0.000000438 -0.000782603 3 6 -0.001312146 -0.000000436 -0.000782601 4 1 0.000044791 -0.000000016 -0.000048914 5 1 -0.000129943 0.000001323 -0.000082430 6 1 -0.000129945 -0.000001326 -0.000082430 7 1 -0.000016971 0.000000025 0.000089588 8 8 -0.001294268 -0.000012771 -0.000645911 9 8 -0.001294287 0.000012852 -0.000645948 10 6 0.000972927 0.000002785 0.000515584 11 6 0.000761427 0.000000363 0.000360446 12 6 0.000761754 -0.000000367 0.000360645 13 6 0.000973402 -0.000002836 0.000515875 14 6 0.000893165 0.000000985 0.000455365 15 6 0.000892952 -0.000001085 0.000455247 16 1 0.000095278 -0.000000721 0.000053301 17 1 0.000039602 -0.000002438 0.000039479 18 1 0.000039651 0.000002417 0.000039493 19 1 0.000095350 0.000000722 0.000053344 20 1 0.000079875 0.000000646 0.000041963 21 1 0.000079849 -0.000000656 0.000041950 22 1 0.000062853 0.000001137 0.000006149 23 1 0.000062897 -0.000001115 0.000006183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312146 RMS 0.000465616 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 = 0.005416214 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.73443 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431975 0.000281 0.358223 2 6 0 -1.001547 -0.672957 -1.297248 3 6 0 -1.001390 0.672425 -1.297556 4 1 0 -2.091282 0.000483 1.401826 5 1 0 -0.514723 -1.450698 -1.842175 6 1 0 -0.514379 1.449803 -1.842836 7 1 0 -3.516875 0.000369 0.194766 8 8 0 -1.867980 1.167073 -0.310077 9 8 0 -1.868251 -1.166950 -0.309540 10 6 0 1.423871 1.421065 0.561657 11 6 0 2.249142 0.771125 -0.509136 12 6 0 2.248878 -0.772044 -0.508600 13 6 0 1.423305 -1.420960 0.562580 14 6 0 0.744212 -0.730506 1.490674 15 6 0 0.744511 0.731486 1.490204 16 1 0 1.417906 2.509492 0.537244 17 1 0 1.905342 1.137996 -1.498077 18 1 0 1.905038 -1.139484 -1.497315 19 1 0 1.416887 -2.509400 0.538862 20 1 0 0.160045 -1.225521 2.263285 21 1 0 0.160552 1.227234 2.262502 22 1 0 3.295170 1.132422 -0.407748 23 1 0 3.294774 -1.133630 -0.406871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289096 0.000000 3 C 2.289096 1.345383 0.000000 4 H 1.097807 2.987649 2.987648 0.000000 5 H 3.259287 1.067157 2.245241 3.887803 0.000000 6 H 3.259286 2.245241 1.067157 3.887799 2.900501 7 H 1.097145 3.001058 3.001059 1.867969 3.907383 8 O 1.458122 2.260735 1.403841 2.083605 3.321348 9 O 1.458123 1.403842 2.260736 2.083607 2.064345 10 C 4.114312 3.704471 3.146271 3.883329 4.217058 11 C 4.822797 3.643277 3.346237 4.804680 3.788461 12 C 4.822682 3.346199 3.643238 4.804531 3.142688 13 C 4.113984 3.146168 3.704256 3.882931 3.088638 14 C 3.450313 3.289908 3.576251 2.929551 3.634760 15 C 3.450522 3.576460 3.289873 2.929829 4.177601 16 H 4.598888 4.398533 3.548844 4.399663 5.007973 17 H 4.853098 3.430726 2.950602 5.067186 3.560400 18 H 4.853017 2.950578 3.430779 5.067062 2.463946 19 H 4.598355 3.548612 4.398239 4.399031 3.243656 20 H 3.442443 3.785765 4.198895 2.704379 4.166632 21 H 3.442802 4.199169 3.785754 2.704891 4.947291 22 H 5.888008 4.744721 4.411777 5.793937 4.821345 23 H 5.887850 4.411730 4.744700 5.793721 4.083247 6 7 8 9 10 6 H 0.000000 7 H 3.907386 0.000000 8 O 2.064344 2.082048 0.000000 9 O 3.321349 2.082048 2.334024 0.000000 10 C 3.088563 5.154024 3.414779 4.277251 0.000000 11 C 3.142675 5.859735 4.140904 4.555095 1.500030 12 C 3.788454 5.859630 4.555009 4.140812 2.576007 13 C 4.216861 5.153721 4.276915 3.414594 2.842025 14 C 4.177330 4.513361 3.696899 3.202533 2.440137 15 C 3.634547 4.513546 3.202477 3.697250 1.341361 16 H 3.243678 5.546625 3.649258 5.003209 1.088718 17 H 2.463966 5.793129 3.956026 4.578798 2.134114 18 H 3.560530 5.793060 4.578799 3.955916 3.320737 19 H 5.007750 5.546112 5.002750 3.648848 3.930537 20 H 4.946961 4.393326 4.057041 3.276712 3.390754 21 H 4.166397 4.393654 3.276694 4.057531 2.127539 22 H 4.083242 6.931704 5.164189 5.653111 2.127162 23 H 4.821387 6.931557 5.653020 5.164050 3.311312 11 12 13 14 15 11 C 0.000000 12 C 1.543169 0.000000 13 C 2.576008 1.500030 0.000000 14 C 2.918724 2.502567 1.341361 0.000000 15 C 2.502568 2.918723 2.440137 1.461993 0.000000 16 H 2.192667 3.542991 3.930537 3.443906 2.126711 17 H 1.109413 2.178379 3.320680 3.711085 3.231501 18 H 2.178378 1.109412 2.134119 3.231541 3.711148 19 H 3.542992 2.192667 1.088718 2.126712 3.443906 20 H 4.004652 3.500316 2.127538 1.087758 2.183834 21 H 3.500318 4.004651 3.390753 2.183833 1.087759 22 H 1.111301 2.175290 3.311370 3.685362 3.204502 23 H 2.175292 1.111302 2.127156 3.204458 3.685294 16 17 18 19 20 16 H 0.000000 17 H 2.502224 0.000000 18 H 4.206157 2.277480 0.000000 19 H 5.018893 4.206091 2.502194 0.000000 20 H 4.302529 4.772851 4.146627 2.490309 0.000000 21 H 2.490310 4.146590 4.772925 4.302528 2.452755 22 H 2.512659 1.766485 2.877703 4.205577 4.745874 23 H 4.205511 2.877766 1.766485 2.512690 4.118823 21 22 23 21 H 0.000000 22 H 4.118866 0.000000 23 H 4.745796 2.266051 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): 1.7795286 0.8751696 0.8369900 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 367.8938241659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544852142133E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000351256 0.000000066 0.000008639 2 6 -0.001172525 0.000000332 -0.000691338 3 6 -0.001172527 -0.000000323 -0.000691335 4 1 0.000033849 -0.000000013 -0.000045803 5 1 -0.000116153 0.000001273 -0.000072607 6 1 -0.000116156 -0.000001275 -0.000072607 7 1 -0.000015420 0.000000021 0.000074404 8 8 -0.001159964 -0.000011887 -0.000572054 9 8 -0.001159961 0.000011962 -0.000572070 10 6 0.000862390 0.000002046 0.000451516 11 6 0.000684130 0.000000335 0.000320984 12 6 0.000684435 -0.000000341 0.000321171 13 6 0.000862806 -0.000002094 0.000451768 14 6 0.000818013 0.000000983 0.000418785 15 6 0.000817834 -0.000001074 0.000418684 16 1 0.000082580 -0.000000501 0.000045394 17 1 0.000037506 -0.000001949 0.000034616 18 1 0.000037553 0.000001928 0.000034628 19 1 0.000082642 0.000000501 0.000045430 20 1 0.000073626 0.000000584 0.000038847 21 1 0.000073606 -0.000000594 0.000038837 22 1 0.000056475 0.000000913 0.000007038 23 1 0.000056516 -0.000000892 0.000007072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172527 RMS 0.000416892 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 = 0.005532388 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.99229 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436100 0.000282 0.358198 2 6 0 -1.014773 -0.672958 -1.305075 3 6 0 -1.014616 0.672426 -1.305383 4 1 0 -2.086223 0.000482 1.398835 5 1 0 -0.530104 -1.450631 -1.852025 6 1 0 -0.529760 1.449736 -1.852686 7 1 0 -3.522309 0.000372 0.204083 8 8 0 -1.877786 1.167057 -0.314954 9 8 0 -1.878057 -1.166933 -0.314417 10 6 0 1.433583 1.421067 0.566736 11 6 0 2.256887 0.771116 -0.505501 12 6 0 2.256627 -0.772036 -0.504962 13 6 0 1.433021 -1.420962 0.567663 14 6 0 0.753569 -0.730501 1.495442 15 6 0 0.753866 0.731479 1.494970 16 1 0 1.428900 2.509530 0.543244 17 1 0 1.910314 1.137777 -1.493610 18 1 0 1.910018 -1.139268 -1.492846 19 1 0 1.427889 -2.509439 0.544867 20 1 0 0.170111 -1.225442 2.268633 21 1 0 0.170616 1.227154 2.267849 22 1 0 3.303056 1.132598 -0.406689 23 1 0 3.302666 -1.133803 -0.405807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289082 0.000000 3 C 2.289082 1.345384 0.000000 4 H 1.097879 2.985407 2.985406 0.000000 5 H 3.259303 1.067162 2.245204 3.885271 0.000000 6 H 3.259303 2.245205 1.067162 3.885268 2.900367 7 H 1.097088 3.003110 3.003110 1.868094 3.909768 8 O 1.458154 2.260705 1.403806 2.083607 3.321314 9 O 1.458154 1.403807 2.260705 2.083608 2.064390 10 C 4.127537 3.725998 3.171588 3.885806 4.237113 11 C 4.833662 3.664482 3.369315 4.804475 3.810067 12 C 4.833550 3.369281 3.664448 4.804329 3.168744 13 C 4.127215 3.171490 3.725789 3.885413 3.116028 14 C 3.464297 3.312588 3.597124 2.933955 3.656767 15 C 3.464503 3.597329 3.312551 2.934230 4.196733 16 H 4.611810 4.417698 3.572554 4.402664 5.025723 17 H 4.859465 3.445351 2.967692 5.062805 3.575467 18 H 4.859390 2.967676 3.445412 5.062686 2.485991 19 H 4.611285 3.572330 4.417411 4.402039 3.271071 20 H 3.456081 3.805335 4.216524 2.711177 4.185790 21 H 3.456436 4.216795 3.805324 2.711684 4.963357 22 H 5.899585 4.765582 4.434151 5.795338 4.843055 23 H 5.899431 4.434111 4.765566 5.795124 4.108777 6 7 8 9 10 6 H 0.000000 7 H 3.909770 0.000000 8 O 2.064389 2.082068 0.000000 9 O 3.321315 2.082068 2.333990 0.000000 10 C 3.115950 5.168245 3.436142 4.294315 0.000000 11 C 3.168728 5.873386 4.157957 4.570593 1.499986 12 C 3.810064 5.873284 4.570510 4.157868 2.575974 13 C 4.236922 5.167947 4.293984 3.435962 2.842029 14 C 4.196466 4.526027 3.715144 3.223588 2.440114 15 C 3.656555 4.526210 3.223531 3.715491 1.341330 16 H 3.271085 5.561059 3.670547 5.018758 1.088727 17 H 2.486004 5.804244 3.967341 4.588458 2.133671 18 H 3.575604 5.804182 4.588467 3.967238 3.320269 19 H 5.025507 5.560553 5.018307 3.670146 3.930570 20 H 4.963030 4.404425 4.073433 3.297054 3.390696 21 H 4.185556 4.404750 3.297035 4.073919 2.127551 22 H 4.108767 6.945544 5.181769 5.669241 2.127369 23 H 4.843101 6.945402 5.669153 5.181635 3.311596 11 12 13 14 15 11 C 0.000000 12 C 1.543153 0.000000 13 C 2.575974 1.499985 0.000000 14 C 2.918662 2.502504 1.341330 0.000000 15 C 2.502505 2.918661 2.440114 1.461980 0.000000 16 H 2.192604 3.542958 3.930570 3.443916 2.126716 17 H 1.109465 2.178243 3.320211 3.709845 3.230180 18 H 2.178242 1.109464 2.133676 3.230221 3.709910 19 H 3.542958 2.192605 1.088728 2.126716 3.443916 20 H 4.004585 3.500280 2.127550 1.087757 2.183773 21 H 3.500281 4.004584 3.390696 2.183772 1.087757 22 H 1.111261 2.175386 3.311656 3.686343 3.205554 23 H 2.175387 1.111262 2.127363 3.205510 3.686274 16 17 18 19 20 16 H 0.000000 17 H 2.502447 0.000000 18 H 4.206052 2.277046 0.000000 19 H 5.018970 4.205985 2.502416 0.000000 20 H 4.302503 4.771539 4.145290 2.490387 0.000000 21 H 2.490388 4.145252 4.771614 4.302503 2.452596 22 H 2.512126 1.766678 2.877789 4.205490 4.746899 23 H 4.205422 2.877853 1.766678 2.512159 4.119942 21 22 23 21 H 0.000000 22 H 4.119985 0.000000 23 H 4.746819 2.266402 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): 1.7761074 0.8673029 0.8305439 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 367.3656309637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547302269762E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=7.23D-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 -0.000334913 0.000000057 -0.000013342 2 6 -0.001045793 0.000000233 -0.000610099 3 6 -0.001045803 -0.000000219 -0.000610103 4 1 0.000024458 -0.000000011 -0.000042245 5 1 -0.000103698 0.000001229 -0.000063866 6 1 -0.000103702 -0.000001230 -0.000063867 7 1 -0.000014324 0.000000017 0.000061018 8 8 -0.001034248 -0.000010851 -0.000504089 9 8 -0.001034228 0.000010922 -0.000504094 10 6 0.000765142 0.000001549 0.000396580 11 6 0.000612023 0.000000355 0.000284536 12 6 0.000612308 -0.000000363 0.000284714 13 6 0.000765500 -0.000001595 0.000396794 14 6 0.000744045 0.000000900 0.000381892 15 6 0.000743893 -0.000000981 0.000381810 16 1 0.000072023 -0.000000374 0.000039014 17 1 0.000034820 -0.000001585 0.000030427 18 1 0.000034867 0.000001563 0.000030438 19 1 0.000072076 0.000000374 0.000039045 20 1 0.000067284 0.000000522 0.000035573 21 1 0.000067269 -0.000000531 0.000035566 22 1 0.000050480 0.000000724 0.000007131 23 1 0.000050519 -0.000000703 0.000007166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045803 RMS 0.000372198 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 = 0.005588775 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 8.25015 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440501 0.000282 0.357915 2 6 0 -1.027990 -0.672960 -1.312824 3 6 0 -1.027834 0.672428 -1.313133 4 1 0 -2.081987 0.000481 1.395680 5 1 0 -0.545474 -1.450567 -1.861781 6 1 0 -0.545131 1.449672 -1.862442 7 1 0 -3.527872 0.000375 0.212611 8 8 0 -1.887578 1.167040 -0.319765 9 8 0 -1.887849 -1.166916 -0.319227 10 6 0 1.443251 1.421066 0.571747 11 6 0 2.264649 0.771109 -0.501891 12 6 0 2.264393 -0.772029 -0.501351 13 6 0 1.442693 -1.420962 0.572676 14 6 0 0.763089 -0.730495 1.500300 15 6 0 0.763384 0.731473 1.499828 16 1 0 1.439682 2.509560 0.549053 17 1 0 1.915445 1.137579 -1.489200 18 1 0 1.915156 -1.139073 -1.488434 19 1 0 1.438679 -2.509469 0.550680 20 1 0 0.180392 -1.225362 2.274110 21 1 0 0.180895 1.227073 2.273325 22 1 0 3.310949 1.132761 -0.405530 23 1 0 3.310564 -1.133962 -0.404642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289063 0.000000 3 C 2.289063 1.345388 0.000000 4 H 1.097947 2.983358 2.983357 0.000000 5 H 3.259316 1.067169 2.245171 3.882971 0.000000 6 H 3.259316 2.245172 1.067169 3.882968 2.900239 7 H 1.097037 3.004952 3.004952 1.868218 3.911909 8 O 1.458183 2.260676 1.403774 2.083604 3.321284 9 O 1.458183 1.403775 2.260677 2.083605 2.064437 10 C 4.140999 3.747477 3.196793 3.888988 4.257154 11 C 4.844778 3.685705 3.392387 4.804985 3.831701 12 C 4.844670 3.392358 3.685675 4.804842 3.194767 13 C 4.140683 3.196701 3.747273 3.888599 3.143289 14 C 3.478803 3.335408 3.618149 2.939341 3.678917 15 C 3.479006 3.618351 3.335370 2.939614 4.216019 16 H 4.624805 4.436713 3.596028 4.406178 5.043369 17 H 4.866163 3.460198 2.985005 5.059148 3.590743 18 H 4.866095 2.984998 3.460268 5.059036 2.508210 19 H 4.624288 3.595813 4.436434 4.405560 3.298197 20 H 3.470315 3.825106 4.234351 2.718950 4.205139 21 H 3.470666 4.234618 3.825093 2.719453 4.979606 22 H 5.911390 4.786461 4.456533 5.797428 4.864797 23 H 5.911240 4.456498 4.786449 5.797217 4.134311 6 7 8 9 10 6 H 0.000000 7 H 3.911911 0.000000 8 O 2.064436 2.082089 0.000000 9 O 3.321285 2.082089 2.333956 0.000000 10 C 3.143208 5.182606 3.457418 4.311346 0.000000 11 C 3.194747 5.887091 4.175035 4.586125 1.499946 12 C 3.831703 5.886992 4.586046 4.174950 2.575942 13 C 4.256968 5.182313 4.311022 3.457244 2.842027 14 C 4.215757 4.539236 3.733539 3.244782 2.440091 15 C 3.678706 4.539417 3.244724 3.733882 1.341302 16 H 3.298205 5.575463 3.691593 5.034167 1.088736 17 H 2.508216 5.815418 3.978873 4.598323 2.133269 18 H 3.590890 5.815363 4.598340 3.978777 3.319842 19 H 5.043159 5.574965 5.033724 3.691202 3.930594 20 H 4.979283 4.416270 4.090021 3.317595 3.390639 21 H 4.204906 4.416592 3.317574 4.090502 2.127568 22 H 4.134293 6.959445 5.199347 5.685372 2.127554 23 H 4.864847 6.959306 5.685288 5.199219 3.311852 11 12 13 14 15 11 C 0.000000 12 C 1.543138 0.000000 13 C 2.575942 1.499945 0.000000 14 C 2.918607 2.502447 1.341302 0.000000 15 C 2.502448 2.918606 2.440091 1.461968 0.000000 16 H 2.192548 3.542925 3.930593 3.443923 2.126722 17 H 1.109515 2.178121 3.319782 3.708738 3.229002 18 H 2.178120 1.109514 2.133274 3.229044 3.708804 19 H 3.542926 2.192548 1.088737 2.126722 3.443923 20 H 4.004523 3.500250 2.127567 1.087755 2.183711 21 H 3.500251 4.004522 3.390638 2.183710 1.087755 22 H 1.111225 2.175474 3.311913 3.687208 3.206479 23 H 2.175476 1.111226 2.127548 3.206434 3.687137 16 17 18 19 20 16 H 0.000000 17 H 2.502630 0.000000 18 H 4.205942 2.276652 0.000000 19 H 5.019029 4.205873 2.502599 0.000000 20 H 4.302473 4.770367 4.144103 2.490467 0.000000 21 H 2.490468 4.144065 4.770444 4.302473 2.452435 22 H 2.511662 1.766861 2.877872 4.205421 4.747800 23 H 4.205352 2.877937 1.766861 2.511695 4.120927 21 22 23 21 H 0.000000 22 H 4.120971 0.000000 23 H 4.747718 2.266723 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): 1.7727734 0.8594937 0.8241047 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 366.8391260547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000412 0.000000 0.000232 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549485803047E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-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 -0.000316765 0.000000048 -0.000029952 2 6 -0.000930571 0.000000140 -0.000537521 3 6 -0.000930584 -0.000000122 -0.000537527 4 1 0.000016656 -0.000000009 -0.000038483 5 1 -0.000092416 0.000001191 -0.000056057 6 1 -0.000092422 -0.000001192 -0.000056059 7 1 -0.000013461 0.000000014 0.000049491 8 8 -0.000917786 -0.000009760 -0.000442320 9 8 -0.000917753 0.000009826 -0.000442313 10 6 0.000678604 0.000001203 0.000348739 11 6 0.000545306 0.000000399 0.000251234 12 6 0.000545576 -0.000000408 0.000251404 13 6 0.000678911 -0.000001247 0.000348920 14 6 0.000672487 0.000000782 0.000345633 15 6 0.000672366 -0.000000856 0.000345568 16 1 0.000063059 -0.000000302 0.000033745 17 1 0.000031882 -0.000001309 0.000026785 18 1 0.000031929 0.000001287 0.000026794 19 1 0.000063103 0.000000301 0.000033770 20 1 0.000061026 0.000000462 0.000032275 21 1 0.000061014 -0.000000470 0.000032270 22 1 0.000044901 0.000000566 0.000006783 23 1 0.000044938 -0.000000546 0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930584 RMS 0.000331260 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 = 0.005603363 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 8.50801 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445170 0.000283 0.357387 2 6 0 -1.041205 -0.672962 -1.320506 3 6 0 -1.041048 0.672430 -1.320814 4 1 0 -2.078562 0.000480 1.392387 5 1 0 -0.560843 -1.450506 -1.871456 6 1 0 -0.560501 1.449610 -1.872117 7 1 0 -3.533570 0.000378 0.220363 8 8 0 -1.897340 1.167024 -0.324503 9 8 0 -1.897610 -1.166899 -0.323966 10 6 0 1.452894 1.421063 0.576706 11 6 0 2.272419 0.771102 -0.498310 12 6 0 2.272167 -0.772023 -0.497767 13 6 0 1.452341 -1.420959 0.577638 14 6 0 0.772744 -0.730489 1.505231 15 6 0 0.773037 0.731466 1.504757 16 1 0 1.450316 2.509583 0.554719 17 1 0 1.920687 1.137396 -1.484840 18 1 0 1.920407 -1.138894 -1.484071 19 1 0 1.449320 -2.509492 0.556351 20 1 0 0.190849 -1.225282 2.279687 21 1 0 0.191349 1.226991 2.278902 22 1 0 3.318845 1.132911 -0.404313 23 1 0 3.318466 -1.134109 -0.403418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289040 0.000000 3 C 2.289039 1.345392 0.000000 4 H 1.098010 2.981513 2.981512 0.000000 5 H 3.259328 1.067177 2.245141 3.880915 0.000000 6 H 3.259327 2.245142 1.067178 3.880911 2.900116 7 H 1.096991 3.006583 3.006583 1.868338 3.913805 8 O 1.458210 2.260649 1.403743 2.083597 3.321257 9 O 1.458210 1.403744 2.260650 2.083599 2.064486 10 C 4.154710 3.768936 3.221922 3.892887 4.277212 11 C 4.856133 3.706944 3.415453 4.806208 3.853369 12 C 4.856029 3.415427 3.706919 4.806068 3.220762 13 C 4.154399 3.221834 3.768738 3.892503 3.170464 14 C 3.493787 3.358349 3.639307 2.945675 3.701201 15 C 3.493987 3.639506 3.358310 2.945944 4.235452 16 H 4.637923 4.455641 3.619344 4.410245 5.060967 17 H 4.873145 3.475227 3.002495 5.056185 3.606203 18 H 4.873085 3.002498 3.475308 5.056080 2.530568 19 H 4.637415 3.619137 4.455369 4.409634 3.325125 20 H 3.485088 3.845049 4.252352 2.727640 4.224660 21 H 3.485436 4.252616 3.845036 2.728138 4.996024 22 H 5.923420 4.807351 4.478916 5.800218 4.886567 23 H 5.923274 4.478888 4.807345 5.800010 4.159842 6 7 8 9 10 6 H 0.000000 7 H 3.913806 0.000000 8 O 2.064485 2.082112 0.000000 9 O 3.321258 2.082112 2.333923 0.000000 10 C 3.170380 5.197129 3.478618 4.328352 0.000000 11 C 3.220739 5.900848 4.192118 4.601673 1.499910 12 C 3.853375 5.900753 4.601599 4.192037 2.575912 13 C 4.277032 5.196840 4.328034 3.478449 2.842023 14 C 4.235193 4.552954 3.752044 3.266069 2.440070 15 C 3.700992 4.553133 3.266010 3.752383 1.341279 16 H 3.325126 5.589903 3.712451 5.049477 1.088745 17 H 2.530565 5.826615 3.990563 4.608340 2.132902 18 H 3.606361 5.826568 4.608367 3.990475 3.319451 19 H 5.060764 5.589412 5.049041 3.712069 3.930610 20 H 4.995704 4.428809 4.106759 3.338275 3.390582 21 H 4.224429 4.429129 3.338254 4.107235 2.127588 22 H 4.159817 6.973409 5.216907 5.701490 2.127722 23 H 4.886622 6.973274 5.701410 5.216784 3.312085 11 12 13 14 15 11 C 0.000000 12 C 1.543125 0.000000 13 C 2.575913 1.499910 0.000000 14 C 2.918557 2.502397 1.341279 0.000000 15 C 2.502398 2.918556 2.440069 1.461955 0.000000 16 H 2.192496 3.542895 3.930610 3.443928 2.126729 17 H 1.109562 2.178011 3.319389 3.707734 3.227936 18 H 2.178010 1.109561 2.132907 3.227979 3.707803 19 H 3.542895 2.192497 1.088745 2.126730 3.443928 20 H 4.004467 3.500226 2.127587 1.087753 2.183649 21 H 3.500227 4.004466 3.390581 2.183648 1.087753 22 H 1.111192 2.175556 3.312148 3.687987 3.207311 23 H 2.175557 1.111193 2.127716 3.207264 3.687914 16 17 18 19 20 16 H 0.000000 17 H 2.502788 0.000000 18 H 4.205834 2.276290 0.000000 19 H 5.019076 4.205763 2.502755 0.000000 20 H 4.302440 4.769303 4.143032 2.490549 0.000000 21 H 2.490551 4.142993 4.769384 4.302439 2.452274 22 H 2.511249 1.767032 2.877952 4.205366 4.748610 23 H 4.205295 2.878019 1.767032 2.511283 4.121815 21 22 23 21 H 0.000000 22 H 4.121859 0.000000 23 H 4.748525 2.267021 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): 1.7695239 0.8517461 0.8176778 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 366.3145627802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551425874955E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-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=1.44D-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 -0.000296804 0.000000042 -0.000041644 2 6 -0.000825711 0.000000063 -0.000472501 3 6 -0.000825730 -0.000000041 -0.000472511 4 1 0.000010383 -0.000000007 -0.000034716 5 1 -0.000082178 0.000001159 -0.000049061 6 1 -0.000082184 -0.000001159 -0.000049063 7 1 -0.000012659 0.000000011 0.000039777 8 8 -0.000810837 -0.000008698 -0.000386713 9 8 -0.000810792 0.000008759 -0.000386698 10 6 0.000600860 0.000000954 0.000306498 11 6 0.000484003 0.000000449 0.000221073 12 6 0.000484265 -0.000000459 0.000221241 13 6 0.000601121 -0.000000995 0.000306649 14 6 0.000604190 0.000000648 0.000310674 15 6 0.000604098 -0.000000715 0.000310628 16 1 0.000055288 -0.000000262 0.000029281 17 1 0.000028919 -0.000001098 0.000023587 18 1 0.000028968 0.000001075 0.000023594 19 1 0.000055324 0.000000261 0.000029301 20 1 0.000054970 0.000000400 0.000029044 21 1 0.000054964 -0.000000407 0.000029042 22 1 0.000039752 0.000000432 0.000006240 23 1 0.000039789 -0.000000412 0.000006279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825730 RMS 0.000293825 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 = 0.005600185 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 8.76587 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450092 0.000284 0.356634 2 6 0 -1.054419 -0.672964 -1.328128 3 6 0 -1.054263 0.672433 -1.328437 4 1 0 -2.075912 0.000479 1.388981 5 1 0 -0.576219 -1.450448 -1.881058 6 1 0 -0.575878 1.449552 -1.881721 7 1 0 -3.539401 0.000380 0.227377 8 8 0 -1.907065 1.167009 -0.329170 9 8 0 -1.907334 -1.166883 -0.328632 10 6 0 1.462523 1.421059 0.581625 11 6 0 2.280196 0.771097 -0.494755 12 6 0 2.279948 -0.772017 -0.494209 13 6 0 1.461974 -1.420956 0.582559 14 6 0 0.782512 -0.730484 1.510218 15 6 0 0.782804 0.731459 1.509745 16 1 0 1.460842 2.509601 0.560277 17 1 0 1.926017 1.137228 -1.480521 18 1 0 1.925747 -1.138730 -1.479750 19 1 0 1.459853 -2.509511 0.561911 20 1 0 0.201447 -1.225202 2.285343 21 1 0 0.201947 1.226910 2.284557 22 1 0 3.326742 1.133052 -0.403060 23 1 0 3.326369 -1.134245 -0.402156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289014 0.000000 3 C 2.289014 1.345397 0.000000 4 H 1.098067 2.979875 2.979873 0.000000 5 H 3.259339 1.067187 2.245114 3.879101 0.000000 6 H 3.259339 2.245115 1.067188 3.879098 2.900000 7 H 1.096950 3.008010 3.008010 1.868454 3.915463 8 O 1.458236 2.260624 1.403713 2.083589 3.321233 9 O 1.458237 1.403714 2.260625 2.083590 2.064535 10 C 4.168667 3.790394 3.246997 3.897486 4.297305 11 C 4.867714 3.728201 3.438514 4.808117 3.875074 12 C 4.867614 3.438494 3.728181 4.807980 3.246738 13 C 4.168360 3.246914 3.790202 3.897106 3.197579 14 C 3.509204 3.381395 3.660585 2.952896 3.723608 15 C 3.509402 3.660780 3.381357 2.953163 4.255021 16 H 4.651188 4.474520 3.642551 4.414870 5.078555 17 H 4.880380 3.490418 3.020138 5.053877 3.621833 18 H 4.880331 3.020153 3.490512 5.053780 2.553048 19 H 4.650686 3.642351 4.474256 4.414265 3.351911 20 H 3.500342 3.865144 4.270507 2.737175 4.244337 21 H 3.500688 4.270770 3.865131 2.737669 5.012598 22 H 5.935664 4.828252 4.501300 5.803689 4.908365 23 H 5.935522 4.501279 4.828252 5.803483 4.185371 6 7 8 9 10 6 H 0.000000 7 H 3.915465 0.000000 8 O 2.064534 2.082136 0.000000 9 O 3.321234 2.082136 2.333892 0.000000 10 C 3.197494 5.211820 3.499744 4.345337 0.000000 11 C 3.246711 5.914659 4.209194 4.617225 1.499878 12 C 3.875087 5.914567 4.617157 4.209117 2.575885 13 C 4.297131 5.211535 4.345024 3.499580 2.842015 14 C 4.254766 4.567141 3.770630 3.287413 2.440049 15 C 3.723400 4.567318 3.287355 3.770964 1.341258 16 H 3.351907 5.604413 3.733157 5.064712 1.088753 17 H 2.553035 5.837819 4.002376 4.618480 2.132565 18 H 3.622004 5.837782 4.618519 4.002297 3.319091 19 H 5.078358 5.603928 5.064283 3.732783 3.930621 20 H 5.012281 4.441983 4.123611 3.359051 3.390526 21 H 4.244108 4.442302 3.359031 4.124084 2.127610 22 H 4.185338 6.987440 5.234438 5.717586 2.127878 23 H 4.908427 6.987309 5.717510 5.234322 3.312299 11 12 13 14 15 11 C 0.000000 12 C 1.543114 0.000000 13 C 2.575886 1.499878 0.000000 14 C 2.918513 2.502353 1.341258 0.000000 15 C 2.502354 2.918512 2.440049 1.461943 0.000000 16 H 2.192449 3.542865 3.930621 3.443933 2.126738 17 H 1.109607 2.177910 3.319027 3.706814 3.226960 18 H 2.177909 1.109607 2.132570 3.227005 3.706886 19 H 3.542865 2.192449 1.088753 2.126738 3.443933 20 H 4.004416 3.500207 2.127609 1.087750 2.183587 21 H 3.500209 4.004415 3.390525 2.183586 1.087750 22 H 1.111161 2.175631 3.312365 3.688700 3.208071 23 H 2.175633 1.111162 2.127871 3.208023 3.688623 16 17 18 19 20 16 H 0.000000 17 H 2.502928 0.000000 18 H 4.205730 2.275958 0.000000 19 H 5.019113 4.205656 2.502894 0.000000 20 H 4.302405 4.768327 4.142054 2.490633 0.000000 21 H 2.490634 4.142013 4.768412 4.302404 2.452113 22 H 2.510874 1.767193 2.878027 4.205319 4.749351 23 H 4.205245 2.878097 1.767193 2.510910 4.122628 21 22 23 21 H 0.000000 22 H 4.122673 0.000000 23 H 4.749263 2.267297 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): 1.7663566 0.8440639 0.8112680 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 365.7921874140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553143806200E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-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=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-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 -0.000275261 0.000000035 -0.000049031 2 6 -0.000730281 -0.000000002 -0.000414156 3 6 -0.000730304 0.000000027 -0.000414171 4 1 0.000005511 -0.000000006 -0.000031095 5 1 -0.000072875 0.000001133 -0.000042782 6 1 -0.000072882 -0.000001133 -0.000042784 7 1 -0.000011799 0.000000009 0.000031749 8 8 -0.000713292 -0.000007721 -0.000336993 9 8 -0.000713235 0.000007777 -0.000336973 10 6 0.000530530 0.000000769 0.000268810 11 6 0.000427994 0.000000496 0.000193944 12 6 0.000428252 -0.000000506 0.000194113 13 6 0.000530744 -0.000000807 0.000268932 14 6 0.000539684 0.000000519 0.000277441 15 6 0.000539620 -0.000000579 0.000277413 16 1 0.000048436 -0.000000238 0.000025419 17 1 0.000026069 -0.000000932 0.000020754 18 1 0.000026121 0.000000907 0.000020759 19 1 0.000048465 0.000000236 0.000025434 20 1 0.000049197 0.000000341 0.000025940 21 1 0.000049194 -0.000000347 0.000025940 22 1 0.000035038 0.000000319 0.000005647 23 1 0.000035074 -0.000000299 0.000005691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730304 RMS 0.000259653 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 = 0.005605298 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 9.02373 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455246 0.000284 0.355676 2 6 0 -1.067638 -0.672967 -1.335698 3 6 0 -1.067482 0.672436 -1.336007 4 1 0 -2.073980 0.000479 1.385483 5 1 0 -0.591606 -1.450393 -1.890598 6 1 0 -0.591267 1.449497 -1.891261 7 1 0 -3.545360 0.000382 0.233712 8 8 0 -1.916748 1.166996 -0.333766 9 8 0 -1.917017 -1.166869 -0.333228 10 6 0 1.472144 1.421054 0.586509 11 6 0 2.287979 0.771092 -0.491224 12 6 0 2.287736 -0.772012 -0.490675 13 6 0 1.471598 -1.420952 0.587445 14 6 0 0.792373 -0.730479 1.515251 15 6 0 0.792664 0.731453 1.514777 16 1 0 1.471283 2.509616 0.565742 17 1 0 1.931424 1.137072 -1.476238 18 1 0 1.931168 -1.138580 -1.475464 19 1 0 1.470300 -2.509527 0.567380 20 1 0 0.212162 -1.225123 2.291057 21 1 0 0.212661 1.226830 2.290272 22 1 0 3.334641 1.133183 -0.401777 23 1 0 3.334276 -1.134371 -0.400863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288989 0.000000 3 C 2.288989 1.345403 0.000000 4 H 1.098119 2.978435 2.978434 0.000000 5 H 3.259351 1.067198 2.245091 3.877521 0.000000 6 H 3.259351 2.245091 1.067199 3.877518 2.899890 7 H 1.096915 3.009245 3.009245 1.868565 3.916900 8 O 1.458261 2.260601 1.403684 2.083578 3.321212 9 O 1.458261 1.403685 2.260601 2.083580 2.064583 10 C 4.182854 3.811862 3.272032 3.902741 4.317445 11 C 4.879505 3.749480 3.461576 4.810672 3.896825 12 C 4.879409 3.461561 3.749467 4.810539 3.272705 13 C 4.182552 3.271953 3.811675 3.902366 3.224651 14 C 3.525005 3.404534 3.681970 2.960932 3.746129 15 C 3.525201 3.682162 3.404496 2.961197 4.274720 16 H 4.664601 4.493375 3.665680 4.420026 5.096154 17 H 4.887850 3.505762 3.037925 5.052183 3.637630 18 H 4.887813 3.037954 3.505870 5.052097 2.575646 19 H 4.664106 3.665485 4.493117 4.419428 3.378591 20 H 3.516019 3.885372 4.288801 2.747474 4.264157 21 H 3.516363 4.289061 3.885360 2.747965 5.029318 22 H 5.948108 4.849169 4.523689 5.807797 4.930199 23 H 5.947971 4.523677 4.849177 5.807594 4.210906 6 7 8 9 10 6 H 0.000000 7 H 3.916901 0.000000 8 O 2.064582 2.082161 0.000000 9 O 3.321213 2.082161 2.333865 0.000000 10 C 3.224565 5.226674 3.520801 4.362301 0.000000 11 C 3.272674 5.928522 4.226259 4.632779 1.499849 12 C 3.896845 5.928435 4.632716 4.226186 2.575861 13 C 4.317277 5.226393 4.361994 3.520640 2.842007 14 C 4.274468 4.581749 3.789276 3.308792 2.440030 15 C 3.745924 4.581926 3.308734 3.789606 1.341240 16 H 3.378584 5.619004 3.753731 5.079888 1.088760 17 H 2.575621 5.849031 4.014296 4.628727 2.132255 18 H 3.637816 5.849006 4.628781 4.014229 3.318760 19 H 5.095964 5.618525 5.079466 3.753364 3.930628 20 H 5.029004 4.455727 4.140554 3.379892 3.390471 21 H 4.263931 4.456045 3.379873 4.141024 2.127634 22 H 4.210864 7.001536 5.251939 5.733659 2.128022 23 H 4.930268 7.001410 5.733589 5.251829 3.312497 11 12 13 14 15 11 C 0.000000 12 C 1.543104 0.000000 13 C 2.575861 1.499849 0.000000 14 C 2.918474 2.502314 1.341240 0.000000 15 C 2.502315 2.918473 2.440029 1.461932 0.000000 16 H 2.192405 3.542837 3.930628 3.443937 2.126747 17 H 1.109651 2.177819 3.318692 3.705967 3.226061 18 H 2.177817 1.109650 2.132260 3.226109 3.706043 19 H 3.542838 2.192405 1.088760 2.126747 3.443937 20 H 4.004370 3.500193 2.127633 1.087747 2.183525 21 H 3.500195 4.004369 3.390471 2.183525 1.087747 22 H 1.111131 2.175702 3.312566 3.689357 3.208771 23 H 2.175704 1.111132 2.128015 3.208721 3.689277 16 17 18 19 20 16 H 0.000000 17 H 2.503056 0.000000 18 H 4.205633 2.275652 0.000000 19 H 5.019143 4.205555 2.503020 0.000000 20 H 4.302368 4.767425 4.141154 2.490716 0.000000 21 H 2.490717 4.141111 4.767515 4.302368 2.451953 22 H 2.510531 1.767342 2.878098 4.205278 4.750036 23 H 4.205200 2.878172 1.767342 2.510569 4.123380 21 22 23 21 H 0.000000 22 H 4.123428 0.000000 23 H 4.749942 2.267553 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): 1.7632696 0.8364504 0.8048797 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 365.2722346208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554659280775E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252521 0.000000031 -0.000052811 2 6 -0.000643506 -0.000000054 -0.000361776 3 6 -0.000643533 0.000000082 -0.000361793 4 1 0.000001862 -0.000000004 -0.000027716 5 1 -0.000064424 0.000001114 -0.000037144 6 1 -0.000064432 -0.000001113 -0.000037147 7 1 -0.000010820 0.000000006 0.000025222 8 8 -0.000624770 -0.000006863 -0.000292719 9 8 -0.000624702 0.000006916 -0.000292693 10 6 0.000466666 0.000000623 0.000234969 11 6 0.000377048 0.000000532 0.000169658 12 6 0.000377308 -0.000000541 0.000169830 13 6 0.000466835 -0.000000660 0.000235064 14 6 0.000479233 0.000000397 0.000246166 15 6 0.000479196 -0.000000451 0.000246155 16 1 0.000042323 -0.000000220 0.000022023 17 1 0.000023405 -0.000000797 0.000018228 18 1 0.000023460 0.000000770 0.000018229 19 1 0.000042344 0.000000218 0.000022033 20 1 0.000043749 0.000000285 0.000022999 21 1 0.000043750 -0.000000291 0.000023001 22 1 0.000030747 0.000000225 0.000005087 23 1 0.000030785 -0.000000204 0.000005135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643533 RMS 0.000228516 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 = 0.000000043 at pt 35 Maximum DWI gradient std dev = 0.005644286 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 9.28159 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460607 0.000285 0.354540 2 6 0 -1.080863 -0.672969 -1.343221 3 6 0 -1.080708 0.672439 -1.343531 4 1 0 -2.072695 0.000479 1.381912 5 1 0 -0.607011 -1.450341 -1.900083 6 1 0 -0.606674 1.449446 -1.900747 7 1 0 -3.551436 0.000384 0.239437 8 8 0 -1.926390 1.166984 -0.338297 9 8 0 -1.926658 -1.166856 -0.337758 10 6 0 1.481756 1.421049 0.591361 11 6 0 2.295772 0.771087 -0.487712 12 6 0 2.295535 -0.772008 -0.487159 13 6 0 1.481214 -1.420948 0.592298 14 6 0 0.802310 -0.730474 1.520316 15 6 0 0.802601 0.731447 1.519842 16 1 0 1.481650 2.509628 0.571127 17 1 0 1.936912 1.136927 -1.471986 18 1 0 1.936671 -1.138442 -1.471210 19 1 0 1.480672 -2.509539 0.572767 20 1 0 0.222968 -1.225045 2.296814 21 1 0 0.223469 1.226750 2.296030 22 1 0 3.342547 1.133305 -0.400460 23 1 0 3.342189 -1.134487 -0.399533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288964 0.000000 3 C 2.288964 1.345409 0.000000 4 H 1.098166 2.977182 2.977181 0.000000 5 H 3.259365 1.067210 2.245070 3.876158 0.000000 6 H 3.259364 2.245070 1.067211 3.876155 2.899788 7 H 1.096885 3.010306 3.010306 1.868669 3.918136 8 O 1.458285 2.260579 1.403655 2.083568 3.321194 9 O 1.458285 1.403656 2.260579 2.083569 2.064629 10 C 4.197247 3.833345 3.297035 3.908595 4.337640 11 C 4.891489 3.770790 3.484649 4.813818 3.918633 12 C 4.891399 3.484640 3.770785 4.813689 3.298676 13 C 4.196949 3.296959 3.833164 3.908223 3.251693 14 C 3.541140 3.427753 3.703450 2.969698 3.768756 15 C 3.541334 3.703640 3.427716 2.969960 4.294542 16 H 4.678151 4.512220 3.688747 4.425672 5.113779 17 H 4.895541 3.521260 3.055860 5.051060 3.653597 18 H 4.895520 3.055905 3.521387 5.050986 2.598371 19 H 4.677661 3.688558 4.511967 4.425079 3.405188 20 H 3.532058 3.905716 4.307218 2.758446 4.284106 21 H 3.532402 4.307478 3.905706 2.758935 5.046175 22 H 5.960734 4.870110 4.546093 5.812486 4.952080 23 H 5.960602 4.546090 4.870127 5.812286 4.236460 6 7 8 9 10 6 H 0.000000 7 H 3.918137 0.000000 8 O 2.064628 2.082188 0.000000 9 O 3.321195 2.082188 2.333840 0.000000 10 C 3.251607 5.241675 3.541789 4.379246 0.000000 11 C 3.298641 5.942438 4.243314 4.648336 1.499824 12 C 3.918661 5.942357 4.648280 4.243247 2.575838 13 C 4.337477 5.241398 4.378945 3.541632 2.841997 14 C 4.294294 4.596728 3.807964 3.330186 2.440012 15 C 3.768555 4.596904 3.330129 3.808291 1.341224 16 H 3.405179 5.633674 3.774187 5.095014 1.088767 17 H 2.598332 5.860262 4.026321 4.639080 2.131969 18 H 3.653802 5.860252 4.639151 4.026268 3.318455 19 H 5.113595 5.633199 5.094598 3.773824 3.930633 20 H 5.045862 4.469966 4.157565 3.400771 3.390418 21 H 4.283885 4.470286 3.400756 4.158033 2.127660 22 H 4.236407 7.015695 5.269411 5.749712 2.128156 23 H 4.952158 7.015574 5.749647 5.269309 3.312680 11 12 13 14 15 11 C 0.000000 12 C 1.543095 0.000000 13 C 2.575838 1.499824 0.000000 14 C 2.918440 2.502280 1.341224 0.000000 15 C 2.502280 2.918439 2.440011 1.461921 0.000000 16 H 2.192364 3.542811 3.930633 3.443940 2.126757 17 H 1.109692 2.177735 3.318382 3.705183 3.225231 18 H 2.177734 1.109691 2.131975 3.225282 3.705266 19 H 3.542812 2.192364 1.088767 2.126757 3.443940 20 H 4.004328 3.500183 2.127659 1.087744 2.183465 21 H 3.500185 4.004327 3.390417 2.183464 1.087744 22 H 1.111104 2.175768 3.312754 3.689967 3.209420 23 H 2.175770 1.111104 2.128149 3.209366 3.689880 16 17 18 19 20 16 H 0.000000 17 H 2.503175 0.000000 18 H 4.205544 2.275370 0.000000 19 H 5.019167 4.205460 2.503136 0.000000 20 H 4.302332 4.766589 4.140324 2.490799 0.000000 21 H 2.490800 4.140279 4.766686 4.302331 2.451796 22 H 2.510216 1.767481 2.878164 4.205243 4.750671 23 H 4.205158 2.878243 1.767481 2.510256 4.124079 21 22 23 21 H 0.000000 22 H 4.124129 0.000000 23 H 4.750570 2.267792 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): 1.7602610 0.8289085 0.7985170 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 364.7549237344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555990494369E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229053 0.000000026 -0.000053700 2 6 -0.000564709 -0.000000076 -0.000314798 3 6 -0.000564743 0.000000106 -0.000314817 4 1 -0.000000758 -0.000000003 -0.000024629 5 1 -0.000056761 0.000001101 -0.000032085 6 1 -0.000056770 -0.000001100 -0.000032088 7 1 -0.000009708 0.000000005 0.000019988 8 8 -0.000544734 -0.000006137 -0.000253350 9 8 -0.000544660 0.000006185 -0.000253319 10 6 0.000408610 0.000000508 0.000204494 11 6 0.000330869 0.000000552 0.000147994 12 6 0.000331135 -0.000000561 0.000148175 13 6 0.000408735 -0.000000542 0.000204561 14 6 0.000422942 0.000000289 0.000216970 15 6 0.000422929 -0.000000338 0.000216974 16 1 0.000036821 -0.000000203 0.000019004 17 1 0.000020949 -0.000000681 0.000015963 18 1 0.000021010 0.000000652 0.000015962 19 1 0.000036836 0.000000201 0.000019011 20 1 0.000038640 0.000000237 0.000020226 21 1 0.000038646 -0.000000243 0.000020231 22 1 0.000026868 0.000000144 0.000004587 23 1 0.000026909 -0.000000123 0.000004643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564743 RMS 0.000200200 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 = 0.005741254 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 9.53946 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466145 0.000286 0.353251 2 6 0 -1.094100 -0.672972 -1.350705 3 6 0 -1.093946 0.672443 -1.351015 4 1 0 -2.071978 0.000478 1.378285 5 1 0 -0.622441 -1.450294 -1.909521 6 1 0 -0.622107 1.449399 -1.910187 7 1 0 -3.557613 0.000385 0.244629 8 8 0 -1.935991 1.166973 -0.342765 9 8 0 -1.936257 -1.166845 -0.342225 10 6 0 1.491358 1.421044 0.596180 11 6 0 2.303582 0.771083 -0.484212 12 6 0 2.303352 -0.772004 -0.483654 13 6 0 1.490818 -1.420943 0.597119 14 6 0 0.812308 -0.730469 1.525404 15 6 0 0.812598 0.731441 1.524930 16 1 0 1.491946 2.509637 0.576434 17 1 0 1.942490 1.136793 -1.467762 18 1 0 1.942270 -1.138316 -1.466983 19 1 0 1.490971 -2.509549 0.578075 20 1 0 0.233842 -1.224969 2.302596 21 1 0 0.234346 1.226673 2.301815 22 1 0 3.350463 1.133420 -0.399098 23 1 0 3.350116 -1.134594 -0.398152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288941 0.000000 3 C 2.288941 1.345415 0.000000 4 H 1.098209 2.976100 2.976099 0.000000 5 H 3.259380 1.067223 2.245051 3.874993 0.000000 6 H 3.259380 2.245052 1.067224 3.874990 2.899693 7 H 1.096859 3.011212 3.011212 1.868765 3.919192 8 O 1.458307 2.260558 1.403627 2.083558 3.321178 9 O 1.458308 1.403628 2.260559 2.083559 2.064672 10 C 4.211816 3.854848 3.322013 3.914979 4.357897 11 C 4.903648 3.792143 3.507745 4.817494 3.940512 12 C 4.903564 3.507744 3.792147 4.817371 3.324672 13 C 4.211522 3.321939 3.854672 3.914611 3.278715 14 C 3.557555 3.451044 3.725018 2.979100 3.791486 15 C 3.557749 3.725205 3.451008 2.979361 4.314483 16 H 4.691816 4.531060 3.711763 4.431749 5.131439 17 H 4.903448 3.536924 3.073954 5.050461 3.669747 18 H 4.903446 3.074021 3.537075 5.050405 2.621243 19 H 4.691331 3.711577 4.530812 4.431160 3.431716 20 H 3.548398 3.926161 4.325745 2.769997 4.304176 21 H 3.548743 4.326006 3.926156 2.770486 5.063160 22 H 5.973521 4.891089 4.568525 5.817690 4.974025 23 H 5.973395 4.568534 4.891116 5.817493 4.262055 6 7 8 9 10 6 H 0.000000 7 H 3.919193 0.000000 8 O 2.064672 2.082214 0.000000 9 O 3.321179 2.082214 2.333818 0.000000 10 C 3.278630 5.256802 3.562709 4.396171 0.000000 11 C 3.324631 5.956407 4.260366 4.663900 1.499801 12 C 3.940551 5.956332 4.663852 4.260304 2.575817 13 C 4.357740 5.256527 4.395875 3.562553 2.841987 14 C 4.314239 4.612021 3.826682 3.351578 2.439995 15 C 3.791289 4.612197 3.351525 3.827005 1.341210 16 H 3.431707 5.648406 3.794526 5.110091 1.088773 17 H 2.621187 5.871528 4.038459 4.649545 2.131707 18 H 3.669976 5.871539 4.649638 4.038424 3.318175 19 H 5.131259 5.647934 5.109680 3.794167 3.930635 20 H 5.062849 4.484624 4.174626 3.421665 3.390366 21 H 4.303961 4.484946 3.421656 4.175092 2.127687 22 H 4.261989 7.029912 5.286861 5.765750 2.128280 23 H 4.974115 7.029798 5.765692 5.286767 3.312848 11 12 13 14 15 11 C 0.000000 12 C 1.543087 0.000000 13 C 2.575818 1.499801 0.000000 14 C 2.918409 2.502249 1.341210 0.000000 15 C 2.502250 2.918408 2.439995 1.461910 0.000000 16 H 2.192326 3.542787 3.930635 3.443943 2.126767 17 H 1.109731 2.177659 3.318095 3.704460 3.224465 18 H 2.177657 1.109731 2.131714 3.224521 3.704551 19 H 3.542787 2.192327 1.088773 2.126768 3.443943 20 H 4.004290 3.500177 2.127686 1.087741 2.183406 21 H 3.500178 4.004289 3.390366 2.183405 1.087741 22 H 1.111077 2.175829 3.312929 3.690532 3.210020 23 H 2.175831 1.111078 2.128273 3.209961 3.690437 16 17 18 19 20 16 H 0.000000 17 H 2.503284 0.000000 18 H 4.205462 2.275109 0.000000 19 H 5.019187 4.205370 2.503241 0.000000 20 H 4.302295 4.765816 4.139561 2.490882 0.000000 21 H 2.490882 4.139511 4.765923 4.302295 2.451641 22 H 2.509925 1.767610 2.878224 4.205212 4.751260 23 H 4.205120 2.878311 1.767610 2.509969 4.124727 21 22 23 21 H 0.000000 22 H 4.124781 0.000000 23 H 4.751150 2.268014 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): 1.7573292 0.8214404 0.7921836 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 364.2404543032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557154285867E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205351 0.000000022 -0.000052363 2 6 -0.000493361 -0.000000104 -0.000272675 3 6 -0.000493398 0.000000138 -0.000272696 4 1 -0.000002543 -0.000000002 -0.000021857 5 1 -0.000049827 0.000001094 -0.000027554 6 1 -0.000049837 -0.000001093 -0.000027558 7 1 -0.000008465 0.000000003 0.000015836 8 8 -0.000472505 -0.000005548 -0.000218399 9 8 -0.000472419 0.000005594 -0.000218364 10 6 0.000355867 0.000000415 0.000177050 11 6 0.000289130 0.000000558 0.000128700 12 6 0.000289416 -0.000000565 0.000128898 13 6 0.000355950 -0.000000447 0.000177093 14 6 0.000370749 0.000000194 0.000189835 15 6 0.000370768 -0.000000239 0.000189860 16 1 0.000031887 -0.000000187 0.000016328 17 1 0.000018704 -0.000000587 0.000013926 18 1 0.000018774 0.000000553 0.000013922 19 1 0.000031893 0.000000184 0.000016329 20 1 0.000033886 0.000000190 0.000017648 21 1 0.000033899 -0.000000195 0.000017657 22 1 0.000023369 0.000000083 0.000004160 23 1 0.000023415 -0.000000059 0.000004224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493398 RMS 0.000174495 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 = 0.005923348 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 9.79732 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471830 0.000286 0.351836 2 6 0 -1.107355 -0.672975 -1.358158 3 6 0 -1.107202 0.672447 -1.358469 4 1 0 -2.071748 0.000479 1.374616 5 1 0 -0.637910 -1.450249 -1.918926 6 1 0 -0.637578 1.449356 -1.919593 7 1 0 -3.563872 0.000386 0.249368 8 8 0 -1.945551 1.166964 -0.347175 9 8 0 -1.945815 -1.166835 -0.346635 10 6 0 1.500948 1.421038 0.600966 11 6 0 2.311416 0.771079 -0.480715 12 6 0 2.311195 -0.772001 -0.480152 13 6 0 1.500410 -1.420938 0.601905 14 6 0 0.822350 -0.730465 1.530502 15 6 0 0.822641 0.731436 1.530030 16 1 0 1.502173 2.509645 0.581666 17 1 0 1.948175 1.136668 -1.463562 18 1 0 1.947981 -1.138202 -1.462779 19 1 0 1.501199 -2.509558 0.583307 20 1 0 0.244760 -1.224894 2.308386 21 1 0 0.245269 1.226597 2.307609 22 1 0 3.358399 1.133528 -0.397673 23 1 0 3.358063 -1.134691 -0.396703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288920 0.000000 3 C 2.288920 1.345422 0.000000 4 H 1.098247 2.975172 2.975171 0.000000 5 H 3.259398 1.067237 2.245036 3.874006 0.000000 6 H 3.259398 2.245036 1.067237 3.874003 2.899605 7 H 1.096838 3.011981 3.011981 1.868854 3.920089 8 O 1.458329 2.260539 1.403599 2.083550 3.321164 9 O 1.458329 1.403600 2.260539 2.083551 2.064713 10 C 4.226532 3.876378 3.346972 3.921821 4.378225 11 C 4.915965 3.813554 3.530883 4.821639 3.962483 12 C 4.915889 3.530891 3.813570 4.821522 3.350718 13 C 4.226240 3.346900 3.876206 3.921456 3.305731 14 C 3.574196 3.474396 3.746664 2.989043 3.814315 15 C 3.574390 3.746850 3.474363 2.989304 4.334542 16 H 4.705572 4.549904 3.734737 4.438197 5.149143 17 H 4.911566 3.552771 3.092228 5.050342 3.686100 18 H 4.911590 3.092323 3.552953 5.050310 2.644291 19 H 4.705088 3.734551 4.549659 4.437612 3.458191 20 H 3.564972 3.946692 4.344368 2.782027 4.324356 21 H 3.565321 4.344631 3.946694 2.782518 5.080267 22 H 5.986450 4.912122 4.591004 5.823341 4.996059 23 H 5.986330 4.591028 4.912162 5.823146 4.287720 6 7 8 9 10 6 H 0.000000 7 H 3.920090 0.000000 8 O 2.064712 2.082242 0.000000 9 O 3.321165 2.082242 2.333799 0.000000 10 C 3.305649 5.272027 3.583557 4.413073 0.000000 11 C 3.350671 5.970427 4.277421 4.679478 1.499780 12 C 3.962535 5.970360 4.679440 4.277366 2.575798 13 C 4.378075 5.271754 4.412782 3.583402 2.841977 14 C 4.334302 4.627568 3.845411 3.372951 2.439980 15 C 3.814125 4.627744 3.372902 3.845731 1.341198 16 H 3.458186 5.663180 3.814753 5.125121 1.088778 17 H 2.644212 5.882850 4.050721 4.660130 2.131467 18 H 3.686360 5.882887 4.660253 4.050710 3.317920 19 H 5.148968 5.662709 5.124714 3.814394 3.930636 20 H 5.079955 4.499616 4.191713 3.442547 3.390317 21 H 4.324151 4.499945 3.442547 4.192181 2.127715 22 H 4.287636 7.044183 5.304296 5.781779 2.128396 23 H 4.996163 7.044075 5.781730 5.304213 3.313001 11 12 13 14 15 11 C 0.000000 12 C 1.543080 0.000000 13 C 2.575799 1.499780 0.000000 14 C 2.918382 2.502222 1.341198 0.000000 15 C 2.502223 2.918380 2.439979 1.461901 0.000000 16 H 2.192291 3.542763 3.930635 3.443946 2.126778 17 H 1.109769 2.177590 3.317830 3.703794 3.223760 18 H 2.177588 1.109768 2.131474 3.223823 3.703895 19 H 3.542764 2.192291 1.088778 2.126778 3.443946 20 H 4.004256 3.500173 2.127714 1.087737 2.183349 21 H 3.500174 4.004255 3.390317 2.183348 1.087738 22 H 1.111053 2.175886 3.313092 3.691054 3.210574 23 H 2.175888 1.111054 2.128387 3.210509 3.690948 16 17 18 19 20 16 H 0.000000 17 H 2.503386 0.000000 18 H 4.205388 2.274870 0.000000 19 H 5.019203 4.205285 2.503338 0.000000 20 H 4.302259 4.765101 4.138861 2.490963 0.000000 21 H 2.490964 4.138805 4.765221 4.302258 2.451491 22 H 2.509657 1.767728 2.878278 4.205186 4.751806 23 H 4.205083 2.878376 1.767728 2.509706 4.125325 21 22 23 21 H 0.000000 22 H 4.125384 0.000000 23 H 4.751682 2.268219 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): 1.7544730 0.8140482 0.7858827 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 363.7290102486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558166255775E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-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 -0.000181857 0.000000018 -0.000049402 2 6 -0.000428918 -0.000000125 -0.000234993 3 6 -0.000428964 0.000000162 -0.000235018 4 1 -0.000003667 -0.000000001 -0.000019396 5 1 -0.000043577 0.000001096 -0.000023505 6 1 -0.000043587 -0.000001094 -0.000023508 7 1 -0.000007123 0.000000002 0.000012568 8 8 -0.000407440 -0.000005089 -0.000187350 9 8 -0.000407345 0.000005131 -0.000187309 10 6 0.000308061 0.000000338 0.000152377 11 6 0.000251501 0.000000547 0.000111544 12 6 0.000251818 -0.000000553 0.000111769 13 6 0.000308097 -0.000000371 0.000152393 14 6 0.000322582 0.000000109 0.000164756 15 6 0.000322636 -0.000000150 0.000164807 16 1 0.000027454 -0.000000171 0.000013950 17 1 0.000016657 -0.000000505 0.000012093 18 1 0.000016737 0.000000466 0.000012083 19 1 0.000027452 0.000000167 0.000013946 20 1 0.000029478 0.000000146 0.000015258 21 1 0.000029497 -0.000000152 0.000015271 22 1 0.000020228 0.000000036 0.000003795 23 1 0.000020282 -0.000000010 0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428964 RMS 0.000151215 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 = 0.006214583 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 10.05519 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477631 0.000287 0.350323 2 6 0 -1.120639 -0.672978 -1.365590 3 6 0 -1.120488 0.672451 -1.365902 4 1 0 -2.071918 0.000479 1.370919 5 1 0 -0.653433 -1.450209 -1.928311 6 1 0 -0.653106 1.449317 -1.928981 7 1 0 -3.570190 0.000387 0.253735 8 8 0 -1.955070 1.166956 -0.351529 9 8 0 -1.955332 -1.166826 -0.350987 10 6 0 1.510522 1.421033 0.605718 11 6 0 2.319285 0.771076 -0.477215 12 6 0 2.319076 -0.771998 -0.476643 13 6 0 1.509985 -1.420934 0.606657 14 6 0 0.832416 -0.730461 1.535598 15 6 0 0.832710 0.731430 1.535128 16 1 0 1.512331 2.509650 0.586824 17 1 0 1.953984 1.136550 -1.459380 18 1 0 1.953829 -1.138099 -1.458594 19 1 0 1.511354 -2.509564 0.588462 20 1 0 0.255693 -1.224822 2.314163 21 1 0 0.256211 1.226523 2.313394 22 1 0 3.366364 1.133630 -0.396167 23 1 0 3.366043 -1.134779 -0.395163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288901 0.000000 3 C 2.288901 1.345429 0.000000 4 H 1.098281 2.974384 2.974383 0.000000 5 H 3.259418 1.067251 2.245023 3.873179 0.000000 6 H 3.259418 2.245024 1.067251 3.873177 2.899526 7 H 1.096820 3.012630 3.012629 1.868935 3.920845 8 O 1.458350 2.260521 1.403572 2.083543 3.321152 9 O 1.458350 1.403573 2.260521 2.083544 2.064751 10 C 4.241357 3.897941 3.371924 3.929044 4.398640 11 C 4.928422 3.835046 3.554086 4.826188 3.984575 12 C 4.928356 3.554106 3.835076 4.826079 3.376851 13 C 4.241068 3.371850 3.897773 3.928682 3.332761 14 C 3.591000 3.497802 3.768381 2.999425 3.837246 15 C 3.591196 3.768567 3.497775 2.999686 4.354719 16 H 4.719389 4.568761 3.757682 4.444951 5.166907 17 H 4.919892 3.568823 3.110708 5.050658 3.702681 18 H 4.919953 3.110842 3.569048 5.050658 2.667557 19 H 4.718905 3.757493 4.568517 4.444367 3.484635 20 H 3.581707 3.967292 4.363072 2.794431 4.344640 21 H 3.582066 4.363340 3.967305 2.794929 5.097490 22 H 5.999499 4.933235 4.613557 5.829368 5.018212 23 H 5.999388 4.613600 4.933292 5.829175 4.313494 6 7 8 9 10 6 H 0.000000 7 H 3.920846 0.000000 8 O 2.064750 2.082269 0.000000 9 O 3.321153 2.082269 2.333782 0.000000 10 C 3.332684 5.287321 3.604331 4.429948 0.000000 11 C 3.376795 5.984494 4.294488 4.695077 1.499761 12 C 3.984644 5.984437 4.695052 4.294442 2.575781 13 C 4.398495 5.287049 4.429661 3.604174 2.841966 14 C 4.354482 4.643302 3.864133 3.394283 2.439966 15 C 3.837064 4.643481 3.394241 3.864451 1.341188 16 H 3.484638 5.677973 3.834867 5.140102 1.088783 17 H 2.667446 5.894246 4.063122 4.670849 2.131248 18 H 3.702984 5.894320 4.671013 4.063145 3.317688 19 H 5.166734 5.677498 5.139696 3.834504 3.930635 20 H 5.097176 4.514851 4.208799 3.463383 3.390270 21 H 4.344449 4.515191 3.463398 4.209271 2.127743 22 H 4.313387 7.058498 5.321725 5.797808 2.128502 23 H 5.018337 7.058400 5.797770 5.321655 3.313140 11 12 13 14 15 11 C 0.000000 12 C 1.543074 0.000000 13 C 2.575781 1.499761 0.000000 14 C 2.918357 2.502198 1.341188 0.000000 15 C 2.502199 2.918356 2.439965 1.461892 0.000000 16 H 2.192258 3.542742 3.930635 3.443948 2.126789 17 H 1.109804 2.177527 3.317585 3.703180 3.223113 18 H 2.177524 1.109803 2.131256 3.223185 3.703298 19 H 3.542742 2.192259 1.088784 2.126789 3.443948 20 H 4.004224 3.500171 2.127742 1.087734 2.183293 21 H 3.500172 4.004223 3.390270 2.183293 1.087734 22 H 1.111030 2.175938 3.313245 3.691537 3.211085 23 H 2.175941 1.111031 2.128493 3.211009 3.691414 16 17 18 19 20 16 H 0.000000 17 H 2.503480 0.000000 18 H 4.205322 2.274649 0.000000 19 H 5.019215 4.205203 2.503425 0.000000 20 H 4.302223 4.764441 4.138222 2.491042 0.000000 21 H 2.491043 4.138158 4.764581 4.302223 2.451346 22 H 2.509411 1.767836 2.878325 4.205166 4.752311 23 H 4.205047 2.878438 1.767836 2.509467 4.125874 21 22 23 21 H 0.000000 22 H 4.125942 0.000000 23 H 4.752167 2.268409 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): 1.7516913 0.8067338 0.7796174 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 363.2207637282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559040871831E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-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 -0.000158944 0.000000017 -0.000045319 2 6 -0.000370910 -0.000000141 -0.000201360 3 6 -0.000370955 0.000000181 -0.000201386 4 1 -0.000004284 0.000000000 -0.000017232 5 1 -0.000037966 0.000001108 -0.000019889 6 1 -0.000037978 -0.000001107 -0.000019892 7 1 -0.000005711 0.000000001 0.000010016 8 8 -0.000348916 -0.000004742 -0.000159770 9 8 -0.000348807 0.000004782 -0.000159724 10 6 0.000264859 0.000000281 0.000130257 11 6 0.000217653 0.000000525 0.000096309 12 6 0.000218021 -0.000000526 0.000096574 13 6 0.000264840 -0.000000313 0.000130241 14 6 0.000278314 0.000000045 0.000141691 15 6 0.000278409 -0.000000084 0.000141768 16 1 0.000023481 -0.000000154 0.000011841 17 1 0.000014790 -0.000000435 0.000010441 18 1 0.000014888 0.000000387 0.000010425 19 1 0.000023469 0.000000149 0.000011830 20 1 0.000025406 0.000000106 0.000013054 21 1 0.000025434 -0.000000112 0.000013071 22 1 0.000017420 0.000000002 0.000003480 23 1 0.000017486 0.000000029 0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370955 RMS 0.000130184 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 = 0.006648624 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 10.31305 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483511 0.000287 0.348740 2 6 0 -1.133964 -0.672981 -1.373012 3 6 0 -1.133815 0.672455 -1.373325 4 1 0 -2.072403 0.000480 1.367207 5 1 0 -0.669035 -1.450172 -1.937698 6 1 0 -0.668713 1.449281 -1.938371 7 1 0 -3.576542 0.000387 0.257813 8 8 0 -1.964544 1.166950 -0.355827 9 8 0 -1.964803 -1.166818 -0.355283 10 6 0 1.520078 1.421027 0.610434 11 6 0 2.327201 0.771073 -0.473699 12 6 0 2.327007 -0.771996 -0.473116 13 6 0 1.519539 -1.420929 0.611371 14 6 0 0.842486 -0.730458 1.540677 15 6 0 0.842784 0.731426 1.540210 16 1 0 1.522420 2.509655 0.591910 17 1 0 1.959942 1.136438 -1.455212 18 1 0 1.959841 -1.138009 -1.454421 19 1 0 1.521435 -2.509570 0.593540 20 1 0 0.266607 -1.224753 2.319903 21 1 0 0.267139 1.226452 2.319145 22 1 0 3.374367 1.133727 -0.394556 23 1 0 3.374068 -1.134857 -0.393503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288886 0.000000 3 C 2.288885 1.345436 0.000000 4 H 1.098311 2.973721 2.973721 0.000000 5 H 3.259441 1.067265 2.245013 3.872497 0.000000 6 H 3.259440 2.245013 1.067265 3.872495 2.899453 7 H 1.096806 3.013171 3.013171 1.869008 3.921477 8 O 1.458370 2.260503 1.403545 2.083539 3.321143 9 O 1.458370 1.403546 2.260504 2.083539 2.064786 10 C 4.256256 3.919550 3.396882 3.936569 4.419160 11 C 4.940999 3.856646 3.577385 4.831072 4.006826 12 C 4.940947 3.577422 3.856697 4.830975 3.403116 13 C 4.255966 3.396805 3.919384 3.936208 3.359832 14 C 3.607902 3.521256 3.790163 3.010139 3.860282 15 C 3.608103 3.790350 3.521237 3.010403 4.375021 16 H 4.733238 4.587643 3.780613 4.451943 5.184749 17 H 4.928423 3.585110 3.129428 5.051362 3.719525 18 H 4.928538 3.129618 3.585396 5.051408 2.691095 19 H 4.732748 3.780414 4.587395 4.451357 3.511075 20 H 3.598521 3.987941 4.381839 2.807096 4.365021 21 H 3.598896 4.382118 3.987972 2.807606 5.114827 22 H 6.012646 4.954455 4.636213 5.835697 5.040529 23 H 6.012547 4.636284 4.954538 5.835507 4.339430 6 7 8 9 10 6 H 0.000000 7 H 3.921477 0.000000 8 O 2.064785 2.082296 0.000000 9 O 3.321143 2.082296 2.333769 0.000000 10 C 3.359764 5.302649 3.625025 4.446791 0.000000 11 C 3.403048 5.998603 4.311576 4.710705 1.499744 12 C 4.006917 5.998560 4.710699 4.311543 2.575765 13 C 4.419020 5.302375 4.446507 3.624863 2.841956 14 C 4.374787 4.659150 3.882821 3.415544 2.439953 15 C 3.860112 4.659335 3.415513 3.883139 1.341179 16 H 3.511093 5.692754 3.854864 5.155032 1.088788 17 H 2.690937 5.905736 4.075680 4.681715 2.131048 18 H 3.719889 5.905863 4.681938 4.075753 3.317481 19 H 5.184575 5.692272 5.154624 3.854491 3.930633 20 H 5.114507 4.530229 4.225850 3.484130 3.390225 21 H 4.364850 4.530586 3.484168 4.226331 2.127770 22 H 4.339290 7.072848 5.339155 5.813845 2.128600 23 H 5.040682 7.072763 5.813822 5.339104 3.313263 11 12 13 14 15 11 C 0.000000 12 C 1.543069 0.000000 13 C 2.575766 1.499744 0.000000 14 C 2.918336 2.502177 1.341179 0.000000 15 C 2.502178 2.918334 2.439953 1.461884 0.000000 16 H 2.192227 3.542721 3.930633 3.443951 2.126800 17 H 1.109837 2.177469 3.317356 3.702615 3.222519 18 H 2.177466 1.109836 2.131057 3.222606 3.702757 19 H 3.542721 2.192228 1.088788 2.126800 3.443951 20 H 4.004195 3.500170 2.127770 1.087730 2.183240 21 H 3.500172 4.004194 3.390225 2.183239 1.087731 22 H 1.111008 2.175986 3.313389 3.691983 3.211554 23 H 2.175990 1.111010 2.128588 3.211464 3.691836 16 17 18 19 20 16 H 0.000000 17 H 2.503568 0.000000 18 H 4.205265 2.274447 0.000000 19 H 5.019225 4.205122 2.503502 0.000000 20 H 4.302189 4.763833 4.137642 2.491120 0.000000 21 H 2.491120 4.137566 4.764001 4.302189 2.451205 22 H 2.509183 1.767936 2.878364 4.205152 4.752778 23 H 4.205009 2.878500 1.767936 2.509251 4.126375 21 22 23 21 H 0.000000 22 H 4.126456 0.000000 23 H 4.752604 2.268585 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): 1.7489832 0.7994988 0.7733907 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 362.7158857230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559791561890E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-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=6.10D-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=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136891 0.000000016 -0.000040516 2 6 -0.000318874 -0.000000155 -0.000171409 3 6 -0.000318927 0.000000198 -0.000171438 4 1 -0.000004519 0.000000002 -0.000015354 5 1 -0.000032954 0.000001134 -0.000016663 6 1 -0.000032968 -0.000001133 -0.000016667 7 1 -0.000004253 0.000000000 0.000008037 8 8 -0.000296359 -0.000004502 -0.000135296 9 8 -0.000296239 0.000004542 -0.000135244 10 6 0.000225946 0.000000241 0.000110489 11 6 0.000187276 0.000000489 0.000082793 12 6 0.000187728 -0.000000483 0.000083121 13 6 0.000225863 -0.000000274 0.000110436 14 6 0.000237801 -0.000000006 0.000120579 15 6 0.000237956 -0.000000032 0.000120698 16 1 0.000019933 -0.000000137 0.000009977 17 1 0.000013087 -0.000000376 0.000008953 18 1 0.000013208 0.000000314 0.000008929 19 1 0.000019908 0.000000131 0.000009959 20 1 0.000021658 0.000000071 0.000011032 21 1 0.000021701 -0.000000078 0.000011058 22 1 0.000014916 -0.000000019 0.000003204 23 1 0.000015002 0.000000057 0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318927 RMS 0.000111239 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 = 0.007272813 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 10.57092 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489430 0.000288 0.347120 2 6 0 -1.147350 -0.672983 -1.380441 3 6 0 -1.147204 0.672460 -1.380755 4 1 0 -2.073105 0.000481 1.363494 5 1 0 -0.684749 -1.450138 -1.947113 6 1 0 -0.684434 1.449249 -1.947790 7 1 0 -3.582892 0.000387 0.261690 8 8 0 -1.973970 1.166945 -0.360065 9 8 0 -1.974224 -1.166812 -0.359520 10 6 0 1.529612 1.421021 0.615114 11 6 0 2.335178 0.771070 -0.470156 12 6 0 2.335009 -0.771994 -0.469556 13 6 0 1.529068 -1.420925 0.616047 14 6 0 0.852533 -0.730455 1.545719 15 6 0 0.852840 0.731421 1.545259 16 1 0 1.532441 2.509658 0.596924 17 1 0 1.966073 1.136330 -1.451051 18 1 0 1.966056 -1.137932 -1.450254 19 1 0 1.531439 -2.509574 0.598540 20 1 0 0.277460 -1.224687 2.325575 21 1 0 0.278018 1.226384 2.324837 22 1 0 3.382424 1.133823 -0.392816 23 1 0 3.382156 -1.134922 -0.391686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288873 0.000000 3 C 2.288872 1.345443 0.000000 4 H 1.098337 2.973172 2.973172 0.000000 5 H 3.259465 1.067280 2.245005 3.871944 0.000000 6 H 3.259465 2.245005 1.067280 3.871943 2.899387 7 H 1.096794 3.013617 3.013617 1.869072 3.921998 8 O 1.458389 2.260487 1.403519 2.083536 3.321134 9 O 1.458389 1.403519 2.260487 2.083537 2.064818 10 C 4.271183 3.941221 3.421868 3.944309 4.439815 11 C 4.953675 3.878390 3.600819 4.836222 4.029284 12 C 4.953644 3.600880 3.878470 4.836140 3.429576 13 C 4.270890 3.421782 3.941054 3.943947 3.386979 14 C 3.624824 3.544749 3.812003 3.021064 3.883434 15 C 3.625033 3.812195 3.544744 3.021335 4.395458 16 H 4.747082 4.606567 3.803552 4.459099 5.202696 17 H 4.937157 3.601667 3.148430 5.052403 3.736676 18 H 4.937353 3.148706 3.602046 5.052522 2.714979 19 H 4.746579 3.803333 4.606308 4.458505 3.537548 20 H 3.615319 4.008617 4.400649 2.819892 4.385492 21 H 3.615722 4.400949 4.008678 2.820425 5.132275 22 H 6.025867 4.975822 4.659013 5.842250 5.063061 23 H 6.025783 4.659126 4.975941 5.842060 4.365597 6 7 8 9 10 6 H 0.000000 7 H 3.921998 0.000000 8 O 2.064816 2.082323 0.000000 9 O 3.321135 2.082323 2.333757 0.000000 10 C 3.386927 5.317971 3.645629 4.463593 0.000000 11 C 3.429488 6.012746 4.328694 4.726370 1.499729 12 C 4.029408 6.012724 4.726390 4.328680 2.575750 13 C 4.439679 5.317691 4.463310 3.645457 2.841947 14 C 4.395223 4.675025 3.901443 3.436699 2.439942 15 C 3.883283 4.675220 3.436684 3.901764 1.341171 16 H 3.537594 5.707492 3.874742 5.169905 1.088792 17 H 2.714748 5.917336 4.088413 4.692744 2.130865 18 H 3.737131 5.917546 4.693055 4.088562 3.317298 19 H 5.202516 5.706992 5.169488 3.874346 3.930631 20 H 5.131942 4.545629 4.242818 3.504734 3.390183 21 H 4.385353 4.546017 3.504808 4.243318 2.127798 22 H 4.365406 7.087220 5.356596 5.829898 2.128689 23 H 5.063256 7.087153 5.829895 5.356572 3.313369 11 12 13 14 15 11 C 0.000000 12 C 1.543064 0.000000 13 C 2.575751 1.499728 0.000000 14 C 2.918316 2.502158 1.341171 0.000000 15 C 2.502159 2.918315 2.439941 1.461876 0.000000 16 H 2.192199 3.542702 3.930631 3.443954 2.126811 17 H 1.109869 2.177417 3.317140 3.702093 3.221974 18 H 2.177414 1.109867 2.130878 3.222084 3.702273 19 H 3.542702 2.192199 1.088792 2.126811 3.443955 20 H 4.004169 3.500171 2.127797 1.087727 2.183189 21 H 3.500173 4.004168 3.390182 2.183189 1.087727 22 H 1.110988 2.176030 3.313529 3.692398 3.211987 23 H 2.176035 1.110990 2.128675 3.211873 3.692212 16 17 18 19 20 16 H 0.000000 17 H 2.503651 0.000000 18 H 4.205219 2.274262 0.000000 19 H 5.019232 4.205038 2.503567 0.000000 20 H 4.302156 4.763268 4.137121 2.491194 0.000000 21 H 2.491195 4.137025 4.763483 4.302156 2.451071 22 H 2.508972 1.768026 2.878393 4.205149 4.753212 23 H 4.204968 2.878564 1.768026 2.509058 4.126828 21 22 23 21 H 0.000000 22 H 4.126929 0.000000 23 H 4.752993 2.268746 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): 1.7463477 0.7923454 0.7672057 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 362.2145630552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560430796359E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-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=9.91D-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 -0.000115906 0.000000016 -0.000035319 2 6 -0.000272387 -0.000000167 -0.000144797 3 6 -0.000272454 0.000000216 -0.000144839 4 1 -0.000004474 0.000000002 -0.000013755 5 1 -0.000028507 0.000001178 -0.000013785 6 1 -0.000028521 -0.000001178 -0.000013787 7 1 -0.000002759 0.000000000 0.000006519 8 8 -0.000249261 -0.000004369 -0.000113631 9 8 -0.000249117 0.000004410 -0.000113570 10 6 0.000191031 0.000000218 0.000092896 11 6 0.000160072 0.000000443 0.000070810 12 6 0.000160657 -0.000000425 0.000071239 13 6 0.000190858 -0.000000253 0.000092793 14 6 0.000200895 -0.000000039 0.000101360 15 6 0.000201134 0.000000000 0.000101540 16 1 0.000016776 -0.000000120 0.000008339 17 1 0.000011529 -0.000000327 0.000007615 18 1 0.000011691 0.000000244 0.000007575 19 1 0.000016733 0.000000110 0.000008308 20 1 0.000018225 0.000000038 0.000009193 21 1 0.000018286 -0.000000048 0.000009228 22 1 0.000012692 -0.000000027 0.000002953 23 1 0.000012809 0.000000077 0.000003116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272454 RMS 0.000094233 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 = 0.008163048 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 10.82879 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495339 0.000289 0.345498 2 6 0 -1.160819 -0.672986 -1.387895 3 6 0 -1.160677 0.672464 -1.388211 4 1 0 -2.073914 0.000483 1.359794 5 1 0 -0.700618 -1.450107 -1.956592 6 1 0 -0.700313 1.449222 -1.957274 7 1 0 -3.589201 0.000386 0.265468 8 8 0 -1.983336 1.166941 -0.364241 9 8 0 -1.983585 -1.166806 -0.363692 10 6 0 1.539121 1.421016 0.619756 11 6 0 2.343233 0.771067 -0.466574 12 6 0 2.343102 -0.771993 -0.465946 13 6 0 1.538565 -1.420921 0.620679 14 6 0 0.862526 -0.730453 1.550705 15 6 0 0.862850 0.731416 1.550257 16 1 0 1.542397 2.509660 0.601870 17 1 0 1.972405 1.136219 -1.446892 18 1 0 1.972525 -1.137873 -1.446085 19 1 0 1.541360 -2.509578 0.603459 20 1 0 0.288199 -1.224625 2.331143 21 1 0 0.288802 1.226319 2.330439 22 1 0 3.390547 1.133923 -0.390921 23 1 0 3.390330 -1.134971 -0.389663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288862 0.000000 3 C 2.288862 1.345450 0.000000 4 H 1.098360 2.972726 2.972725 0.000000 5 H 3.259492 1.067295 2.244999 3.871507 0.000000 6 H 3.259491 2.244999 1.067295 3.871507 2.899329 7 H 1.096786 3.013980 3.013979 1.869129 3.922421 8 O 1.458408 2.260472 1.403493 2.083536 3.321128 9 O 1.458408 1.403493 2.260472 2.083538 2.064847 10 C 4.286088 3.962977 3.446908 3.952163 4.460644 11 C 4.966421 3.900321 3.624435 4.841550 4.052012 12 C 4.966424 3.624535 3.900448 4.841495 3.456312 13 C 4.285784 3.446804 3.962804 3.951796 3.414252 14 C 3.641670 3.568277 3.833896 3.032061 3.906718 15 C 3.641898 3.834100 3.568296 3.032346 4.416046 16 H 4.760880 4.625557 3.826529 4.466332 5.220785 17 H 4.946082 3.618535 3.167762 5.053719 3.754187 18 H 4.946412 3.168178 3.619064 5.053957 2.739306 19 H 4.760348 3.826269 4.625273 4.465720 3.564099 20 H 3.631981 4.029294 4.419479 2.832664 4.406050 21 H 3.632435 4.419815 4.029405 2.833241 5.149839 22 H 6.039130 4.997380 4.682005 5.848933 5.085879 23 H 6.039070 4.682185 4.997558 5.848745 4.392087 6 7 8 9 10 6 H 0.000000 7 H 3.922420 0.000000 8 O 2.064845 2.082350 0.000000 9 O 3.321128 2.082350 2.333747 0.000000 10 C 3.414227 5.333234 3.666130 4.480340 0.000000 11 C 3.456191 6.026907 4.345848 4.742077 1.499714 12 C 4.052188 6.026918 4.742138 4.345866 2.575737 13 C 4.460509 5.332942 4.480055 3.665938 2.841937 14 C 4.415809 4.690824 3.919956 3.457696 2.439931 15 C 3.906597 4.691038 3.457710 3.920285 1.341164 16 H 3.564197 5.722142 3.894491 5.184714 1.088796 17 H 2.738956 5.929059 4.101337 4.703945 2.130699 18 H 3.754788 5.929404 4.704401 4.101611 3.317145 19 H 5.220589 5.721609 5.184276 3.894053 3.930628 20 H 5.149480 4.560910 4.259643 3.525122 3.390143 21 H 4.405964 4.561351 3.525257 4.260180 2.127825 22 H 4.391812 7.101593 5.374051 5.845971 2.128772 23 H 5.086140 7.101554 5.846001 5.374071 3.313453 11 12 13 14 15 11 C 0.000000 12 C 1.543060 0.000000 13 C 2.575737 1.499714 0.000000 14 C 2.918299 2.502141 1.341164 0.000000 15 C 2.502142 2.918297 2.439931 1.461870 0.000000 16 H 2.192172 3.542683 3.930628 3.443958 2.126822 17 H 1.109898 2.177370 3.316931 3.701605 3.221472 18 H 2.177365 1.109896 2.130716 3.221620 3.701849 19 H 3.542683 2.192172 1.088796 2.126822 3.443958 20 H 4.004145 3.500173 2.127824 1.087723 2.183141 21 H 3.500174 4.004143 3.390142 2.183140 1.087724 22 H 1.110969 2.176071 3.313668 3.692790 3.212388 23 H 2.176076 1.110972 2.128753 3.212235 3.692539 16 17 18 19 20 16 H 0.000000 17 H 2.503733 0.000000 18 H 4.205191 2.274092 0.000000 19 H 5.019238 4.204946 2.503619 0.000000 20 H 4.302125 4.762739 4.136657 2.491266 0.000000 21 H 2.491267 4.136528 4.763030 4.302125 2.450944 22 H 2.508774 1.768108 2.878404 4.205161 4.753624 23 H 4.204917 2.878636 1.768108 2.508889 4.127231 21 22 23 21 H 0.000000 22 H 4.127367 0.000000 23 H 4.753327 2.268894 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): 1.7437839 0.7852760 0.7610662 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 361.7170248510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560970164678E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096114 0.000000018 -0.000029982 2 6 -0.000231065 -0.000000181 -0.000121218 3 6 -0.000231142 0.000000239 -0.000121266 4 1 -0.000004234 0.000000004 -0.000012440 5 1 -0.000024588 0.000001246 -0.000011208 6 1 -0.000024606 -0.000001248 -0.000011210 7 1 -0.000001224 -0.000000002 0.000005369 8 8 -0.000207153 -0.000004346 -0.000094533 9 8 -0.000206974 0.000004392 -0.000094450 10 6 0.000159839 0.000000212 0.000077312 11 6 0.000135743 0.000000390 0.000060188 12 6 0.000136557 -0.000000353 0.000060787 13 6 0.000159535 -0.000000253 0.000077137 14 6 0.000167434 -0.000000058 0.000083970 15 6 0.000167801 0.000000016 0.000084246 16 1 0.000013978 -0.000000104 0.000006904 17 1 0.000010097 -0.000000289 0.000006413 18 1 0.000010325 0.000000172 0.000006348 19 1 0.000013907 0.000000091 0.000006857 20 1 0.000015091 0.000000008 0.000007531 21 1 0.000015184 -0.000000021 0.000007581 22 1 0.000010720 -0.000000023 0.000002715 23 1 0.000010889 0.000000091 0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231142 RMS 0.000079027 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 = 0.009449751 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.08666 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501173 0.000290 0.343919 2 6 0 -1.174404 -0.672987 -1.395403 3 6 0 -1.174268 0.672470 -1.395723 4 1 0 -2.074695 0.000488 1.356123 5 1 0 -0.716701 -1.450079 -1.966181 6 1 0 -0.716412 1.449198 -1.966874 7 1 0 -3.595408 0.000384 0.269265 8 8 0 -1.992630 1.166939 -0.368346 9 8 0 -1.992869 -1.166801 -0.367791 10 6 0 1.548600 1.421010 0.624360 11 6 0 2.351383 0.771064 -0.462936 12 6 0 2.351317 -0.771992 -0.462260 13 6 0 1.548020 -1.420918 0.625264 14 6 0 0.872422 -0.730452 1.555604 15 6 0 0.872777 0.731412 1.555180 16 1 0 1.552290 2.509661 0.606755 17 1 0 1.978960 1.136095 -1.442726 18 1 0 1.979323 -1.137840 -1.441904 19 1 0 1.551185 -2.509581 0.608291 20 1 0 0.298754 -1.224567 2.336558 21 1 0 0.299440 1.226257 2.335915 22 1 0 3.398749 1.134035 -0.388846 23 1 0 3.398619 -1.134995 -0.387362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288855 0.000000 3 C 2.288855 1.345457 0.000000 4 H 1.098381 2.972371 2.972370 0.000000 5 H 3.259520 1.067310 2.244995 3.871175 0.000000 6 H 3.259520 2.244996 1.067311 3.871176 2.899276 7 H 1.096779 3.014267 3.014267 1.869179 3.922756 8 O 1.458426 2.260457 1.403467 2.083539 3.321122 9 O 1.458426 1.403468 2.260457 2.083540 2.064873 10 C 4.300901 3.984848 3.472039 3.960003 4.481700 11 C 4.979197 3.922493 3.648291 4.846950 4.075090 12 C 4.979258 3.648462 3.922700 4.846940 3.483434 13 C 4.300575 3.471900 3.984659 3.959622 3.441714 14 C 3.658321 3.591830 3.855835 3.042953 3.930158 15 C 3.658583 3.856063 3.591892 3.043265 4.436814 16 H 4.774577 4.644647 3.849585 4.473536 5.239070 17 H 4.955173 3.635756 3.187476 5.055223 3.772119 18 H 4.955739 3.188142 3.636550 5.055671 2.764219 19 H 4.773987 3.849247 4.644310 4.472885 3.590788 20 H 3.648352 4.049934 4.438295 2.845219 4.426688 21 H 3.648901 4.438703 4.050138 2.845878 5.167528 22 H 6.052388 5.019185 4.705245 5.855633 5.109066 23 H 6.052370 4.705544 5.019464 5.855444 4.419028 6 7 8 9 10 6 H 0.000000 7 H 3.922754 0.000000 8 O 2.064872 2.082377 0.000000 9 O 3.321123 2.082377 2.333740 0.000000 10 C 3.441739 5.348373 3.686506 4.497013 0.000000 11 C 3.483254 6.041059 4.363039 4.757825 1.499701 12 C 4.075354 6.041129 4.757957 4.363113 2.575724 13 C 4.481561 5.348055 4.496717 3.686276 2.841928 14 C 4.436566 4.706411 3.938299 3.478469 2.439922 15 C 3.930089 4.706661 3.478533 3.938649 1.341159 16 H 3.590982 5.736651 3.914101 5.199449 1.088800 17 H 2.763655 5.940903 4.114459 4.715319 2.130548 18 H 3.772976 5.941489 4.716031 4.114957 3.317030 19 H 5.238836 5.736051 5.198966 3.913581 3.930624 20 H 5.167118 4.575883 4.276242 3.545191 3.390105 21 H 4.426698 4.576424 3.545438 4.276849 2.127851 22 H 4.418603 7.115934 5.391519 5.862068 2.128848 23 H 5.109441 7.115944 5.862152 5.391617 3.313504 11 12 13 14 15 11 C 0.000000 12 C 1.543056 0.000000 13 C 2.575725 1.499700 0.000000 14 C 2.918284 2.502125 1.341159 0.000000 15 C 2.502127 2.918281 2.439922 1.461864 0.000000 16 H 2.192146 3.542666 3.930625 3.443961 2.126833 17 H 1.109926 2.177328 3.316716 3.701136 3.221001 18 H 2.177321 1.109922 2.130573 3.221219 3.701494 19 H 3.542665 2.192147 1.088800 2.126833 3.443961 20 H 4.004123 3.500175 2.127850 1.087720 2.183096 21 H 3.500177 4.004121 3.390105 2.183095 1.087720 22 H 1.110952 2.176107 3.313820 3.693173 3.212768 23 H 2.176115 1.110955 2.128821 3.212544 3.692806 16 17 18 19 20 16 H 0.000000 17 H 2.503818 0.000000 18 H 4.205190 2.273936 0.000000 19 H 5.019242 4.204833 2.503652 0.000000 20 H 4.302096 4.762227 4.136256 2.491335 0.000000 21 H 2.491336 4.136067 4.762655 4.302097 2.450825 22 H 2.508581 1.768183 2.878389 4.205201 4.754030 23 H 4.204844 2.878728 1.768182 2.508750 4.127581 21 22 23 21 H 0.000000 22 H 4.127777 0.000000 23 H 4.753594 2.269030 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): 1.7412903 0.7782947 0.7549773 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 361.2235875510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561420448585E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077570 0.000000023 -0.000024711 2 6 -0.000194545 -0.000000197 -0.000100365 3 6 -0.000194652 0.000000267 -0.000100434 4 1 -0.000003874 0.000000007 -0.000011430 5 1 -0.000021177 0.000001347 -0.000008886 6 1 -0.000021200 -0.000001354 -0.000008887 7 1 0.000000378 -0.000000003 0.000004513 8 8 -0.000169604 -0.000004453 -0.000077802 9 8 -0.000169374 0.000004511 -0.000077690 10 6 0.000132123 0.000000224 0.000063604 11 6 0.000113984 0.000000334 0.000050750 12 6 0.000115219 -0.000000263 0.000051661 13 6 0.000131593 -0.000000274 0.000063300 14 6 0.000137244 -0.000000064 0.000068332 15 6 0.000137839 0.000000011 0.000068774 16 1 0.000011516 -0.000000089 0.000005661 17 1 0.000008763 -0.000000270 0.000005339 18 1 0.000009113 0.000000090 0.000005234 19 1 0.000011400 0.000000068 0.000005583 20 1 0.000012240 -0.000000020 0.000006038 21 1 0.000012389 0.000000001 0.000006118 22 1 0.000008966 -0.000000004 0.000002469 23 1 0.000009229 0.000000107 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194652 RMS 0.000065497 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 = 0.011360575 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.34452 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506845 0.000292 0.342441 2 6 0 -1.188148 -0.672988 -1.403002 3 6 0 -1.188022 0.672476 -1.403328 4 1 0 -2.075268 0.000496 1.352502 5 1 0 -0.733079 -1.450052 -1.975949 6 1 0 -0.732818 1.449178 -1.976659 7 1 0 -3.601435 0.000379 0.273236 8 8 0 -2.001828 1.166938 -0.372368 9 8 0 -2.002051 -1.166796 -0.371805 10 6 0 1.558043 1.421003 0.628929 11 6 0 2.359637 0.771061 -0.459230 12 6 0 2.359700 -0.771991 -0.458460 13 6 0 1.557411 -1.420915 0.629792 14 6 0 0.882161 -0.730453 1.560380 15 6 0 0.882579 0.731406 1.560002 16 1 0 1.562131 2.509661 0.611591 17 1 0 1.985733 1.135934 -1.438545 18 1 0 1.986576 -1.137858 -1.437696 19 1 0 1.560884 -2.509584 0.613019 20 1 0 0.309020 -1.224516 2.341748 21 1 0 0.309874 1.226198 2.341231 22 1 0 3.407033 1.134185 -0.386590 23 1 0 3.407072 -1.134970 -0.384659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288851 0.000000 3 C 2.288850 1.345464 0.000000 4 H 1.098400 2.972097 2.972097 0.000000 5 H 3.259551 1.067326 2.244993 3.870936 0.000000 6 H 3.259550 2.244994 1.067326 3.870938 2.899230 7 H 1.096775 3.014490 3.014489 1.869224 3.923015 8 O 1.458443 2.260444 1.403442 2.083544 3.321119 9 O 1.458444 1.403443 2.260444 2.083546 2.064898 10 C 4.315531 4.006882 3.497318 3.967663 4.503064 11 C 4.991934 3.944966 3.672454 4.852270 4.098618 12 C 4.992107 3.672763 3.945326 4.852346 3.511100 13 C 4.315157 3.497104 4.006653 3.967250 3.469450 14 C 3.674606 3.615399 3.877813 3.053504 3.953789 15 C 3.674939 3.878096 3.615548 3.053874 4.457809 16 H 4.788104 4.663890 3.872788 4.480573 5.257631 17 H 4.964358 3.653352 3.207608 5.056767 3.790523 18 H 4.965391 3.208766 3.654663 5.057631 2.789930 19 H 4.787391 3.872287 4.663437 4.479837 3.617683 20 H 3.664216 4.070485 4.457052 2.857288 4.447398 21 H 3.664958 4.457606 4.070875 2.858118 5.185375 22 H 6.065572 5.041296 4.728791 5.862194 5.132726 23 H 6.065634 4.729324 5.041770 5.862002 4.446610 6 7 8 9 10 6 H 0.000000 7 H 3.923010 0.000000 8 O 2.064896 2.082404 0.000000 9 O 3.321119 2.082404 2.333734 0.000000 10 C 3.469571 5.363292 3.706727 4.513584 0.000000 11 C 3.510799 6.055149 4.380255 4.773600 1.499688 12 C 4.099047 6.055334 4.773865 4.380440 2.575712 13 C 4.502906 5.362919 4.513257 3.706419 2.841918 14 C 4.457532 4.721598 3.956387 3.498916 2.439913 15 C 3.953818 4.721922 3.499078 3.956784 1.341154 16 H 3.618073 5.750947 3.933559 5.214096 1.088803 17 H 2.788943 5.952825 4.127752 4.726830 2.130406 18 H 3.791878 5.953884 4.728041 4.128693 3.316978 19 H 5.257309 5.750209 5.213513 3.932870 3.930620 20 H 5.184853 4.590291 4.292493 3.564794 3.390071 21 H 4.447595 4.591032 3.565263 4.293248 2.127875 22 H 4.445887 7.130183 5.408979 5.878174 2.128922 23 H 5.133320 7.130289 5.878361 5.409233 3.313498 11 12 13 14 15 11 C 0.000000 12 C 1.543053 0.000000 13 C 2.575713 1.499688 0.000000 14 C 2.918270 2.502111 1.341154 0.000000 15 C 2.502114 2.918267 2.439913 1.461859 0.000000 16 H 2.192122 3.542650 3.930621 3.443965 2.126844 17 H 1.109953 2.177292 3.316467 3.700651 3.220540 18 H 2.177278 1.109947 2.130448 3.220895 3.701236 19 H 3.542648 2.192123 1.088804 2.126844 3.443965 20 H 4.004102 3.500177 2.127874 1.087716 2.183054 21 H 3.500179 4.004100 3.390071 2.183053 1.087717 22 H 1.110935 2.176139 3.314012 3.693581 3.213148 23 H 2.176152 1.110940 2.128878 3.212785 3.692985 16 17 18 19 20 16 H 0.000000 17 H 2.503921 0.000000 18 H 4.205249 2.273792 0.000000 19 H 5.019245 4.204666 2.503653 0.000000 20 H 4.302070 4.761692 4.135928 2.491399 0.000000 21 H 2.491401 4.135621 4.762391 4.302070 2.450714 22 H 2.508378 1.768251 2.878316 4.205299 4.754470 23 H 4.204718 2.878869 1.768249 2.508652 4.127862 21 22 23 21 H 0.000000 22 H 4.128179 0.000000 23 H 4.753759 2.269156 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): 1.7388638 0.7714078 0.7489467 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 360.7347374406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561791700661E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.33D-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 -0.000060273 0.000000039 -0.000019684 2 6 -0.000162543 -0.000000218 -0.000081949 3 6 -0.000162690 0.000000310 -0.000082060 4 1 -0.000003460 0.000000010 -0.000010778 5 1 -0.000018262 0.000001497 -0.000006764 6 1 -0.000018293 -0.000001515 -0.000006761 7 1 0.000002111 -0.000000001 0.000003893 8 8 -0.000136221 -0.000004729 -0.000063306 9 8 -0.000135876 0.000004813 -0.000063132 10 6 0.000107683 0.000000244 0.000051663 11 6 0.000094432 0.000000284 0.000042286 12 6 0.000096515 -0.000000146 0.000043819 13 6 0.000106727 -0.000000316 0.000051118 14 6 0.000110123 -0.000000058 0.000054351 15 6 0.000111162 -0.000000016 0.000055126 16 1 0.000009372 -0.000000078 0.000004599 17 1 0.000007484 -0.000000286 0.000004399 18 1 0.000008077 -0.000000018 0.000004213 19 1 0.000009169 0.000000042 0.000004462 20 1 0.000009650 -0.000000047 0.000004705 21 1 0.000009906 0.000000017 0.000004842 22 1 0.000007379 0.000000039 0.000002173 23 1 0.000007828 0.000000136 0.000002784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162690 RMS 0.000053535 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 = 0.014319642 at pt 385 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 11.60238 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365159 0.000248 0.323535 2 6 0 -0.571800 -0.706917 -0.948272 3 6 0 -0.571755 0.706432 -0.948750 4 1 0 -2.199518 0.000505 1.408843 5 1 0 -0.272071 -1.407952 -1.706145 6 1 0 -0.271617 1.407096 -1.706774 7 1 0 -3.410726 0.000296 -0.009129 8 8 0 -1.711041 1.163865 -0.249007 9 8 0 -1.711310 -1.163795 -0.248423 10 6 0 1.016248 1.352814 0.273783 11 6 0 2.119757 0.770933 -0.578449 12 6 0 2.119404 -0.771846 -0.577955 13 6 0 1.015473 -1.352687 0.274471 14 6 0 0.636448 -0.697838 1.451768 15 6 0 0.636808 0.698843 1.451345 16 1 0 0.872906 2.429028 0.183963 17 1 0 2.060473 1.155795 -1.613619 18 1 0 2.060074 -1.157374 -1.612874 19 1 0 0.871594 -2.428894 0.185284 20 1 0 0.186412 -1.251102 2.270816 21 1 0 0.186980 1.252793 2.270055 22 1 0 3.091074 1.137226 -0.183588 23 1 0 3.090508 -1.138307 -0.182737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309483 0.000000 3 C 2.309481 1.413349 0.000000 4 H 1.097876 2.950577 2.950626 0.000000 5 H 3.237845 1.075015 2.265850 3.924532 0.000000 6 H 3.237945 2.265941 1.074995 3.924585 2.815048 7 H 1.097213 3.072726 3.072665 1.864852 3.835907 8 O 1.452474 2.299276 1.413102 2.083383 3.287572 9 O 1.452463 1.413156 2.299302 2.083380 2.063002 10 C 3.642228 2.873640 2.105742 3.668549 3.633415 11 C 4.639181 3.092780 2.717631 4.816537 3.426379 12 C 4.638978 2.717339 3.092754 4.816324 2.719668 13 C 3.641636 2.105126 2.873244 3.667982 2.362977 14 C 3.281750 2.687032 3.032197 2.920998 3.361857 15 C 3.282041 3.032335 2.687217 2.921340 3.903125 16 H 4.050125 3.633632 2.517423 4.103394 4.427854 17 H 4.967300 3.292604 2.751836 5.349533 3.467293 18 H 4.967137 2.751612 3.292621 5.349354 2.347421 19 H 4.049248 2.516653 3.633120 4.102536 2.434707 20 H 3.445039 3.351649 3.843483 2.828812 4.006373 21 H 3.445464 3.843676 3.351849 2.829361 4.806293 22 H 5.596460 4.171601 3.766613 5.640774 4.484066 23 H 5.596152 3.766250 4.171572 5.640425 3.701407 6 7 8 9 10 6 H 0.000000 7 H 3.836025 0.000000 8 O 2.063053 2.073732 0.000000 9 O 3.287702 2.073737 2.327660 0.000000 10 C 2.363080 4.637612 2.783364 3.747744 0.000000 11 C 2.719649 5.612864 3.864963 4.304551 1.510833 12 C 3.426223 5.612674 4.304357 3.864788 2.540982 13 C 3.632951 4.637050 3.747125 2.782884 2.705501 14 C 3.902783 4.359041 3.445182 2.935938 2.395218 15 C 3.361632 4.359298 2.935955 3.445618 1.399394 16 H 2.434987 4.928034 2.909446 4.446740 1.089427 17 H 2.347440 5.817524 4.010804 4.633638 2.165989 18 H 3.467291 5.817375 4.633529 4.010624 3.309092 19 H 4.427374 4.927173 4.445957 2.908603 3.785508 20 H 4.805937 4.438868 3.972644 3.155240 3.384841 21 H 4.006156 4.439247 3.155323 3.973176 2.163976 22 H 3.701434 6.602760 4.802634 5.325579 2.135548 23 H 4.483933 6.602470 5.325341 4.802335 3.273629 11 12 13 14 15 11 C 0.000000 12 C 1.542779 0.000000 13 C 2.541000 1.510851 0.000000 14 C 2.911919 2.514838 1.399470 0.000000 15 C 2.514836 2.911885 2.395245 1.396681 0.000000 16 H 2.210246 3.518504 3.785484 3.382386 2.157670 17 H 1.105988 2.189034 3.308986 3.854919 3.410225 18 H 2.189056 1.105988 2.165966 3.410266 3.854954 19 H 3.518536 2.210288 1.089439 2.157737 3.382421 20 H 3.993089 3.475866 2.164037 1.086036 2.162562 21 H 3.475887 3.993067 3.384861 2.162540 1.086044 22 H 1.110650 2.178124 3.273776 3.473764 2.981377 23 H 2.178106 1.110646 2.135596 2.981280 3.473613 16 17 18 19 20 16 H 0.000000 17 H 2.502547 0.000000 18 H 4.183332 2.313168 0.000000 19 H 4.857922 4.183238 2.502523 0.000000 20 H 4.285976 4.939038 4.313055 2.491207 0.000000 21 H 2.491145 4.313039 4.939081 4.285999 2.503896 22 H 2.593090 1.762802 2.893270 4.216559 4.490576 23 H 4.216409 2.893320 1.762796 2.593190 3.803475 21 22 23 21 H 0.000000 22 H 3.803614 0.000000 23 H 4.490437 2.275534 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): 1.9575274 1.0845261 0.9968864 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 382.3074733548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= -0.012768 0.000001 -0.007456 Rot= 0.999999 -0.000003 0.001652 0.000001 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737964916789E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.68D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.58D-06 Max=7.61D-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=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660902 -0.000005548 -0.000331124 2 6 0.010745998 -0.007428094 0.009156373 3 6 0.010740561 0.007429063 0.009157148 4 1 0.000008387 0.000001572 -0.000017089 5 1 -0.001159608 0.000723914 -0.000923580 6 1 -0.001165647 -0.000725377 -0.000921375 7 1 0.000062532 -0.000000858 -0.000044417 8 8 -0.000035752 -0.000473655 -0.000693285 9 8 -0.000039299 0.000487156 -0.000688256 10 6 -0.010161566 -0.002767755 -0.011347346 11 6 0.000700459 0.000113203 0.000141820 12 6 0.000703562 -0.000118992 0.000141040 13 6 -0.010185103 0.002785917 -0.011328586 14 6 -0.001375571 0.005121713 0.003320847 15 6 -0.001390383 -0.005142694 0.003353754 16 1 -0.000010024 -0.000070634 0.000069515 17 1 0.000224233 -0.000027850 -0.000023601 18 1 0.000227499 0.000031428 -0.000025720 19 1 0.000000984 0.000069745 0.000079351 20 1 0.000810949 -0.000161939 0.000283499 21 1 0.000811146 0.000162288 0.000286056 22 1 -0.000086103 0.000048015 0.000176137 23 1 -0.000088154 -0.000050618 0.000178837 ------------------------------------------------------------------- Cartesian Forces: Max 0.011347346 RMS 0.003951537 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 = 0.000021220 at pt 39 Maximum DWI gradient std dev = 0.029736827 at pt 27 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.25785 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364358 0.000245 0.323145 2 6 0 -0.559359 -0.715128 -0.937440 3 6 0 -0.559320 0.714643 -0.937918 4 1 0 -2.199407 0.000518 1.408596 5 1 0 -0.287552 -1.400238 -1.721762 6 1 0 -0.287146 1.399381 -1.722398 7 1 0 -3.409913 0.000288 -0.009751 8 8 0 -1.711118 1.163462 -0.249607 9 8 0 -1.711388 -1.163383 -0.249021 10 6 0 1.004323 1.349509 0.260711 11 6 0 2.120630 0.771064 -0.578264 12 6 0 2.120278 -0.771981 -0.577770 13 6 0 1.003536 -1.349377 0.261400 14 6 0 0.634901 -0.691967 1.455520 15 6 0 0.635252 0.692963 1.455114 16 1 0 0.873106 2.428561 0.185104 17 1 0 2.063591 1.155297 -1.614138 18 1 0 2.063220 -1.156853 -1.613405 19 1 0 0.871905 -2.428446 0.186519 20 1 0 0.197573 -1.253823 2.275383 21 1 0 0.198147 1.255503 2.274639 22 1 0 3.090072 1.137940 -0.181273 23 1 0 3.089487 -1.139043 -0.180394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314920 0.000000 3 C 2.314910 1.429771 0.000000 4 H 1.097913 2.950558 2.950592 0.000000 5 H 3.233592 1.076297 2.271781 3.926378 0.000000 6 H 3.233672 2.271873 1.076268 3.926408 2.799619 7 H 1.097272 3.081896 3.081831 1.864681 3.826433 8 O 1.451840 2.308412 1.414868 2.083387 3.281210 9 O 1.451816 1.414930 2.308424 2.083392 2.062129 10 C 3.629384 2.853663 2.069963 3.660779 3.627706 11 C 4.639161 3.085468 2.704564 4.817061 3.438238 12 C 4.638959 2.704265 3.085450 4.816854 2.738808 13 C 3.628774 2.069330 2.853254 3.660207 2.366944 14 C 3.279785 2.674519 3.022129 2.918055 3.383443 15 C 3.280072 3.022272 2.674710 2.918379 3.914792 16 H 4.049315 3.632471 2.500107 4.102763 4.432039 17 H 4.969300 3.291850 2.744286 5.351970 3.474222 18 H 4.969159 2.744078 3.291883 5.351821 2.365820 19 H 4.048531 2.499452 3.632048 4.101987 2.458270 20 H 3.456503 3.344454 3.843573 2.840811 4.029138 21 H 3.456940 3.843781 3.344668 2.841352 4.822870 22 H 5.594604 4.162210 3.750967 5.639149 4.497088 23 H 5.594279 3.750587 4.162185 5.638785 3.721348 6 7 8 9 10 6 H 0.000000 7 H 3.826524 0.000000 8 O 2.062151 2.072778 0.000000 9 O 3.281320 2.072767 2.326845 0.000000 10 C 2.367087 4.623746 2.769235 3.734908 0.000000 11 C 2.738834 5.612861 3.865784 4.305212 1.511495 12 C 3.438121 5.612669 4.305024 3.865610 2.539513 13 C 3.627255 4.623164 3.734278 2.768742 2.698886 14 C 3.914469 4.357380 3.442947 2.938157 2.394090 15 C 3.383256 4.357636 2.938179 3.443372 1.412043 16 H 2.458447 4.927345 2.909925 4.446362 1.089627 17 H 2.365854 5.819566 4.013781 4.635762 2.162134 18 H 3.474253 5.819438 4.635670 4.013633 3.303849 19 H 4.431662 4.926585 4.445674 2.909207 3.781003 20 H 4.822520 4.450684 3.982706 3.166217 3.389261 21 H 4.028959 4.451078 3.166320 3.983238 2.171327 22 H 3.721427 6.601021 4.801745 5.324913 2.142536 23 H 4.497002 6.600712 5.324672 4.801428 3.276488 11 12 13 14 15 11 C 0.000000 12 C 1.543045 0.000000 13 C 2.539528 1.511524 0.000000 14 C 2.912752 2.519328 1.412091 0.000000 15 C 2.519339 2.912727 2.394105 1.384930 0.000000 16 H 2.210507 3.518648 3.780958 3.377631 2.163747 17 H 1.106311 2.188989 3.303747 3.856985 3.416754 18 H 2.188990 1.106310 2.162149 3.416798 3.857035 19 H 3.518675 2.210531 1.089644 2.163768 3.377652 20 H 3.992695 3.474111 2.171367 1.085870 2.157401 21 H 3.474143 3.992682 3.389274 2.157394 1.085879 22 H 1.109963 2.178419 3.276635 3.472105 2.983607 23 H 2.178415 1.109959 2.142572 2.983468 3.471945 16 17 18 19 20 16 H 0.000000 17 H 2.505140 0.000000 18 H 4.184041 2.312150 0.000000 19 H 4.857007 4.183981 2.505176 0.000000 20 H 4.287839 4.941078 4.314245 2.489541 0.000000 21 H 2.489536 4.314221 4.941137 4.287852 2.509326 22 H 2.591307 1.762688 2.893355 4.215999 4.485782 23 H 4.215890 2.893455 1.762686 2.591304 3.795679 21 22 23 21 H 0.000000 22 H 3.795860 0.000000 23 H 4.485631 2.276983 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): 1.9605051 1.0871383 0.9990667 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 382.4211943984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= -0.000033 0.000000 -0.000185 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112261942111E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-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=9.64D-08 Max=9.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-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 0.001489992 -0.000001205 -0.000695389 2 6 0.021948162 -0.014063259 0.018861887 3 6 0.021940860 0.014067456 0.018849988 4 1 0.000018713 0.000000585 -0.000032862 5 1 -0.002291682 0.001355470 -0.001994285 6 1 -0.002294441 -0.001355926 -0.001995367 7 1 0.000130527 -0.000000401 -0.000097142 8 8 -0.000064534 -0.000986426 -0.001421194 9 8 -0.000064345 0.000992494 -0.001419369 10 6 -0.021231758 -0.005921305 -0.022636282 11 6 0.001440264 0.000198462 0.000266599 12 6 0.001440262 -0.000201488 0.000266628 13 6 -0.021240409 0.005917319 -0.022648140 14 6 -0.002617176 0.009000138 0.006249130 15 6 -0.002622879 -0.008999973 0.006260274 16 1 0.000004605 -0.000134629 0.000152092 17 1 0.000490727 -0.000086786 -0.000078808 18 1 0.000492134 0.000087134 -0.000079082 19 1 0.000010909 0.000134184 0.000156825 20 1 0.001698458 -0.000394190 0.000636982 21 1 0.001698793 0.000392918 0.000637651 22 1 -0.000188053 0.000129687 0.000379165 23 1 -0.000189127 -0.000130259 0.000380699 ------------------------------------------------------------------- Cartesian Forces: Max 0.022648140 RMS 0.007953080 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 = 0.000013136 at pt 13 Maximum DWI gradient std dev = 0.010877263 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.51566 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363464 0.000244 0.322743 2 6 0 -0.546733 -0.723096 -0.926513 3 6 0 -0.546697 0.722614 -0.926998 4 1 0 -2.199271 0.000521 1.408367 5 1 0 -0.302745 -1.391631 -1.736108 6 1 0 -0.302356 1.390771 -1.736754 7 1 0 -3.408995 0.000286 -0.010442 8 8 0 -1.711131 1.163026 -0.250217 9 8 0 -1.711401 -1.162944 -0.249630 10 6 0 0.992019 1.346099 0.247695 11 6 0 2.121431 0.771167 -0.578106 12 6 0 2.121079 -0.772086 -0.577613 13 6 0 0.991227 -1.345970 0.248377 14 6 0 0.633420 -0.686942 1.459060 15 6 0 0.633767 0.687939 1.458660 16 1 0 0.873162 2.427866 0.186081 17 1 0 2.067015 1.154667 -1.614710 18 1 0 2.066652 -1.156222 -1.613978 19 1 0 0.871996 -2.427758 0.187522 20 1 0 0.209333 -1.256766 2.280016 21 1 0 0.209909 1.258438 2.279275 22 1 0 3.088700 1.138909 -0.178569 23 1 0 3.088109 -1.140014 -0.177682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320425 0.000000 3 C 2.320412 1.445711 0.000000 4 H 1.097970 2.950621 2.950652 0.000000 5 H 3.228428 1.077921 2.276885 3.927164 0.000000 6 H 3.228507 2.276982 1.077888 3.927196 2.782402 7 H 1.097337 3.091118 3.091048 1.864524 3.816299 8 O 1.451166 2.317467 1.417004 2.083410 3.273789 9 O 1.451139 1.417070 2.317475 2.083416 2.060637 10 C 3.616106 2.833389 2.033786 3.652680 3.620367 11 C 4.638980 3.077875 2.691281 4.817514 3.448956 12 C 4.638778 2.690977 3.077861 4.817309 2.756968 13 C 3.615491 2.033141 2.832977 3.652108 2.369521 14 C 3.277919 2.661771 3.012108 2.915358 3.403247 15 C 3.278205 3.012250 2.661966 2.915678 3.925329 16 H 4.048181 3.630776 2.482505 4.101930 4.434651 17 H 4.971475 3.291093 2.736990 5.354647 3.480537 18 H 4.971340 2.736784 3.291134 5.354505 2.384193 19 H 4.047428 2.481881 3.630384 4.101180 2.480711 20 H 3.468469 3.337404 3.843756 2.853405 4.050884 21 H 3.468907 3.843964 3.337625 2.853942 4.838283 22 H 5.592313 4.152452 3.734911 5.637103 4.509042 23 H 5.591982 3.734521 4.152430 5.636733 3.740307 6 7 8 9 10 6 H 0.000000 7 H 3.816387 0.000000 8 O 2.060657 2.071762 0.000000 9 O 3.273898 2.071748 2.325970 0.000000 10 C 2.369692 4.609422 2.754714 3.721708 0.000000 11 C 2.757012 5.612675 3.866471 4.305727 1.512636 12 C 3.448854 5.612483 4.305541 3.866296 2.538231 13 C 3.619924 4.608834 3.721074 2.754216 2.692070 14 C 3.925021 4.355782 3.441065 2.940133 2.393587 15 C 3.403082 4.356036 2.940156 3.441487 1.424063 16 H 2.480867 4.926321 2.910111 4.445642 1.090020 17 H 2.384231 5.821766 4.017001 4.638016 2.158892 18 H 3.480581 5.821644 4.637930 4.016861 3.298830 19 H 4.434309 4.925593 4.444984 2.909431 3.776245 20 H 4.837945 4.463034 3.993201 3.177598 3.393794 21 H 4.050730 4.463431 3.177708 3.993731 2.178692 22 H 3.740405 6.598846 4.800427 5.323960 2.149582 23 H 4.508972 6.598531 5.323717 4.800104 3.279528 11 12 13 14 15 11 C 0.000000 12 C 1.543253 0.000000 13 C 2.538248 1.512669 0.000000 14 C 2.913813 2.523572 1.424113 0.000000 15 C 2.523586 2.913790 2.393605 1.374881 0.000000 16 H 2.210613 3.518553 3.776197 3.373423 2.168897 17 H 1.106608 2.188805 3.298727 3.859376 3.423103 18 H 2.188803 1.106606 2.158913 3.423148 3.859429 19 H 3.518578 2.210631 1.090039 2.168909 3.373442 20 H 3.992179 3.472136 2.178731 1.085595 2.153288 21 H 3.472172 3.992168 3.393810 2.153280 1.085603 22 H 1.109267 2.178859 3.279680 3.470442 2.985061 23 H 2.178857 1.109262 2.149618 2.984912 3.470277 16 17 18 19 20 16 H 0.000000 17 H 2.507822 0.000000 18 H 4.184534 2.310889 0.000000 19 H 4.855624 4.184480 2.507869 0.000000 20 H 4.289726 4.943165 4.315429 2.487744 0.000000 21 H 2.487755 4.315406 4.943227 4.289735 2.515205 22 H 2.589014 1.762552 2.893546 4.215319 4.480475 23 H 4.215221 2.893656 1.762551 2.588980 3.786986 21 22 23 21 H 0.000000 22 H 3.787179 0.000000 23 H 4.480318 2.278923 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): 1.9635252 1.0898538 1.0012848 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 382.5471335041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173601585937E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.34D-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=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.68D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=9.67D-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 0.002323635 -0.000000520 -0.001012508 2 6 0.030762432 -0.018589374 0.026434002 3 6 0.030756868 0.018596987 0.026417369 4 1 0.000030999 0.000000426 -0.000045418 5 1 -0.003040986 0.001941297 -0.002583091 6 1 -0.003043952 -0.001941892 -0.002585205 7 1 0.000198490 -0.000000309 -0.000147378 8 8 0.000137417 -0.001444808 -0.001985187 9 8 0.000138646 0.001449372 -0.001983710 10 6 -0.030349071 -0.008590714 -0.031020917 11 6 0.001784955 0.000213644 0.000293767 12 6 0.001784552 -0.000216459 0.000293933 13 6 -0.030354980 0.008582296 -0.031037276 14 6 -0.003411874 0.010462390 0.007910039 15 6 -0.003416422 -0.010459674 0.007921418 16 1 -0.000029864 -0.000206526 0.000165528 17 1 0.000748089 -0.000141194 -0.000124965 18 1 0.000749318 0.000140971 -0.000125080 19 1 -0.000024104 0.000205601 0.000169489 20 1 0.002467492 -0.000606719 0.000909218 21 1 0.002467910 0.000605248 0.000909828 22 1 -0.000339279 0.000227661 0.000612376 23 1 -0.000340273 -0.000227702 0.000613769 ------------------------------------------------------------------- Cartesian Forces: Max 0.031037276 RMS 0.010997389 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 = 0.000017663 at pt 28 Maximum DWI gradient std dev = 0.006627647 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.77347 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362438 0.000244 0.322311 2 6 0 -0.533867 -0.730613 -0.915399 3 6 0 -0.533833 0.730134 -0.915890 4 1 0 -2.199099 0.000523 1.408136 5 1 0 -0.317219 -1.382216 -1.748816 6 1 0 -0.316844 1.381353 -1.749473 7 1 0 -3.407950 0.000284 -0.011205 8 8 0 -1.711036 1.162558 -0.250838 9 8 0 -1.711306 -1.162476 -0.250251 10 6 0 0.979198 1.342446 0.234832 11 6 0 2.122104 0.771239 -0.578002 12 6 0 2.121752 -0.772159 -0.577509 13 6 0 0.978405 -1.342320 0.235508 14 6 0 0.632046 -0.682892 1.462196 15 6 0 0.632392 0.683889 1.461800 16 1 0 0.872820 2.426852 0.186684 17 1 0 2.070908 1.153946 -1.615342 18 1 0 2.070549 -1.155503 -1.614610 19 1 0 0.871679 -2.426748 0.188142 20 1 0 0.221797 -1.259959 2.284647 21 1 0 0.222376 1.261624 2.283909 22 1 0 3.086777 1.140164 -0.175245 23 1 0 3.086181 -1.141268 -0.174352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325887 0.000000 3 C 2.325872 1.460747 0.000000 4 H 1.098042 2.950656 2.950685 0.000000 5 H 3.222372 1.079865 2.280945 3.926803 0.000000 6 H 3.222454 2.281047 1.079829 3.926840 2.763569 7 H 1.097419 3.100344 3.100272 1.864364 3.805682 8 O 1.450448 2.326255 1.419540 2.083441 3.265355 9 O 1.450420 1.419608 2.326261 2.083448 2.058509 10 C 3.602178 2.812466 1.997085 3.644032 3.611002 11 C 4.638547 3.069785 2.677659 4.817836 3.458102 12 C 4.638345 2.677351 3.069774 4.817631 2.773573 13 C 3.601561 1.996431 2.812054 3.643462 2.370184 14 C 3.276118 2.648506 3.001867 2.912964 3.420636 15 C 3.276403 3.002008 2.648703 2.913282 3.934286 16 H 4.046444 3.628076 2.464385 4.100695 4.435240 17 H 4.973940 3.290339 2.730114 5.357682 3.486127 18 H 4.973811 2.729911 3.290386 5.357545 2.402259 19 H 4.045714 2.463785 3.627706 4.099964 2.501266 20 H 3.480970 3.330395 3.843811 2.866675 4.071156 21 H 3.481409 3.844019 3.330623 2.867210 4.852208 22 H 5.589358 4.142064 3.718264 5.634391 4.519481 23 H 5.589023 3.717867 4.142043 5.634016 3.757676 6 7 8 9 10 6 H 0.000000 7 H 3.805767 0.000000 8 O 2.058531 2.070706 0.000000 9 O 3.265464 2.070690 2.325034 0.000000 10 C 2.370380 4.594453 2.739634 3.707930 0.000000 11 C 2.773634 5.612231 3.866928 4.306008 1.514335 12 C 3.458014 5.612038 4.305823 3.866752 2.537101 13 C 3.610569 4.593862 3.707296 2.739132 2.684767 14 C 3.933994 4.354218 3.439507 2.941729 2.393518 15 C 3.420494 4.354472 2.941753 3.439928 1.435069 16 H 2.501414 4.924671 2.909669 4.444310 1.090674 17 H 2.402303 5.824266 4.020578 4.640519 2.156503 18 H 3.486183 5.824149 4.640439 4.020441 3.294121 19 H 4.434926 4.923967 4.443674 2.909017 3.771016 20 H 4.851885 4.475961 4.004138 3.189373 3.398222 21 H 4.071028 4.476360 3.189489 4.004666 2.185871 22 H 3.757791 6.596038 4.798461 5.322534 2.156611 23 H 4.519424 6.595719 5.322289 4.798134 3.282628 11 12 13 14 15 11 C 0.000000 12 C 1.543399 0.000000 13 C 2.537121 1.514372 0.000000 14 C 2.914992 2.527367 1.435122 0.000000 15 C 2.527383 2.914970 2.393542 1.366781 0.000000 16 H 2.210545 3.518166 3.770967 3.369778 2.172934 17 H 1.106869 2.188507 3.294017 3.862063 3.429152 18 H 2.188504 1.106867 2.156529 3.429197 3.862119 19 H 3.518190 2.210558 1.090696 2.172941 3.369796 20 H 3.991453 3.469829 2.185912 1.085236 2.150398 21 H 3.469868 3.991443 3.398243 2.150391 1.085244 22 H 1.108563 2.179465 3.282785 3.468494 2.985315 23 H 2.179464 1.108558 2.156648 2.985160 3.468324 16 17 18 19 20 16 H 0.000000 17 H 2.510578 0.000000 18 H 4.184792 2.309449 0.000000 19 H 4.853600 4.184742 2.510631 0.000000 20 H 4.291602 4.945307 4.316596 2.485775 0.000000 21 H 2.485797 4.316576 4.945372 4.291610 2.521583 22 H 2.586149 1.762401 2.893886 4.214447 4.474345 23 H 4.214356 2.894000 1.762400 2.586094 3.776964 21 22 23 21 H 0.000000 22 H 3.777167 0.000000 23 H 4.474183 2.281432 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): 1.9668357 1.0927684 1.0036090 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 382.6966126475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250835528815E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.61D-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=5.30D-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 0.003111846 -0.000000053 -0.001273321 2 6 0.036754375 -0.020594990 0.031608921 3 6 0.036753386 0.020606355 0.031591932 4 1 0.000045397 0.000000340 -0.000055527 5 1 -0.003347804 0.002416724 -0.002669329 6 1 -0.003351382 -0.002417695 -0.002672011 7 1 0.000263800 -0.000000267 -0.000190441 8 8 0.000613585 -0.001815049 -0.002366823 9 8 0.000615857 0.001818841 -0.002365643 10 6 -0.037053372 -0.010725416 -0.036094508 11 6 0.001677624 0.000165646 0.000204682 12 6 0.001676912 -0.000168376 0.000204872 13 6 -0.037054583 0.010713839 -0.036110435 14 6 -0.003728056 0.009912254 0.008207003 15 6 -0.003731243 -0.009909425 0.008219282 16 1 -0.000139075 -0.000308848 0.000092073 17 1 0.000990397 -0.000179974 -0.000156108 18 1 0.000991543 0.000179437 -0.000156121 19 1 -0.000133529 0.000307966 0.000095624 20 1 0.003058793 -0.000772540 0.001067058 21 1 0.003059399 0.000770869 0.001067705 22 1 -0.000536428 0.000332015 0.000874890 23 1 -0.000537441 -0.000331652 0.000876225 ------------------------------------------------------------------- Cartesian Forces: Max 0.037054583 RMS 0.012966169 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 = 0.000015443 at pt 45 Maximum DWI gradient std dev = 0.004604779 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.03128 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361269 0.000244 0.321847 2 6 0 -0.520809 -0.737623 -0.904111 3 6 0 -0.520774 0.737149 -0.904608 4 1 0 -2.198884 0.000524 1.407896 5 1 0 -0.330599 -1.372137 -1.759642 6 1 0 -0.330239 1.371269 -1.760311 7 1 0 -3.406767 0.000283 -0.012043 8 8 0 -1.710802 1.162061 -0.251468 9 8 0 -1.711071 -1.161978 -0.250880 10 6 0 0.965887 1.338550 0.222151 11 6 0 2.122602 0.771281 -0.577955 12 6 0 2.122250 -0.772202 -0.577461 13 6 0 0.965095 -1.338428 0.222822 14 6 0 0.630783 -0.679715 1.464895 15 6 0 0.631128 0.680714 1.464503 16 1 0 0.871946 2.425484 0.186791 17 1 0 2.075310 1.153186 -1.616004 18 1 0 2.074956 -1.154746 -1.615272 19 1 0 0.870827 -2.425384 0.188263 20 1 0 0.234934 -1.263367 2.289187 21 1 0 0.235515 1.265024 2.288452 22 1 0 3.084213 1.141691 -0.171196 23 1 0 3.083614 -1.142793 -0.170297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331247 0.000000 3 C 2.331232 1.474771 0.000000 4 H 1.098122 2.950623 2.950651 0.000000 5 H 3.215532 1.081999 2.283930 3.925300 0.000000 6 H 3.215614 2.284036 1.081961 3.925342 2.743406 7 H 1.097519 3.109509 3.109437 1.864191 3.794792 8 O 1.449695 2.334700 1.422431 2.083478 3.256026 9 O 1.449667 1.422501 2.334704 2.083485 2.055779 10 C 3.587614 2.790918 1.959957 3.634843 3.599473 11 C 4.637806 3.061175 2.663702 4.817978 3.465375 12 C 4.637604 2.663392 3.061167 4.817774 2.788179 13 C 3.586997 1.959300 2.790506 3.634275 2.368570 14 C 3.274337 2.634712 2.991343 2.910840 3.435308 15 C 3.274622 2.991484 2.634910 2.911157 3.941349 16 H 4.043972 3.624235 2.445670 4.098967 4.433581 17 H 4.976724 3.289648 2.723752 5.361095 3.490887 18 H 4.976598 2.723553 3.289700 5.360962 2.419669 19 H 4.043262 2.445091 3.623883 4.098251 2.519342 20 H 3.493910 3.323358 3.843629 2.880549 4.089581 21 H 3.494351 3.843836 3.323591 2.881083 4.864377 22 H 5.585631 4.131002 3.701011 5.630889 4.528072 23 H 5.585293 3.700610 4.130981 5.630511 3.772992 6 7 8 9 10 6 H 0.000000 7 H 3.794874 0.000000 8 O 2.055804 2.069625 0.000000 9 O 3.256135 2.069609 2.324039 0.000000 10 C 2.368791 4.578855 2.723991 3.693575 0.000000 11 C 2.788258 5.611472 3.867078 4.305986 1.516560 12 C 3.465300 5.611280 4.305802 3.866901 2.536105 13 C 3.599051 4.578263 3.692942 2.723488 2.676978 14 C 3.941072 4.352649 3.438177 2.942913 2.393763 15 C 3.435189 4.352904 2.942939 3.438597 1.445078 16 H 2.519489 4.922248 2.908419 4.442231 1.091559 17 H 2.419722 5.827096 4.024510 4.643299 2.154993 18 H 3.490953 5.826983 4.643224 4.024378 3.289785 19 H 4.433291 4.921565 4.441614 2.907789 3.765286 20 H 4.864068 4.489371 4.015409 3.201430 3.402484 21 H 4.089480 4.489773 3.201553 4.015936 2.192817 22 H 3.773126 6.592493 4.795730 5.320525 2.163511 23 H 4.528029 6.592171 5.320279 4.795400 3.285703 11 12 13 14 15 11 C 0.000000 12 C 1.543483 0.000000 13 C 2.536127 1.516599 0.000000 14 C 2.916187 2.530661 1.445134 0.000000 15 C 2.530678 2.916166 2.393792 1.360429 0.000000 16 H 2.210286 3.517461 3.765237 3.366596 2.175951 17 H 1.107084 2.188126 3.289682 3.864987 3.434883 18 H 2.188123 1.107082 2.155023 3.434927 3.865045 19 H 3.517484 2.210294 1.091583 2.175953 3.366614 20 H 3.990437 3.467113 2.192859 1.084806 2.148609 21 H 3.467155 3.990428 3.402511 2.148603 1.084813 22 H 1.107859 2.180232 3.285865 3.466069 2.984232 23 H 2.180231 1.107854 2.163548 2.984070 3.465896 16 17 18 19 20 16 H 0.000000 17 H 2.513344 0.000000 18 H 4.184820 2.307933 0.000000 19 H 4.850868 4.184773 2.513401 0.000000 20 H 4.293422 4.947447 4.317671 2.483652 0.000000 21 H 2.483684 4.317653 4.947514 4.293428 2.528391 22 H 2.582712 1.762240 2.894405 4.213349 4.467234 23 H 4.213263 2.894524 1.762239 2.582640 3.765445 21 22 23 21 H 0.000000 22 H 3.765655 0.000000 23 H 4.467068 2.284485 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): 1.9705174 1.0959121 1.0060652 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 382.8742050243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000034 0.000000 -0.000068 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337802676167E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.18D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-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 0.003835199 0.000000407 -0.001481112 2 6 0.040447212 -0.020812785 0.034894468 3 6 0.040452665 0.020828084 0.034880141 4 1 0.000061833 0.000000273 -0.000063781 5 1 -0.003307824 0.002755292 -0.002428072 6 1 -0.003311956 -0.002756645 -0.002431005 7 1 0.000324384 -0.000000227 -0.000226269 8 8 0.001303214 -0.002101994 -0.002599878 9 8 0.001306540 0.002105346 -0.002599137 10 6 -0.041708280 -0.012356982 -0.038697228 11 6 0.001224888 0.000086221 0.000055473 12 6 0.001224010 -0.000088831 0.000055689 13 6 -0.041702514 0.012342538 -0.038709996 14 6 -0.003721458 0.008407533 0.007602220 15 6 -0.003723038 -0.008405495 0.007614797 16 1 -0.000302700 -0.000422878 -0.000042002 17 1 0.001209706 -0.000198207 -0.000171051 18 1 0.001210739 0.000197434 -0.000170968 19 1 -0.000297329 0.000422049 -0.000038789 20 1 0.003495093 -0.000892131 0.001128848 21 1 0.003495924 0.000890259 0.001129537 22 1 -0.000757648 0.000428568 0.001148428 23 1 -0.000758659 -0.000427828 0.001149685 ------------------------------------------------------------------- Cartesian Forces: Max 0.041708280 RMS 0.014126350 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 = 0.000011416 at pt 45 Maximum DWI gradient std dev = 0.003370246 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28909 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359950 0.000244 0.321351 2 6 0 -0.507623 -0.744107 -0.892673 3 6 0 -0.507585 0.743639 -0.893174 4 1 0 -2.198616 0.000525 1.407643 5 1 0 -0.342595 -1.361563 -1.768498 6 1 0 -0.342251 1.360689 -1.769178 7 1 0 -3.405433 0.000283 -0.012955 8 8 0 -1.710398 1.161533 -0.252102 9 8 0 -1.710666 -1.161449 -0.251514 10 6 0 0.952136 1.334433 0.209668 11 6 0 2.122888 0.771294 -0.577960 12 6 0 2.122535 -0.772215 -0.577466 13 6 0 0.951347 -1.334317 0.210336 14 6 0 0.629629 -0.677270 1.467154 15 6 0 0.629974 0.678269 1.466766 16 1 0 0.870442 2.423759 0.186322 17 1 0 2.080237 1.152441 -1.616660 18 1 0 2.079887 -1.154005 -1.615927 19 1 0 0.869343 -2.423662 0.187805 20 1 0 0.248722 -1.266952 2.293552 21 1 0 0.249307 1.268602 2.292820 22 1 0 3.080948 1.143467 -0.166350 23 1 0 3.080345 -1.144566 -0.165447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336456 0.000000 3 C 2.336442 1.487746 0.000000 4 H 1.098207 2.950489 2.950518 0.000000 5 H 3.208069 1.084230 2.285889 3.922750 0.000000 6 H 3.208151 2.285996 1.084191 3.922796 2.722252 7 H 1.097632 3.118545 3.118475 1.864003 3.783851 8 O 1.448916 2.342747 1.425611 2.083518 3.245975 9 O 1.448888 1.425682 2.342753 2.083526 2.052535 10 C 3.572456 2.768824 1.922520 3.625147 3.585787 11 C 4.636714 3.052061 2.649437 4.817894 3.470600 12 C 4.636511 2.649128 3.052052 4.817690 2.800492 13 C 3.571843 1.921866 2.768414 3.624584 2.364489 14 C 3.272533 2.620419 2.980501 2.908938 3.447161 15 C 3.272818 2.980644 2.620617 2.909253 3.946358 16 H 4.040678 3.619208 2.426329 4.096682 4.429609 17 H 4.979829 3.289084 2.717973 5.364876 3.494766 18 H 4.979707 2.717778 3.289139 5.364746 2.436139 19 H 4.039986 2.425772 3.618872 4.095980 2.534554 20 H 3.507211 3.316242 3.843136 2.894960 4.105954 21 H 3.507654 3.843346 3.316478 2.895494 4.874671 22 H 5.581056 4.119263 3.683166 5.626506 4.534612 23 H 5.580714 3.682763 4.119241 5.626124 3.785945 6 7 8 9 10 6 H 0.000000 7 H 3.783928 0.000000 8 O 2.052562 2.068535 0.000000 9 O 3.246081 2.068518 2.322982 0.000000 10 C 2.364733 4.562667 2.707806 3.678673 0.000000 11 C 2.800589 5.610350 3.866854 4.305601 1.519258 12 C 3.470538 5.610157 4.305418 3.866676 2.535228 13 C 3.585377 4.562077 3.678043 2.707305 2.668750 14 C 3.946096 4.351038 3.436971 2.943677 2.394208 15 C 3.447065 4.351294 2.943705 3.437390 1.454178 16 H 2.534703 4.918948 2.906228 4.439316 1.092634 17 H 2.436201 5.830259 4.028774 4.646359 2.154346 18 H 3.494842 5.830149 4.646288 4.028643 3.285870 19 H 4.429340 4.918284 4.438716 2.905620 3.759071 20 H 4.874375 4.503189 4.026915 3.213674 3.406548 21 H 4.105880 4.503594 3.213804 4.027440 2.199505 22 H 3.786098 6.588137 4.792148 5.317844 2.170184 23 H 4.534581 6.587811 5.317596 4.791814 3.288681 11 12 13 14 15 11 C 0.000000 12 C 1.543509 0.000000 13 C 2.535255 1.519300 0.000000 14 C 2.917302 2.533427 1.454237 0.000000 15 C 2.533447 2.917281 2.394243 1.355539 0.000000 16 H 2.209839 3.516441 3.759023 3.363762 2.178094 17 H 1.107244 2.187696 3.285768 3.868076 3.440293 18 H 2.187693 1.107241 2.154380 3.440336 3.868135 19 H 3.516463 2.209843 1.092659 2.178091 3.363780 20 H 3.989051 3.463912 2.199548 1.084320 2.147746 21 H 3.463957 3.989043 3.406580 2.147740 1.084327 22 H 1.107166 2.181149 3.288846 3.463002 2.981736 23 H 2.181149 1.107161 2.170219 2.981570 3.462826 16 17 18 19 20 16 H 0.000000 17 H 2.516067 0.000000 18 H 4.184644 2.306446 0.000000 19 H 4.847421 4.184599 2.516127 0.000000 20 H 4.295148 4.949512 4.318559 2.481395 0.000000 21 H 2.481437 4.318545 4.949581 4.295153 2.535554 22 H 2.578733 1.762073 2.895130 4.212011 4.459007 23 H 4.211930 2.895251 1.762073 2.578644 3.752299 21 22 23 21 H 0.000000 22 H 3.752515 0.000000 23 H 4.458838 2.288033 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): 1.9746135 1.0993022 1.0086712 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 383.0827420570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430121115456E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-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=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.04D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004484050 0.000000813 -0.001639435 2 6 0.042368993 -0.019971006 0.036755316 3 6 0.042381909 0.019990389 0.036745714 4 1 0.000080289 0.000000213 -0.000070463 5 1 -0.003032640 0.002960919 -0.002016578 6 1 -0.003037079 -0.002962544 -0.002019416 7 1 0.000379877 -0.000000184 -0.000256031 8 8 0.002136791 -0.002318062 -0.002720400 9 8 0.002140795 0.002321222 -0.002720106 10 6 -0.044696302 -0.013497189 -0.039623802 11 6 0.000538559 -0.000001332 -0.000101087 12 6 0.000537781 -0.000001108 -0.000100833 13 6 -0.044681672 0.013479788 -0.039631343 14 6 -0.003532383 0.006705580 0.006532142 15 6 -0.003532493 -0.006704754 0.006544414 16 1 -0.000495131 -0.000530151 -0.000206465 17 1 0.001398432 -0.000195411 -0.000169416 18 1 0.001399304 0.000194449 -0.000169228 19 1 -0.000489942 0.000529302 -0.000203556 20 1 0.003809548 -0.000971005 0.001118933 21 1 0.003810606 0.000968960 0.001119663 22 1 -0.000984171 0.000508000 0.001415430 23 1 -0.000985123 -0.000506890 0.001416547 ------------------------------------------------------------------- Cartesian Forces: Max 0.044696302 RMS 0.014713527 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 = 0.000008352 at pt 45 Maximum DWI gradient std dev = 0.002540491 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54690 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358471 0.000245 0.320825 2 6 0 -0.494375 -0.750077 -0.881112 3 6 0 -0.494332 0.749615 -0.881614 4 1 0 -2.198282 0.000526 1.407374 5 1 0 -0.353016 -1.350659 -1.775428 6 1 0 -0.352688 1.349779 -1.776119 7 1 0 -3.403936 0.000282 -0.013947 8 8 0 -1.709799 1.160975 -0.252739 9 8 0 -1.710066 -1.160890 -0.252151 10 6 0 0.938003 1.330132 0.197388 11 6 0 2.122929 0.771279 -0.578011 12 6 0 2.122577 -0.772202 -0.577517 13 6 0 0.937219 -1.330022 0.198054 14 6 0 0.628579 -0.675404 1.468988 15 6 0 0.628925 0.676404 1.468604 16 1 0 0.868242 2.421700 0.185241 17 1 0 2.085682 1.151760 -1.617270 18 1 0 2.085335 -1.153327 -1.616536 19 1 0 0.867162 -2.421606 0.186734 20 1 0 0.263162 -1.270679 2.297678 21 1 0 0.263751 1.272322 2.296948 22 1 0 3.076939 1.145457 -0.160663 23 1 0 3.076333 -1.146551 -0.159756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341472 0.000000 3 C 2.341459 1.499692 0.000000 4 H 1.098294 2.950232 2.950263 0.000000 5 H 3.200167 1.086500 2.286925 3.919303 0.000000 6 H 3.200247 2.287031 1.086461 3.919353 2.700438 7 H 1.097756 3.127388 3.127322 1.863801 3.773059 8 O 1.448118 2.350368 1.429008 2.083563 3.235390 9 O 1.448090 1.429078 2.350375 2.083571 2.048895 10 C 3.556765 2.746295 1.884895 3.614997 3.570066 11 C 4.635230 3.042479 2.634901 4.817539 3.473720 12 C 4.635028 2.634596 3.042468 4.817335 2.810366 13 C 3.556158 1.884250 2.745890 3.614440 2.357915 14 C 3.270666 2.605681 2.969334 2.907202 3.456260 15 C 3.270951 2.969481 2.605876 2.907517 3.949295 16 H 4.036521 3.613032 2.406378 4.093808 4.423390 17 H 4.983242 3.288709 2.712818 5.369000 3.497765 18 H 4.983122 2.712630 3.288765 5.368872 2.451477 19 H 4.035846 2.405844 3.612711 4.093120 2.546731 20 H 3.520818 3.309017 3.842302 2.909864 4.120226 21 H 3.521263 3.842515 3.309256 2.910398 4.883101 22 H 5.575575 4.106870 3.664756 5.621171 4.539014 23 H 5.575231 3.664356 4.106845 5.620787 3.796378 6 7 8 9 10 6 H 0.000000 7 H 3.773129 0.000000 8 O 2.048923 2.067445 0.000000 9 O 3.235493 2.067428 2.321866 0.000000 10 C 2.358177 4.545942 2.691112 3.663270 0.000000 11 C 2.810481 5.608819 3.866197 4.304802 1.522371 12 C 3.473670 5.608626 4.304621 3.866018 2.534463 13 C 3.569671 4.545358 3.662648 2.690615 2.660154 14 C 3.949047 4.349348 3.435789 2.944024 2.394762 15 C 3.456187 4.349605 2.944055 3.436208 1.462491 16 H 2.546884 4.914717 2.903024 4.435531 1.093862 17 H 2.451549 5.833734 4.033325 4.649688 2.154522 18 H 3.497851 5.833626 4.649621 4.033196 3.282417 19 H 4.423141 4.914071 4.434947 2.902435 3.752422 20 H 4.882816 4.517362 4.038582 3.226037 3.410403 21 H 4.120179 4.517770 3.226175 4.039107 2.205926 22 H 3.796550 6.582909 4.787649 5.314417 2.176547 23 H 4.538995 6.582581 5.314168 4.787312 3.291499 11 12 13 14 15 11 C 0.000000 12 C 1.543481 0.000000 13 C 2.534493 1.522415 0.000000 14 C 2.918250 2.535662 1.462551 0.000000 15 C 2.535683 2.918230 2.394804 1.351808 0.000000 16 H 2.209227 3.515133 3.752377 3.361175 2.179530 17 H 1.107344 2.187252 3.282317 3.871261 3.445392 18 H 2.187249 1.107341 2.154560 3.445433 3.871322 19 H 3.515154 2.209227 1.093889 2.179522 3.361192 20 H 3.987220 3.460152 2.205968 1.083794 2.147621 21 H 3.460200 3.987212 3.410441 2.147616 1.083801 22 H 1.106491 2.182198 3.291667 3.459157 2.977801 23 H 2.182198 1.106487 2.176579 2.977630 3.458978 16 17 18 19 20 16 H 0.000000 17 H 2.518720 0.000000 18 H 4.184320 2.305086 0.000000 19 H 4.843306 4.184276 2.518782 0.000000 20 H 4.296763 4.951425 4.319162 2.479019 0.000000 21 H 2.479070 4.319152 4.951495 4.296768 2.543001 22 H 2.574255 1.761912 2.896076 4.210433 4.449550 23 H 4.210356 2.896199 1.761912 2.574152 3.737421 21 22 23 21 H 0.000000 22 H 3.737643 0.000000 23 H 4.449377 2.292008 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): 1.9791338 1.1029468 1.0114378 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 383.3235092174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524667967291E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.55D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.45D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.91D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-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 0.005055060 0.000001205 -0.001752747 2 6 0.042878007 -0.018534299 0.037486319 3 6 0.042899048 0.018557842 0.037482884 4 1 0.000100680 0.000000154 -0.000075864 5 1 -0.002614687 0.003049696 -0.001542999 6 1 -0.002619143 -0.003051449 -0.001545439 7 1 0.000430310 -0.000000129 -0.000280866 8 8 0.003053608 -0.002471471 -0.002755025 9 8 0.003057918 0.002474668 -0.002755228 10 6 -0.046278916 -0.014157055 -0.039366919 11 6 -0.000293361 -0.000083728 -0.000232647 12 6 -0.000293675 0.000081491 -0.000232307 13 6 -0.046253943 0.014136389 -0.039367605 14 6 -0.003244223 0.005160867 0.005270276 15 6 -0.003243225 -0.005161415 0.005281749 16 1 -0.000695851 -0.000618204 -0.000377266 17 1 0.001551569 -0.000173913 -0.000151916 18 1 0.001552221 0.000172798 -0.000151621 19 1 -0.000690830 0.000617264 -0.000374613 20 1 0.004027337 -0.001015093 0.001057284 21 1 0.004028616 0.001012904 0.001058009 22 1 -0.001202860 0.000565544 0.001662822 23 1 -0.001203663 -0.000564065 0.001663720 ------------------------------------------------------------------- Cartesian Forces: Max 0.046278916 RMS 0.014868038 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 = 0.000006532 at pt 45 Maximum DWI gradient std dev = 0.002015649 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80471 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356825 0.000245 0.320269 2 6 0 -0.481130 -0.755557 -0.869456 3 6 0 -0.481078 0.755103 -0.869958 4 1 0 -2.197869 0.000526 1.407088 5 1 0 -0.361767 -1.339557 -1.780567 6 1 0 -0.361455 1.338671 -1.781267 7 1 0 -3.402259 0.000282 -0.015024 8 8 0 -1.708981 1.160388 -0.253377 9 8 0 -1.709247 -1.160302 -0.252789 10 6 0 0.923543 1.325689 0.185311 11 6 0 2.122698 0.771241 -0.578097 12 6 0 2.122345 -0.772164 -0.577603 13 6 0 0.922770 -1.325586 0.185979 14 6 0 0.627627 -0.673983 1.470422 15 6 0 0.627972 0.674982 1.470042 16 1 0 0.865305 2.419350 0.183543 17 1 0 2.091635 1.151186 -1.617794 18 1 0 2.091290 -1.152757 -1.617059 19 1 0 0.864243 -2.419260 0.185046 20 1 0 0.278283 -1.274524 2.301516 21 1 0 0.278877 1.276158 2.300789 22 1 0 3.072148 1.147621 -0.154098 23 1 0 3.071539 -1.148709 -0.153188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346256 0.000000 3 C 2.346247 1.510660 0.000000 4 H 1.098382 2.949831 2.949863 0.000000 5 H 3.191996 1.088774 2.287148 3.915129 0.000000 6 H 3.192074 2.287250 1.088736 3.915182 2.678229 7 H 1.097886 3.135975 3.135915 1.863588 3.762566 8 O 1.447309 2.357544 1.432541 2.083610 3.224441 9 O 1.447281 1.432609 2.357556 2.083618 2.044979 10 C 3.540598 2.723458 1.847194 3.604442 3.552498 11 C 4.633317 3.032478 2.620133 4.816872 3.474762 12 C 4.633115 2.619835 3.032463 4.816668 2.817778 13 C 3.540000 1.846566 2.723060 3.603895 2.348943 14 C 3.268698 2.590565 2.957853 2.905581 3.462777 15 C 3.268985 2.958005 2.590755 2.905896 3.950242 16 H 4.031487 3.605790 2.385861 4.090330 4.415067 17 H 4.986938 3.288586 2.708320 5.373432 3.499926 18 H 4.986821 2.708140 3.288642 5.373305 2.465587 19 H 4.030828 2.385354 3.605483 4.089655 2.555875 20 H 3.534710 3.301681 3.841128 2.925249 4.132469 21 H 3.535158 3.841345 3.301919 2.925784 4.889771 22 H 5.569133 4.093850 3.645812 5.614820 4.541281 23 H 5.568787 3.645417 4.093818 5.614433 3.804258 6 7 8 9 10 6 H 0.000000 7 H 3.762630 0.000000 8 O 2.045008 2.066361 0.000000 9 O 3.224539 2.066344 2.320690 0.000000 10 C 2.349217 4.528731 2.673940 3.647419 0.000000 11 C 2.817909 5.606833 3.865054 4.303543 1.525837 12 C 3.474723 5.606641 4.303364 3.864874 2.533802 13 C 3.552119 4.528156 3.646808 2.673452 2.651275 14 C 3.950005 4.347547 3.434550 2.943967 2.395363 15 C 3.462724 4.347805 2.944001 3.434968 1.470141 16 H 2.556030 4.909523 2.898764 4.430870 1.095211 17 H 2.465670 5.837493 4.038119 4.653270 2.155476 18 H 3.500020 5.837387 4.653206 4.037990 3.279462 19 H 4.414835 4.908895 4.430302 2.898193 3.745419 20 H 4.889496 4.531874 4.050369 3.238487 3.414058 21 H 4.132446 4.532286 3.238633 4.050893 2.212079 22 H 3.804446 6.576752 4.782176 5.310177 2.182524 23 H 4.541272 6.576422 5.309928 4.781837 3.294103 11 12 13 14 15 11 C 0.000000 12 C 1.543405 0.000000 13 C 2.533836 1.525881 0.000000 14 C 2.918962 2.537367 1.470201 0.000000 15 C 2.537389 2.918943 2.395411 1.348964 0.000000 16 H 2.208482 3.513581 3.745377 3.358758 2.180419 17 H 1.107381 2.186828 3.279366 3.874486 3.450190 18 H 2.186824 1.107377 2.155517 3.450228 3.874548 19 H 3.513602 2.208479 1.095240 2.180406 3.358775 20 H 3.984871 3.455757 2.212119 1.083239 2.148070 21 H 3.455807 3.984863 3.414102 2.148065 1.083246 22 H 1.105845 2.183359 3.294272 3.454416 2.972408 23 H 2.183359 1.105840 2.182551 2.972235 3.454235 16 17 18 19 20 16 H 0.000000 17 H 2.521297 0.000000 18 H 4.183916 2.303944 0.000000 19 H 4.838610 4.183875 2.521360 0.000000 20 H 4.298268 4.953110 4.319381 2.476533 0.000000 21 H 2.476593 4.319375 4.953181 4.298271 2.550682 22 H 2.569329 1.761767 2.897254 4.208623 4.438750 23 H 4.208550 2.897378 1.761767 2.569213 3.720709 21 22 23 21 H 0.000000 22 H 3.720934 0.000000 23 H 4.438574 2.296330 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): 1.9840644 1.1068504 1.0143724 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 383.5968574641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619017830064E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.55D-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 0.005546947 0.000001596 -0.001825434 2 6 0.042185994 -0.016758991 0.037244578 3 6 0.042215476 0.016786647 0.037248354 4 1 0.000122788 0.000000094 -0.000080183 5 1 -0.002124661 0.003040706 -0.001076126 6 1 -0.002128844 -0.003042412 -0.001077932 7 1 0.000475606 -0.000000059 -0.000301501 8 8 0.004000936 -0.002565477 -0.002721428 9 8 0.004005152 0.002568948 -0.002722184 10 6 -0.046605958 -0.014343434 -0.038186745 11 6 -0.001203924 -0.000154029 -0.000321473 12 6 -0.001203347 0.000152005 -0.000320984 13 6 -0.046569563 0.014319157 -0.038179301 14 6 -0.002898763 0.003884609 0.003969897 15 6 -0.002897116 -0.003886581 0.003980087 16 1 -0.000889183 -0.000679017 -0.000537004 17 1 0.001665807 -0.000137134 -0.000119980 18 1 0.001666185 0.000135902 -0.000119579 19 1 -0.000884302 0.000677911 -0.000534550 20 1 0.004164174 -0.001029440 0.000959156 21 1 0.004165655 0.001027152 0.000959814 22 1 -0.001404254 0.000599109 0.001880962 23 1 -0.001404803 -0.000597263 0.001881555 ------------------------------------------------------------------- Cartesian Forces: Max 0.046605958 RMS 0.014661261 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= -0.0010484413 Current lowest Hessian eigenvalue = 0.0005781937 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005582 at pt 67 Maximum DWI gradient std dev = 0.001684757 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.06253 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354994 0.000246 0.319682 2 6 0 -0.467948 -0.760573 -0.857735 3 6 0 -0.467886 0.760129 -0.858235 4 1 0 -2.197358 0.000526 1.406780 5 1 0 -0.368832 -1.328344 -1.784105 6 1 0 -0.368535 1.327452 -1.784810 7 1 0 -3.400380 0.000282 -0.016199 8 8 0 -1.707917 1.159771 -0.254015 9 8 0 -1.708181 -1.159684 -0.253428 10 6 0 0.908808 1.321151 0.173441 11 6 0 2.122165 0.771182 -0.578205 12 6 0 2.121812 -0.772106 -0.577711 13 6 0 0.908048 -1.321055 0.174112 14 6 0 0.626768 -0.672894 1.471481 15 6 0 0.627114 0.673892 1.471104 16 1 0 0.861597 2.416762 0.181240 17 1 0 2.098092 1.150762 -1.618190 18 1 0 2.097748 -1.152338 -1.617454 19 1 0 0.860553 -2.416677 0.182752 20 1 0 0.294157 -1.278472 2.305033 21 1 0 0.294757 1.280098 2.304308 22 1 0 3.066526 1.149922 -0.146608 23 1 0 3.065916 -1.151001 -0.145696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350766 0.000000 3 C 2.350763 1.520702 0.000000 4 H 1.098467 2.949264 2.949298 0.000000 5 H 3.183694 1.091031 2.286650 3.910390 0.000000 6 H 3.183769 2.286745 1.090994 3.910444 2.655797 7 H 1.098020 3.144239 3.144186 1.863365 3.752468 8 O 1.446491 2.364259 1.436130 2.083660 3.213260 9 O 1.446464 1.436194 2.364277 2.083668 2.040900 10 C 3.524001 2.700436 1.809527 3.593528 3.533294 11 C 4.630928 3.022102 2.605169 4.815844 3.473798 12 C 4.630728 2.604881 3.022081 4.815641 2.822782 13 C 3.523417 1.808926 2.700048 3.592992 2.337752 14 C 3.266598 2.575139 2.946082 2.904026 3.466940 15 C 3.266885 2.946242 2.575322 2.904342 3.949334 16 H 4.025565 3.597585 2.364840 4.086239 4.404811 17 H 4.990893 3.288778 2.704510 5.378139 3.501316 18 H 4.990777 2.704339 3.288833 5.378013 2.478460 19 H 4.024924 2.364362 3.597291 4.085577 2.562105 20 H 3.548907 3.294257 3.839645 2.941147 4.142836 21 H 3.549359 3.839867 3.294491 2.941683 4.894838 22 H 5.561660 4.080221 3.626351 5.607370 4.541463 23 H 5.561314 3.625966 4.080182 5.606982 3.809636 6 7 8 9 10 6 H 0.000000 7 H 3.752525 0.000000 8 O 2.040930 2.065285 0.000000 9 O 3.213352 2.065268 2.319455 0.000000 10 C 2.338031 4.511070 2.656315 3.631169 0.000000 11 C 2.822927 5.604341 3.863370 4.301776 1.529599 12 C 3.473768 5.604149 4.301598 3.863189 2.533245 13 C 3.532935 4.510509 3.630573 2.655840 2.642206 14 C 3.949107 4.345604 3.433184 2.943512 2.395970 15 C 3.466906 4.345863 2.943549 3.433601 1.477236 16 H 2.562260 4.903346 2.893419 4.425343 1.096656 17 H 2.478555 5.841504 4.043113 4.657087 2.157167 18 H 3.501417 5.841400 4.657026 4.042984 3.277046 19 H 4.404596 4.902736 4.424792 2.892868 3.738151 20 H 4.894571 4.546750 4.062273 3.251030 3.417531 21 H 4.142836 4.547166 3.251185 4.062796 2.217958 22 H 3.809839 6.569593 4.775661 5.305047 2.188035 23 H 4.541462 6.569262 5.304798 4.775321 3.296437 11 12 13 14 15 11 C 0.000000 12 C 1.543288 0.000000 13 C 2.533282 1.529643 0.000000 14 C 2.919381 2.538541 1.477295 0.000000 15 C 2.538565 2.919362 2.396023 1.346786 0.000000 16 H 2.207651 3.511841 3.738113 3.356463 2.180901 17 H 1.107352 2.186453 3.276955 3.877704 3.454695 18 H 2.186450 1.107349 2.157211 3.454731 3.877766 19 H 3.511861 2.207645 1.096685 2.180885 3.356481 20 H 3.981929 3.450644 2.217995 1.082665 2.148959 21 H 3.450695 3.981922 3.417581 2.148955 1.082671 22 H 1.105232 2.184610 3.296607 3.448665 2.965523 23 H 2.184610 1.105229 2.188056 2.965349 3.448483 16 17 18 19 20 16 H 0.000000 17 H 2.523812 0.000000 18 H 4.183521 2.303100 0.000000 19 H 4.833440 4.183482 2.523875 0.000000 20 H 4.299679 4.954497 4.319115 2.473943 0.000000 21 H 2.474011 4.319113 4.954567 4.299683 2.558570 22 H 2.563997 1.761652 2.898676 4.206593 4.426474 23 H 4.206524 2.898799 1.761653 2.563872 3.702022 21 22 23 21 H 0.000000 22 H 3.702248 0.000000 23 H 4.426295 2.300923 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): 1.9893782 1.1110192 1.0174830 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 383.9028173933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711073824736E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.29D-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 0.005957061 0.000002009 -0.001860649 2 6 0.040400445 -0.014773392 0.036091791 3 6 0.040438264 0.014804929 0.036103421 4 1 0.000146338 0.000000034 -0.000083530 5 1 -0.001615237 0.002951802 -0.000658007 6 1 -0.001618900 -0.002953276 -0.000659017 7 1 0.000515362 0.000000029 -0.000318146 8 8 0.004930227 -0.002599414 -0.002630442 9 8 0.004933952 0.002603399 -0.002631827 10 6 -0.045742785 -0.014053587 -0.036199728 11 6 -0.002140451 -0.000208407 -0.000357220 12 6 -0.002138517 0.000206586 -0.000356502 13 6 -0.045694413 0.014025449 -0.036183304 14 6 -0.002513192 0.002875987 0.002716058 15 6 -0.002511398 -0.002879378 0.002724465 16 1 -0.001062816 -0.000707146 -0.000673308 17 1 0.001738506 -0.000088677 -0.000075345 18 1 0.001738568 0.000087363 -0.000074845 19 1 -0.001058041 0.000705810 -0.000670988 20 1 0.004228176 -0.001017664 0.000836295 21 1 0.004229828 0.001015333 0.000836812 22 1 -0.001580401 0.000607750 0.002061910 23 1 -0.001580575 -0.000605539 0.002062107 ------------------------------------------------------------------- Cartesian Forces: Max 0.045742785 RMS 0.014122289 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001486792 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.32035 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352952 0.000246 0.319061 2 6 0 -0.454894 -0.765147 -0.845981 3 6 0 -0.454819 0.764714 -0.846475 4 1 0 -2.196726 0.000526 1.406446 5 1 0 -0.374246 -1.317052 -1.786256 6 1 0 -0.373962 1.316155 -1.786964 7 1 0 -3.398264 0.000282 -0.017489 8 8 0 -1.706575 1.159123 -0.254656 9 8 0 -1.706839 -1.159035 -0.254069 10 6 0 0.893837 1.316567 0.161783 11 6 0 2.121294 0.771105 -0.578320 12 6 0 2.120942 -0.772029 -0.577826 13 6 0 0.893095 -1.316482 0.162461 14 6 0 0.626002 -0.672053 1.472186 15 6 0 0.626349 0.673050 1.471812 16 1 0 0.857075 2.413999 0.178346 17 1 0 2.105066 1.150529 -1.618412 18 1 0 2.104721 -1.152111 -1.617673 19 1 0 0.856050 -2.413920 0.179867 20 1 0 0.310915 -1.282524 2.308209 21 1 0 0.311522 1.284141 2.307486 22 1 0 3.060003 1.152320 -0.138117 23 1 0 3.059393 -1.153390 -0.137206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354946 0.000000 3 C 2.354951 1.529861 0.000000 4 H 1.098550 2.948502 2.948539 0.000000 5 H 3.175360 1.093261 2.285482 3.905227 0.000000 6 H 3.175431 2.285567 1.093227 3.905281 2.633207 7 H 1.098155 3.152095 3.152054 1.863138 3.742805 8 O 1.445666 2.370482 1.439689 2.083712 3.201928 9 O 1.445640 1.439748 2.370509 2.083719 2.036755 10 C 3.507004 2.677349 1.772005 3.582280 3.512668 11 C 4.628001 3.011388 2.590040 4.814394 3.470911 12 C 4.627801 2.589766 3.011361 4.814192 2.825476 13 C 3.506439 1.771440 2.676976 3.581760 2.324575 14 C 3.264331 2.559473 2.934053 2.902496 3.469001 15 C 3.264618 2.934222 2.559645 2.902812 3.946732 16 H 4.018741 3.588521 2.343388 4.081517 4.392784 17 H 4.995085 3.289356 2.701434 5.383093 3.502015 18 H 4.994968 2.701273 3.289408 5.382965 2.490160 19 H 4.018118 2.342945 3.588241 4.080869 2.565616 20 H 3.563481 3.286801 3.837912 2.957645 4.151540 21 H 3.563936 3.838141 3.287028 2.958183 4.898490 22 H 5.553050 4.065987 3.606380 5.598706 4.539628 23 H 5.552705 3.606010 4.065940 5.598319 3.812614 6 7 8 9 10 6 H 0.000000 7 H 3.742855 0.000000 8 O 2.036783 2.064212 0.000000 9 O 3.202014 2.064196 2.318159 0.000000 10 C 2.324851 4.492981 2.638248 3.614562 0.000000 11 C 2.825633 5.601269 3.861075 4.299440 1.533601 12 C 3.470890 5.601078 4.299265 3.860894 2.532794 13 C 3.512331 4.492439 3.613986 2.637791 2.633050 14 C 3.946513 4.343488 3.431634 2.942662 2.396561 15 C 3.468981 4.343748 2.942701 3.432050 1.483859 16 H 2.565767 4.896151 2.886954 4.418961 1.098172 17 H 2.490265 5.845738 4.048272 4.661130 2.159569 18 H 3.502122 5.845634 4.661072 4.048142 3.275221 19 H 4.392586 4.895560 4.418427 2.886423 3.730723 20 H 4.898228 4.562069 4.074332 3.263717 3.420850 21 H 4.151558 4.562490 3.263880 4.074856 2.223552 22 H 3.812827 6.561322 4.768007 5.298923 2.192987 23 H 4.539634 6.560992 5.298675 4.767667 3.298441 11 12 13 14 15 11 C 0.000000 12 C 1.543134 0.000000 13 C 2.532834 1.533644 0.000000 14 C 2.919449 2.539171 1.483916 0.000000 15 C 2.539196 2.919431 2.396620 1.345103 0.000000 16 H 2.206784 3.509976 3.730689 3.354272 2.181099 17 H 1.107256 2.186161 3.275137 3.880880 3.458911 18 H 2.186158 1.107253 2.159614 3.458944 3.880942 19 H 3.509997 2.206775 1.098201 2.181081 3.354291 20 H 3.978306 3.444706 2.223583 1.082076 2.150193 21 H 3.444758 3.978298 3.420906 2.150190 1.082081 22 H 1.104662 2.185931 3.298609 3.441769 2.957066 23 H 2.185931 1.104659 2.192999 2.956893 3.441587 16 17 18 19 20 16 H 0.000000 17 H 2.526297 0.000000 18 H 4.183233 2.302640 0.000000 19 H 4.827920 4.183198 2.526359 0.000000 20 H 4.301034 4.955510 4.318252 2.471249 0.000000 21 H 2.471325 4.318254 4.955578 4.301038 2.566665 22 H 2.558295 1.761585 2.900353 4.204354 4.412534 23 H 4.204289 2.900475 1.761586 2.558161 3.681149 21 22 23 21 H 0.000000 22 H 3.681371 0.000000 23 H 4.412354 2.305710 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): 1.9950414 1.1154656 1.0207813 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 384.2415689034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000198 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798842209812E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.98D-06 Max=9.86D-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 0.006278559 0.000002473 -0.001859397 2 6 0.037557595 -0.012632874 0.034024873 3 6 0.037603015 0.012667751 0.034044465 4 1 0.000171091 -0.000000026 -0.000085883 5 1 -0.001125253 0.002797332 -0.000313596 6 1 -0.001128215 -0.002798401 -0.000313727 7 1 0.000548661 0.000000133 -0.000330418 8 8 0.005793102 -0.002569124 -0.002487867 9 8 0.005795981 0.002573877 -0.002489979 10 6 -0.043693224 -0.013273509 -0.033438525 11 6 -0.003057960 -0.000243992 -0.000331780 12 6 -0.003054181 0.000242338 -0.000330733 13 6 -0.043633104 0.013241507 -0.033412866 14 6 -0.002090316 0.002093560 0.001559193 15 6 -0.002088894 -0.002098343 0.001565316 16 1 -0.001206387 -0.000698668 -0.000777096 17 1 0.001766695 -0.000032031 -0.000019681 18 1 0.001766410 0.000030674 -0.000019102 19 1 -0.001201681 0.000697063 -0.000774849 20 1 0.004221430 -0.000981452 0.000698046 21 1 0.004223206 0.000979146 0.000698331 22 1 -0.001723432 0.000590623 0.002197779 23 1 -0.001723101 -0.000588056 0.002197494 ------------------------------------------------------------------- Cartesian Forces: Max 0.043693224 RMS 0.013254713 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401460 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.57818 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350654 0.000247 0.318400 2 6 0 -0.442041 -0.769282 -0.834233 3 6 0 -0.441948 0.768862 -0.834719 4 1 0 -2.195937 0.000526 1.406079 5 1 0 -0.378074 -1.305655 -1.787252 6 1 0 -0.377801 1.304754 -1.787960 7 1 0 -3.395860 0.000283 -0.018920 8 8 0 -1.704912 1.158444 -0.255300 9 8 0 -1.705175 -1.158355 -0.254714 10 6 0 0.878661 1.312000 0.150357 11 6 0 2.120034 0.771013 -0.578422 12 6 0 2.119684 -0.771937 -0.577927 13 6 0 0.877942 -1.311927 0.151046 14 6 0 0.625338 -0.671398 1.472550 15 6 0 0.625685 0.672393 1.472177 16 1 0 0.851671 2.411134 0.174867 17 1 0 2.112596 1.150535 -1.618399 18 1 0 2.112249 -1.152122 -1.617658 19 1 0 0.850666 -2.411063 0.176398 20 1 0 0.328777 -1.286691 2.311036 21 1 0 0.329392 1.288298 2.310313 22 1 0 3.052463 1.154776 -0.128496 23 1 0 3.051856 -1.155835 -0.127587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358716 0.000000 3 C 2.358731 1.538144 0.000000 4 H 1.098628 2.947500 2.947541 0.000000 5 H 3.167053 1.095460 2.283641 3.899757 0.000000 6 H 3.167118 2.283714 1.095428 3.899810 2.610409 7 H 1.098289 3.159431 3.159404 1.862911 3.733564 8 O 1.444830 2.376159 1.443114 2.083761 3.190479 9 O 1.444805 1.443165 2.376197 2.083768 2.032626 10 C 3.489615 2.654319 1.734758 3.570708 3.490821 11 C 4.624438 3.000363 2.574771 4.812433 3.466174 12 C 4.624240 2.574517 3.000328 4.812232 2.825972 13 C 3.489075 1.734242 2.653965 3.570207 2.309679 14 C 3.261856 2.543645 2.921805 2.900948 3.469212 15 C 3.262143 2.921985 2.543800 2.901263 3.942599 16 H 4.010968 3.578690 2.321589 4.076129 4.379122 17 H 4.999495 3.290408 2.699171 5.388269 3.502116 18 H 4.999378 2.699022 3.290455 5.388140 2.500808 19 H 4.010366 2.321187 3.578426 4.075497 2.566642 20 H 3.578570 3.279420 3.836026 2.974905 4.158842 21 H 3.579028 3.836264 3.279636 2.975447 4.900933 22 H 5.543134 4.051127 3.585888 5.588642 4.535833 23 H 5.542792 3.585539 4.051069 5.588259 3.813313 6 7 8 9 10 6 H 0.000000 7 H 3.733607 0.000000 8 O 2.032652 2.063133 0.000000 9 O 3.190559 2.063118 2.316799 0.000000 10 C 2.309940 4.474459 2.619730 3.597630 0.000000 11 C 2.826136 5.597513 3.858072 4.296449 1.537789 12 C 3.466160 5.597324 4.296277 3.857892 2.532456 13 C 3.490510 4.473943 3.597080 2.619298 2.623928 14 C 3.942385 4.341160 3.429847 2.941405 2.397131 15 C 3.469202 4.341420 2.941446 3.430262 1.490068 16 H 2.566782 4.887870 2.879304 4.411717 1.099738 17 H 2.500923 5.850170 4.053574 4.665402 2.162675 18 H 3.502227 5.850064 4.665345 4.053440 3.274067 19 H 4.378942 4.887302 4.411204 2.878795 3.723260 20 H 4.900675 4.577982 4.086644 3.276661 3.424048 21 H 4.158875 4.578407 3.276832 4.087168 2.228827 22 H 3.813533 6.551773 4.759066 5.291656 2.197247 23 H 4.535845 6.551446 5.291411 4.758730 3.300036 11 12 13 14 15 11 C 0.000000 12 C 1.542950 0.000000 13 C 2.532500 1.537828 0.000000 14 C 2.919102 2.539220 1.490121 0.000000 15 C 2.539245 2.919084 2.397196 1.343791 0.000000 16 H 2.205944 3.508063 3.723230 3.352196 2.181125 17 H 1.107088 2.185985 3.273992 3.883985 3.462829 18 H 2.185982 1.107084 2.162721 3.462858 3.884045 19 H 3.508084 2.205934 1.099766 2.181105 3.352217 20 H 3.973880 3.437794 2.228851 1.081477 2.151708 21 H 3.437845 3.973871 3.424108 2.151707 1.081481 22 H 1.104143 2.187302 3.300198 3.433540 2.946879 23 H 2.187301 1.104141 2.197248 2.946711 3.433360 16 17 18 19 20 16 H 0.000000 17 H 2.528803 0.000000 18 H 4.183180 2.302657 0.000000 19 H 4.822198 4.183149 2.528865 0.000000 20 H 4.302389 4.956061 4.316656 2.468453 0.000000 21 H 2.468535 4.316662 4.956126 4.302395 2.574990 22 H 2.552244 1.761584 2.902307 4.201913 4.396651 23 H 4.201852 2.902425 1.761586 2.552105 3.657754 21 22 23 21 H 0.000000 22 H 3.657969 0.000000 23 H 4.396471 2.310611 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): 2.0010160 1.1202140 1.0242874 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 384.6138847256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880300218652E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006497298 0.000003016 -0.001819546 2 6 0.033649127 -0.010355107 0.030996979 3 6 0.033700385 0.010392302 0.031023820 4 1 0.000196893 -0.000000086 -0.000087036 5 1 -0.000683315 0.002586780 -0.000057258 6 1 -0.000685483 -0.002587310 -0.000056523 7 1 0.000573824 0.000000255 -0.000337185 8 8 0.006536023 -0.002466337 -0.002295368 9 8 0.006537754 0.002472117 -0.002298326 10 6 -0.040418880 -0.011980394 -0.029890065 11 6 -0.003913577 -0.000257446 -0.000235713 12 6 -0.003907487 0.000255907 -0.000234225 13 6 -0.040348447 0.011944980 -0.029855828 14 6 -0.001623334 0.001487742 0.000534623 15 6 -0.001622809 -0.001493881 0.000537982 16 1 -0.001310267 -0.000650489 -0.000840971 17 1 0.001746245 0.000029395 0.000045428 18 1 0.001745604 -0.000030754 0.000046060 19 1 -0.001305607 0.000648610 -0.000838747 20 1 0.004140420 -0.000920255 0.000552206 21 1 0.004142252 0.000918052 0.000552158 22 1 -0.001823795 0.000546357 0.002279187 23 1 -0.001822823 -0.000543456 0.002278346 ------------------------------------------------------------------- Cartesian Forces: Max 0.040418880 RMS 0.012047523 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440733 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.83600 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348029 0.000249 0.317687 2 6 0 -0.429489 -0.772957 -0.822552 3 6 0 -0.429375 0.772552 -0.823026 4 1 0 -2.194931 0.000526 1.405669 5 1 0 -0.380392 -1.294065 -1.787341 6 1 0 -0.380128 1.293163 -1.788044 7 1 0 -3.393084 0.000284 -0.020531 8 8 0 -1.702859 1.157730 -0.255953 9 8 0 -1.703122 -1.157639 -0.255368 10 6 0 0.863301 1.307531 0.139199 11 6 0 2.118304 0.770910 -0.578480 12 6 0 2.117958 -0.771835 -0.577985 13 6 0 0.862613 -1.307473 0.139903 14 6 0 0.624797 -0.670884 1.472574 15 6 0 0.625144 0.671876 1.472202 16 1 0 0.845264 2.408260 0.170793 17 1 0 2.120766 1.150843 -1.618065 18 1 0 2.120415 -1.152437 -1.617321 19 1 0 0.844281 -2.408198 0.172334 20 1 0 0.348105 -1.290999 2.313517 21 1 0 0.348729 1.292596 2.312793 22 1 0 3.043723 1.157239 -0.117524 23 1 0 3.043122 -1.158283 -0.116620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361946 0.000000 3 C 2.361972 1.545509 0.000000 4 H 1.098701 2.946189 2.946234 0.000000 5 H 3.158795 1.097625 2.281054 3.894076 0.000000 6 H 3.158855 2.281111 1.097598 3.894127 2.587228 7 H 1.098422 3.166075 3.166064 1.862691 3.724683 8 O 1.443977 2.381188 1.446270 2.083805 3.178894 9 O 1.443954 1.446312 2.381240 2.083810 2.028587 10 C 3.471814 2.631483 1.697967 3.558791 3.467943 11 C 4.620083 2.989038 2.559390 4.809817 3.459617 12 C 4.619890 2.559160 2.988993 4.809619 2.824361 13 C 3.471306 1.697514 2.631153 3.558314 2.293362 14 C 3.259123 2.527755 2.909393 2.899333 3.467825 15 C 3.259409 2.909586 2.527888 2.899648 3.937086 16 H 4.002151 3.568175 2.299548 4.069998 4.363912 17 H 5.004112 3.292059 2.697853 5.393648 3.501717 18 H 5.003992 2.697717 3.292099 5.393515 2.510578 19 H 4.001574 2.299196 3.567928 4.069383 2.565433 20 H 3.594412 3.272300 3.834138 2.993201 4.165063 21 H 3.594873 3.834386 3.272499 2.993747 4.902400 22 H 5.531639 4.035583 3.564846 5.576881 4.530093 23 H 5.531305 3.564526 4.035513 5.576505 3.811849 6 7 8 9 10 6 H 0.000000 7 H 3.724720 0.000000 8 O 2.028611 2.062029 0.000000 9 O 3.178969 2.062015 2.315369 0.000000 10 C 2.293597 4.455471 2.600724 3.580402 0.000000 11 C 2.824527 5.592903 3.854211 4.292668 1.542096 12 C 3.459608 5.592718 4.292501 3.854033 2.532248 13 C 3.467664 4.454988 3.579885 2.600324 2.615005 14 C 3.936875 4.338571 3.427772 2.939715 2.397687 15 C 3.467820 4.338830 2.939757 3.428184 1.495886 16 H 2.565554 4.878375 2.870342 4.403580 1.101329 17 H 2.510701 5.854779 4.059003 4.669920 2.166506 18 H 3.501831 5.854671 4.669863 4.058864 3.273704 19 H 4.363753 4.877832 4.403090 2.869859 3.715926 20 H 4.902144 4.594745 4.099378 3.290058 3.427163 21 H 4.165104 4.595175 3.290236 4.099901 2.233723 22 H 3.812069 6.540675 4.748600 5.283010 2.200621 23 H 4.530109 6.540356 5.282771 4.748272 3.301106 11 12 13 14 15 11 C 0.000000 12 C 1.542745 0.000000 13 C 2.532294 1.542129 0.000000 14 C 2.918246 2.538604 1.495933 0.000000 15 C 2.538628 2.918228 2.397756 1.342760 0.000000 16 H 2.205212 3.506197 3.715902 3.350279 2.181089 17 H 1.106839 2.185970 3.273640 3.886987 3.466417 18 H 2.185968 1.106835 2.166550 3.466442 3.887043 19 H 3.506221 2.205202 1.101355 2.181068 3.350303 20 H 3.968466 3.429678 2.233738 1.080872 2.153471 21 H 3.429725 3.968455 3.427227 2.153470 1.080876 22 H 1.103690 2.188696 3.301260 3.423689 2.934677 23 H 2.188695 1.103689 2.200610 2.934518 3.423515 16 17 18 19 20 16 H 0.000000 17 H 2.531406 0.000000 18 H 4.183530 2.303279 0.000000 19 H 4.816458 4.183505 2.531466 0.000000 20 H 4.303829 4.956032 4.314136 2.465560 0.000000 21 H 2.465647 4.314146 4.956092 4.303837 2.583595 22 H 2.545860 1.761680 2.904564 4.199274 4.378377 23 H 4.199216 2.904675 1.761682 2.545719 3.631294 21 22 23 21 H 0.000000 22 H 3.631495 0.000000 23 H 4.378197 2.315522 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): 2.0072589 1.1253090 1.0280358 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 385.0216040911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000273 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953329090500E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-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 0.006587212 0.000003656 -0.001734363 2 6 0.028651349 -0.007946992 0.026935790 3 6 0.028705119 0.007984725 0.026967921 4 1 0.000223678 -0.000000141 -0.000086540 5 1 -0.000311114 0.002323709 0.000103202 6 1 -0.000312488 -0.002323608 0.000104692 7 1 0.000587968 0.000000391 -0.000336224 8 8 0.007092297 -0.002276947 -0.002050757 9 8 0.007092675 0.002284020 -0.002054687 10 6 -0.035860756 -0.010150101 -0.025525817 11 6 -0.004659729 -0.000243687 -0.000055155 12 6 -0.004650937 0.000242203 -0.000053123 13 6 -0.035783242 0.010112461 -0.025484956 14 6 -0.001097520 0.001013430 -0.000325158 15 6 -0.001098420 -0.001020887 -0.000324976 16 1 -0.001364261 -0.000560323 -0.000857812 17 1 0.001670841 0.000091894 0.000118414 18 1 0.001669872 -0.000093202 0.000119059 19 1 -0.001359661 0.000558219 -0.000855589 20 1 0.003975247 -0.000830736 0.000405888 21 1 0.003977035 0.000828726 0.000405415 22 1 -0.001868449 0.000472516 0.002293110 23 1 -0.001866716 -0.000469326 0.002291666 ------------------------------------------------------------------- Cartesian Forces: Max 0.035860756 RMS 0.010485034 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 = 0.001656922 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.09380 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344954 0.000251 0.316907 2 6 0 -0.417398 -0.776105 -0.811048 3 6 0 -0.417259 0.775717 -0.811506 4 1 0 -2.193599 0.000525 1.405199 5 1 0 -0.381261 -1.282120 -1.786805 6 1 0 -0.381002 1.281221 -1.787498 7 1 0 -3.389799 0.000287 -0.022380 8 8 0 -1.700307 1.156981 -0.256620 9 8 0 -1.700570 -1.156888 -0.256036 10 6 0 0.847773 1.303288 0.128381 11 6 0 2.115964 0.770803 -0.578438 12 6 0 2.115622 -0.771729 -0.577941 13 6 0 0.847121 -1.303247 0.129105 14 6 0 0.624432 -0.670481 1.472241 15 6 0 0.624778 0.671469 1.471868 16 1 0 0.837633 2.405509 0.166084 17 1 0 2.129727 1.151553 -1.617270 18 1 0 2.129370 -1.153153 -1.616522 19 1 0 0.836676 -2.405460 0.167638 20 1 0 0.369508 -1.295477 2.315671 21 1 0 0.370141 1.297065 2.314943 22 1 0 3.033481 1.159625 -0.104825 23 1 0 3.032891 -1.160651 -0.103931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364420 0.000000 3 C 2.364460 1.551822 0.000000 4 H 1.098767 2.944452 2.944502 0.000000 5 H 3.150582 1.099754 2.277542 3.888269 0.000000 6 H 3.150637 2.277580 1.099732 3.888317 2.563341 7 H 1.098552 3.171742 3.171751 1.862492 3.716055 8 O 1.443097 2.385386 1.448956 2.083836 3.167106 9 O 1.443075 1.448986 2.385455 2.083839 2.024725 10 C 3.453542 2.609034 1.661934 3.546463 3.444241 11 C 4.614670 2.977407 2.543927 4.806296 3.451199 12 C 4.614482 2.543727 2.977352 4.806101 2.820687 13 C 3.453074 1.661559 2.608736 3.546015 2.275979 14 C 3.256060 2.511966 2.896914 2.897593 3.465097 15 C 3.256344 2.897120 2.512072 2.897906 3.930339 16 H 3.992102 3.557044 2.277424 4.062970 4.347193 17 H 5.008923 3.294497 2.697711 5.399198 3.500938 18 H 5.008799 2.697589 3.294528 5.399059 2.519702 19 H 3.991553 2.277131 3.556819 4.062375 2.562246 20 H 3.611409 3.265783 3.832504 3.012988 4.170628 21 H 3.611871 3.832763 3.265959 3.013538 4.903176 22 H 5.518113 4.019250 3.543217 5.562918 4.522349 23 H 5.517791 3.542935 4.019169 5.562554 3.808314 6 7 8 9 10 6 H 0.000000 7 H 3.716086 0.000000 8 O 2.024744 2.060872 0.000000 9 O 3.167177 2.060860 2.313869 0.000000 10 C 2.276174 4.435939 2.581151 3.562905 0.000000 11 C 2.820849 5.587156 3.849236 4.287874 1.546429 12 C 3.451197 5.586977 4.287713 3.849063 2.532198 13 C 3.444000 4.435498 3.562429 2.580792 2.606535 14 C 3.930132 4.335651 3.425345 2.937544 2.398250 15 C 3.465091 4.335907 2.937586 3.425752 1.501292 16 H 2.562338 4.867422 2.859832 4.394466 1.102912 17 H 2.519832 5.859544 4.064549 4.674722 2.171112 18 H 3.501054 5.859432 4.674664 4.064403 3.274337 19 H 4.347058 4.866910 4.394003 2.859379 3.708972 20 H 4.902922 4.612795 4.112830 3.304256 3.430241 21 H 4.170671 4.613227 3.304438 4.113351 2.238130 22 H 3.808526 6.527586 4.736221 5.272602 2.202803 23 H 4.522367 6.527279 5.272371 4.735906 3.301470 11 12 13 14 15 11 C 0.000000 12 C 1.542531 0.000000 13 C 2.532244 1.546454 0.000000 14 C 2.916719 2.537153 1.501332 0.000000 15 C 2.537175 2.916702 2.398322 1.341950 0.000000 16 H 2.204701 3.504521 3.708953 3.348614 2.181118 17 H 1.106495 2.186187 3.274286 3.889832 3.469600 18 H 2.186185 1.106491 2.171153 3.469620 3.889883 19 H 3.504547 2.204692 1.102935 2.181098 3.348642 20 H 3.961754 3.419974 2.238134 1.080269 2.155468 21 H 3.420015 3.961741 3.430309 2.155469 1.080272 22 H 1.103327 2.190076 3.301610 3.411736 2.919949 23 H 2.190075 1.103327 2.202778 2.919805 3.411571 16 17 18 19 20 16 H 0.000000 17 H 2.534219 0.000000 18 H 4.184536 2.304706 0.000000 19 H 4.810969 4.184520 2.534276 0.000000 20 H 4.305481 4.955235 4.310396 2.462591 0.000000 21 H 2.462680 4.310408 4.955287 4.305492 2.592542 22 H 2.539166 1.761910 2.907162 4.196429 4.356958 23 H 4.196375 2.907264 1.761913 2.539027 3.600870 21 22 23 21 H 0.000000 22 H 3.601048 0.000000 23 H 4.356783 2.320277 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): 2.0137100 1.1308303 1.0320857 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 385.4681992156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101572387459 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006502032 0.000004382 -0.001590005 2 6 0.022573253 -0.005436017 0.021770039 3 6 0.022624066 0.005471445 0.021803752 4 1 0.000251332 -0.000000179 -0.000083500 5 1 -0.000026472 0.002004346 0.000164635 6 1 -0.000027169 -0.002003607 0.000166634 7 1 0.000586126 0.000000533 -0.000323438 8 8 0.007367665 -0.001977975 -0.001747573 9 8 0.007366627 0.001986600 -0.001752593 10 6 -0.029976290 -0.007775451 -0.020340232 11 6 -0.005233445 -0.000194677 0.000231293 12 6 -0.005221754 0.000193212 0.000233922 13 6 -0.029897433 0.007737856 -0.020296496 14 6 -0.000489932 0.000633410 -0.000980127 15 6 -0.000492746 -0.000642135 -0.000983361 16 1 -0.001355928 -0.000427597 -0.000819352 17 1 0.001530454 0.000150535 0.000197372 18 1 0.001529236 -0.000151733 0.000197979 19 1 -0.001351464 0.000425395 -0.000817159 20 1 0.003706977 -0.000705749 0.000266069 21 1 0.003708575 0.000704021 0.000265105 22 1 -0.001838139 0.000365331 0.002219535 23 1 -0.001835571 -0.000361946 0.002217500 ------------------------------------------------------------------- Cartesian Forces: Max 0.029976290 RMS 0.008562077 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002178042 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 3.35157 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341208 0.000253 0.316036 2 6 0 -0.406069 -0.778580 -0.799968 3 6 0 -0.405902 0.778211 -0.800408 4 1 0 -2.191725 0.000523 1.404645 5 1 0 -0.380712 -1.269580 -1.786030 6 1 0 -0.380457 1.268688 -1.786710 7 1 0 -3.385763 0.000291 -0.024552 8 8 0 -1.697063 1.156205 -0.257308 9 8 0 -1.697327 -1.156107 -0.256727 10 6 0 0.832096 1.299503 0.118060 11 6 0 2.112748 0.770709 -0.578173 12 6 0 2.112414 -0.771636 -0.577674 13 6 0 0.831490 -1.299484 0.118810 14 6 0 0.624369 -0.670174 1.471501 15 6 0 0.624712 0.671157 1.471125 16 1 0 0.828365 2.403109 0.160662 17 1 0 2.139730 1.152838 -1.615744 18 1 0 2.139364 -1.154447 -1.614991 19 1 0 0.827439 -2.403075 0.162231 20 1 0 0.394053 -1.300144 2.317560 21 1 0 0.394696 1.301721 2.316824 22 1 0 3.021231 1.161758 -0.089738 23 1 0 3.020662 -1.162759 -0.088861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365758 0.000000 3 C 2.365814 1.556791 0.000000 4 H 1.098824 2.942089 2.942145 0.000000 5 H 3.142404 1.101835 2.272781 3.882439 0.000000 6 H 3.142453 2.272800 1.101820 3.882483 2.538268 7 H 1.098678 3.175923 3.175954 1.862345 3.707520 8 O 1.442176 2.388418 1.450839 2.083837 3.155028 9 O 1.442155 1.450857 2.388504 2.083838 2.021167 10 C 3.434691 2.587326 1.627257 3.533573 3.420036 11 C 4.607704 2.965456 2.528446 4.801379 3.440791 12 C 4.607524 2.528283 2.965392 4.801190 2.814915 13 C 3.434272 1.626974 2.587067 3.533160 2.258040 14 C 3.252571 2.496623 2.884588 2.895632 3.461356 15 C 3.252848 2.884807 2.496695 2.895943 3.922549 16 H 3.980459 3.545389 2.255519 4.054733 4.328986 17 H 5.013884 3.298023 2.699140 5.404820 3.499962 18 H 5.013754 2.699030 3.298043 5.404673 2.528496 19 H 3.979946 2.255295 3.545192 4.054162 2.557374 20 H 3.630260 3.260554 3.831607 3.035029 4.176200 21 H 3.630722 3.831876 3.260698 3.035582 4.903698 22 H 5.501772 4.001964 3.520994 5.545859 4.512430 23 H 5.501471 3.520760 4.001875 5.545517 3.802780 6 7 8 9 10 6 H 0.000000 7 H 3.707546 0.000000 8 O 2.021181 2.059616 0.000000 9 O 3.155095 2.059606 2.312312 0.000000 10 C 2.258181 4.415724 2.560875 3.545203 0.000000 11 C 2.815069 5.579754 3.842684 4.281660 1.550623 12 C 3.440798 5.579584 4.281509 3.842518 2.532366 13 C 3.419843 4.415335 3.544778 2.560566 2.598987 14 C 3.922346 4.332303 3.422497 2.934820 2.398871 15 C 3.461343 4.332553 2.934858 3.422898 1.506191 16 H 2.557425 4.854556 2.847325 4.384217 1.104435 17 H 2.528634 5.864412 4.070177 4.679867 2.176578 18 H 3.500080 5.864294 4.679806 4.070022 3.276322 19 H 4.328883 4.854083 4.383788 2.846910 3.702845 20 H 4.903447 4.632885 4.127513 3.319875 3.433344 21 H 4.176236 4.633317 3.320058 4.128031 2.241849 22 H 3.802976 6.511745 4.721272 5.259769 2.203285 23 H 4.512453 6.511459 5.259553 4.720979 3.300814 11 12 13 14 15 11 C 0.000000 12 C 1.542345 0.000000 13 C 2.532411 1.550639 0.000000 14 C 2.914203 2.534500 1.506221 0.000000 15 C 2.534518 2.914187 2.398945 1.341331 0.000000 16 H 2.204597 3.503274 3.702831 3.347385 2.181386 17 H 1.106030 2.186763 3.276286 3.892399 3.472183 18 H 2.186762 1.106028 2.176611 3.472199 3.892443 19 H 3.503302 2.204589 1.104453 2.181369 3.347417 20 H 3.953178 3.408000 2.241842 1.079687 2.157703 21 H 3.408032 3.953161 3.433413 2.157705 1.079688 22 H 1.103100 2.191356 3.300935 3.396821 2.901773 23 H 2.191355 1.103100 2.203246 2.901653 3.396672 16 17 18 19 20 16 H 0.000000 17 H 2.537415 0.000000 18 H 4.186630 2.307285 0.000000 19 H 4.806185 4.186624 2.537467 0.000000 20 H 4.307542 4.953321 4.304916 2.459619 0.000000 21 H 2.459707 4.304927 4.953362 4.307558 2.601865 22 H 2.532254 1.762332 2.910136 4.193358 4.331063 23 H 4.193310 2.910224 1.762336 2.532125 3.564942 21 22 23 21 H 0.000000 22 H 3.565083 0.000000 23 H 4.330898 2.324518 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): 2.0202511 1.1369189 1.0365385 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 385.9591817848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000379 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106534118793 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.31D-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=4.67D-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 0.006158900 0.000005127 -0.001360740 2 6 0.015564031 -0.002927512 0.015493083 3 6 0.015604053 0.002956503 0.015522546 4 1 0.000279167 -0.000000180 -0.000076255 5 1 0.000153471 0.001615533 0.000129661 6 1 0.000153184 -0.001614307 0.000131741 7 1 0.000559396 0.000000661 -0.000291064 8 8 0.007211725 -0.001533580 -0.001374540 9 8 0.007209480 0.001543968 -0.001380716 10 6 -0.022826336 -0.004914407 -0.014429342 11 6 -0.005534249 -0.000098843 0.000654511 12 6 -0.005519893 0.000097440 0.000657654 13 6 -0.022754937 0.004880520 -0.014388652 14 6 0.000230040 0.000319056 -0.001369434 15 6 0.000224924 -0.000328914 -0.001375941 16 1 -0.001268158 -0.000256636 -0.000714770 17 1 0.001308990 0.000196898 0.000279054 18 1 0.001307695 -0.000197909 0.000279548 19 1 -0.001264015 0.000254569 -0.000712720 20 1 0.003302144 -0.000532792 0.000139529 21 1 0.003303339 0.000531413 0.000138074 22 1 -0.001703151 0.000220610 0.002025629 23 1 -0.001699797 -0.000217219 0.002023144 ------------------------------------------------------------------- Cartesian Forces: Max 0.022826336 RMS 0.006318498 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 = 0.000006689 at pt 19 Maximum DWI gradient std dev = 0.003336580 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.60922 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336367 0.000258 0.315054 2 6 0 -0.396158 -0.780088 -0.789998 3 6 0 -0.395964 0.779740 -0.790416 4 1 0 -2.188802 0.000522 1.403970 5 1 0 -0.378766 -1.256214 -1.785706 6 1 0 -0.378512 1.255335 -1.786368 7 1 0 -3.380527 0.000298 -0.027129 8 8 0 -1.692786 1.155451 -0.258018 9 8 0 -1.693051 -1.155346 -0.257441 10 6 0 0.816358 1.296683 0.108616 11 6 0 2.108121 0.770678 -0.577364 12 6 0 2.107799 -0.771606 -0.576863 13 6 0 0.815805 -1.296689 0.109396 14 6 0 0.624954 -0.669971 1.470259 15 6 0 0.625292 0.670945 1.469877 16 1 0 0.816667 2.401526 0.154452 17 1 0 2.151119 1.155024 -1.612908 18 1 0 2.150741 -1.156641 -1.612150 19 1 0 0.815779 -2.401511 0.156040 20 1 0 0.423674 -1.304885 2.319371 21 1 0 0.424326 1.306451 2.318619 22 1 0 3.006169 1.163179 -0.071124 23 1 0 3.005635 -1.164148 -0.070273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365268 0.000000 3 C 2.365337 1.559828 0.000000 4 H 1.098869 2.938778 2.938839 0.000000 5 H 3.134344 1.103826 2.266275 3.876808 0.000000 6 H 3.134387 2.266277 1.103818 3.876848 2.511549 7 H 1.098798 3.177645 3.177695 1.862325 3.698916 8 O 1.441207 2.389678 1.451328 2.083769 3.142707 9 O 1.441189 1.451333 2.389781 2.083767 2.018196 10 C 3.415114 2.567231 1.595372 3.519795 3.396182 11 C 4.598198 2.953219 2.513148 4.793992 3.428263 12 C 4.598033 2.513026 2.953153 4.793814 2.806983 13 C 3.414755 1.595192 2.567022 3.519422 2.240546 14 C 3.248558 2.482651 2.873080 2.893298 3.457230 15 C 3.248825 2.873306 2.482685 2.893602 3.914191 16 H 3.966549 3.533497 2.234602 4.044621 4.309563 17 H 5.018770 3.303098 2.702769 5.410114 3.499177 18 H 5.018632 2.702669 3.303108 5.409957 2.537408 19 H 3.966082 2.234455 3.533335 4.044081 2.551278 20 H 3.652193 3.258176 3.832524 3.060568 4.183053 21 H 3.652648 3.832798 3.258282 3.061122 4.904864 22 H 5.481260 3.983579 3.498417 5.524074 4.500116 23 H 5.480994 3.498242 3.983489 5.523768 3.795438 6 7 8 9 10 6 H 0.000000 7 H 3.698936 0.000000 8 O 2.018203 2.058193 0.000000 9 O 3.142771 2.058186 2.310797 0.000000 10 C 2.240622 4.394642 2.539718 3.527545 0.000000 11 C 2.807120 5.569694 3.833656 4.273269 1.554317 12 C 3.428285 5.569539 4.273132 3.833504 2.532888 13 C 3.396047 4.394316 3.527181 2.539469 2.593372 14 C 3.913996 4.328430 3.419214 2.931499 2.399674 15 C 3.457204 4.328669 2.931527 3.419602 1.510326 16 H 2.551273 4.838936 2.831994 4.372606 1.105794 17 H 2.537555 5.869172 4.075700 4.685375 2.182956 18 H 3.499300 5.869047 4.685311 4.075534 3.280306 19 H 4.309501 4.838514 4.372221 2.831629 3.698498 20 H 4.904622 4.656341 4.144344 3.338090 3.436538 21 H 4.183070 4.656766 3.338266 4.144854 2.244526 22 H 3.795606 6.491850 4.702677 5.243372 2.201228 23 H 4.500148 6.491598 5.243181 4.702420 3.298579 11 12 13 14 15 11 C 0.000000 12 C 1.542285 0.000000 13 C 2.532928 1.554321 0.000000 14 C 2.909986 2.529796 1.510347 0.000000 15 C 2.529807 2.909970 2.399747 1.340916 0.000000 16 H 2.205237 3.502943 3.698490 3.346969 2.182173 17 H 1.105405 2.187960 3.280288 3.894317 3.473621 18 H 2.187958 1.105403 2.182977 3.473633 3.894349 19 H 3.502972 2.205233 1.105806 2.182159 3.347004 20 H 3.941623 3.392467 2.244509 1.079175 2.160137 21 H 3.392482 3.941601 3.436605 2.160141 1.079175 22 H 1.103099 2.192313 3.298672 3.377350 2.878464 23 H 2.192311 1.103100 2.201182 2.878384 3.377227 16 17 18 19 20 16 H 0.000000 17 H 2.541278 0.000000 18 H 4.190607 2.311665 0.000000 19 H 4.803038 4.190614 2.541323 0.000000 20 H 4.310313 4.949548 4.296696 2.456895 0.000000 21 H 2.456978 4.296702 4.949573 4.310332 2.611336 22 H 2.525531 1.763030 2.913432 4.190040 4.298266 23 H 4.190001 2.913499 1.763033 2.525421 3.520898 21 22 23 21 H 0.000000 22 H 3.520982 0.000000 23 H 4.298118 2.327328 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): 2.0265441 1.1438110 1.0415561 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 386.4995848798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110058685677 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-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=2.95D-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 0.005409346 0.000005656 -0.001002257 2 6 0.008201982 -0.000734548 0.008371574 3 6 0.008222568 0.000752177 0.008389477 4 1 0.000303920 -0.000000114 -0.000061661 5 1 0.000209784 0.001134586 0.000014986 6 1 0.000209481 -0.001133319 0.000016507 7 1 0.000491230 0.000000727 -0.000223745 8 8 0.006364166 -0.000899542 -0.000920588 9 8 0.006361350 0.000911707 -0.000927787 10 6 -0.014823783 -0.001833191 -0.008201456 11 6 -0.005372309 0.000053667 0.001241680 12 6 -0.005356486 -0.000054743 0.001244932 13 6 -0.014770853 0.001807877 -0.008171251 14 6 0.001083182 0.000054481 -0.001391639 15 6 0.001075670 -0.000065090 -0.001400452 16 1 -0.001076888 -0.000066959 -0.000531394 17 1 0.000983112 0.000213033 0.000355026 18 1 0.000982058 -0.000213762 0.000355308 19 1 -0.001073422 0.000065362 -0.000529735 20 1 0.002705158 -0.000294723 0.000030076 21 1 0.002705640 0.000293687 0.000028304 22 1 -0.001419355 0.000041329 0.001658305 23 1 -0.001415550 -0.000038298 0.001655791 ------------------------------------------------------------------- Cartesian Forces: Max 0.014823783 RMS 0.003936161 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 = 0.000005902 at pt 28 Maximum DWI gradient std dev = 0.006072547 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 = 0.25717 NET REACTION COORDINATE UP TO THIS POINT = 3.86639 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329716 0.000266 0.314044 2 6 0 -0.389224 -0.780208 -0.783303 3 6 0 -0.389016 0.779875 -0.783707 4 1 0 -2.183555 0.000521 1.403182 5 1 0 -0.375767 -1.242713 -1.787339 6 1 0 -0.375522 1.241849 -1.787985 7 1 0 -3.373432 0.000310 -0.029811 8 8 0 -1.687051 1.154963 -0.258698 9 8 0 -1.687319 -1.154844 -0.258129 10 6 0 0.801039 1.295985 0.101064 11 6 0 2.101093 0.770857 -0.575063 12 6 0 2.100793 -0.771786 -0.574558 13 6 0 0.800543 -1.296019 0.101877 14 6 0 0.627226 -0.669915 1.468439 15 6 0 0.627552 0.670874 1.468044 16 1 0 0.801308 2.401769 0.147804 17 1 0 2.163738 1.158556 -1.607481 18 1 0 2.163348 -1.160182 -1.606718 19 1 0 0.800467 -2.401776 0.149413 20 1 0 0.461092 -1.308914 2.321673 21 1 0 0.461743 1.310467 2.320893 22 1 0 2.987667 1.162678 -0.047716 23 1 0 2.987188 -1.163601 -0.046903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361953 0.000000 3 C 2.362025 1.560083 0.000000 4 H 1.098902 2.934259 2.934321 0.000000 5 H 3.127095 1.105523 2.257945 3.872099 0.000000 6 H 3.127128 2.257939 1.105522 3.872134 2.484562 7 H 1.098899 3.175289 3.175346 1.862599 3.690530 8 O 1.440270 2.388400 1.449559 2.083529 3.131304 9 O 1.440255 1.449556 2.388506 2.083524 2.016525 10 C 3.394978 2.551354 1.570165 3.504502 3.375785 11 C 4.584364 2.941231 2.498851 4.781744 3.414515 12 C 4.584222 2.498766 2.941181 4.781584 2.797492 13 C 3.394686 1.570079 2.551204 3.504176 2.226137 14 C 3.244268 2.472989 2.864751 2.890369 3.454589 15 C 3.244513 2.864967 2.472989 2.890657 3.907171 16 H 3.949451 3.522685 2.217008 4.031299 4.290983 17 H 5.022452 3.309938 2.708977 5.413325 3.499647 18 H 5.022309 2.708877 3.309944 5.413159 2.546869 19 H 3.949045 2.216936 3.522568 4.030801 2.545184 20 H 3.678741 3.262428 3.837851 3.090696 4.193887 21 H 3.679173 3.838112 3.262493 3.091238 4.908944 22 H 5.454964 3.964755 3.477097 5.495202 4.486076 23 H 5.454753 3.476985 3.964685 5.494953 3.787458 6 7 8 9 10 6 H 0.000000 7 H 3.690537 0.000000 8 O 2.016526 2.056574 0.000000 9 O 3.131359 2.056572 2.309807 0.000000 10 C 2.226148 4.372884 2.517917 3.511055 0.000000 11 C 2.797612 5.555310 3.820688 4.261553 1.556614 12 C 3.414567 5.555180 4.261443 3.820557 2.534068 13 C 3.375720 4.372629 3.510762 2.517736 2.592004 14 C 3.907000 4.324259 3.416001 2.928022 2.400977 15 C 3.454547 4.324477 2.928031 3.416365 1.513108 16 H 2.545118 4.819441 2.812774 4.359765 1.106772 17 H 2.547030 5.872890 4.080172 4.690758 2.189740 18 H 3.499782 5.872760 4.690696 4.079995 3.287121 19 H 4.290975 4.819084 4.359437 2.812474 3.698077 20 H 4.908727 4.684775 4.164555 3.360771 3.439791 21 H 4.193877 4.685178 3.360921 4.165043 2.245657 22 H 3.787591 6.466452 4.679483 5.222133 2.195734 23 H 4.486131 6.466256 5.221983 4.679285 3.294041 11 12 13 14 15 11 C 0.000000 12 C 1.542642 0.000000 13 C 2.534098 1.556610 0.000000 14 C 2.902415 2.521035 1.513121 0.000000 15 C 2.521033 2.902401 2.401042 1.340789 0.000000 16 H 2.207228 3.504557 3.698073 3.348078 2.183856 17 H 1.104591 2.190230 3.287117 3.894285 3.472255 18 H 2.190228 1.104590 2.189745 3.472265 3.894303 19 H 3.504581 2.207227 1.106778 2.183846 3.348113 20 H 3.925064 3.371243 2.245637 1.078855 2.162394 21 H 3.371233 3.925035 3.439853 2.162401 1.078854 22 H 1.103464 2.192317 3.294097 3.350941 2.847726 23 H 2.192315 1.103465 2.195696 2.847702 3.350857 16 17 18 19 20 16 H 0.000000 17 H 2.546138 0.000000 18 H 4.197738 2.318739 0.000000 19 H 4.803545 4.197754 2.546172 0.000000 20 H 4.314003 4.942232 4.283929 2.455246 0.000000 21 H 2.455313 4.283922 4.942236 4.314025 2.619382 22 H 2.520663 1.764013 2.916447 4.186649 4.255156 23 H 4.186628 2.916485 1.764014 2.520587 3.465895 21 22 23 21 H 0.000000 22 H 3.465898 0.000000 23 H 4.255038 2.326279 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): 2.0313961 1.1516925 1.0472280 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 387.0676448949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000581 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112176500176 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-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 0.004057609 0.000005392 -0.000468504 2 6 0.002212636 0.000417777 0.001702173 3 6 0.002212224 -0.000413780 0.001704556 4 1 0.000313010 0.000000041 -0.000034913 5 1 0.000134437 0.000564031 -0.000119421 6 1 0.000133704 -0.000563560 -0.000119091 7 1 0.000357038 0.000000630 -0.000096671 8 8 0.004467415 -0.000120114 -0.000433004 9 8 0.004465150 0.000133216 -0.000440456 10 6 -0.007437876 0.000587764 -0.002933147 11 6 -0.004392892 0.000228157 0.001888319 12 6 -0.004378749 -0.000228275 0.001890856 13 6 -0.007410152 -0.000601043 -0.002917956 14 6 0.001939587 -0.000138840 -0.000927648 15 6 0.001930372 0.000128553 -0.000936203 16 1 -0.000765580 0.000076413 -0.000276826 17 1 0.000549307 0.000161464 0.000394497 18 1 0.000548972 -0.000161830 0.000394493 19 1 -0.000763273 -0.000077269 -0.000275903 20 1 0.001866029 -0.000002915 -0.000069557 21 1 0.001865444 0.000002088 -0.000071093 22 1 -0.000953870 -0.000121127 0.001073587 23 1 -0.000950545 0.000123226 0.001071911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007437876 RMS 0.001979306 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 = 0.000003527 at pt 33 Maximum DWI gradient std dev = 0.012568860 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 = 0.25520 NET REACTION COORDINATE UP TO THIS POINT = 4.12158 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321262 0.000279 0.313697 2 6 0 -0.387171 -0.779410 -0.784181 3 6 0 -0.386975 0.779077 -0.784591 4 1 0 -2.173784 0.000525 1.402699 5 1 0 -0.373688 -1.233765 -1.792855 6 1 0 -0.373471 1.232894 -1.793508 7 1 0 -3.365112 0.000326 -0.029899 8 8 0 -1.680786 1.155326 -0.259279 9 8 0 -1.681058 -1.155182 -0.258724 10 6 0 0.787626 1.298469 0.096929 11 6 0 2.091654 0.771463 -0.569489 12 6 0 2.091386 -0.772390 -0.568978 13 6 0 0.787181 -1.298525 0.097769 14 6 0 0.633145 -0.670028 1.466559 15 6 0 0.633446 0.670961 1.466145 16 1 0 0.782882 2.404629 0.142849 17 1 0 2.174269 1.162512 -1.598328 18 1 0 2.173883 -1.164145 -1.597559 19 1 0 0.782094 -2.404654 0.144474 20 1 0 0.503841 -1.310094 2.325204 21 1 0 0.504457 1.311626 2.324389 22 1 0 2.968810 1.159223 -0.022564 23 1 0 2.968399 -1.160095 -0.021786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356684 0.000000 3 C 2.356742 1.558487 0.000000 4 H 1.098942 2.929630 2.929687 0.000000 5 H 3.123055 1.106365 2.251290 3.869804 0.000000 6 H 3.123066 2.251288 1.106366 3.869832 2.466660 7 H 1.098946 3.169395 3.169435 1.863223 3.685053 8 O 1.439669 2.385826 1.446189 2.082974 3.125399 9 O 1.439659 1.446185 2.385906 2.082970 2.017164 10 C 3.376014 2.544422 1.557733 3.487068 3.366325 11 C 4.566024 2.931873 2.487957 4.762125 3.405214 12 C 4.565917 2.487892 2.931861 4.761994 2.790580 13 C 3.375787 1.557698 2.544333 3.486788 2.219521 14 C 3.241438 2.473629 2.865000 2.886620 3.457643 15 C 3.241643 2.865172 2.473613 2.886876 3.906839 16 H 3.930114 3.516605 2.207063 4.013578 4.280481 17 H 5.021595 3.315852 2.714619 5.409430 3.503152 18 H 5.021465 2.714517 3.315874 5.409271 2.555994 19 H 3.929778 2.207034 3.516536 4.013132 2.541665 20 H 3.707350 3.277774 3.850845 3.120643 4.211211 21 H 3.707722 3.851057 3.277806 3.121133 4.919538 22 H 5.425964 3.949807 3.462151 5.460790 4.475781 23 H 5.425820 3.462083 3.949783 5.460608 3.783075 6 7 8 9 10 6 H 0.000000 7 H 3.685032 0.000000 8 O 2.017163 2.055139 0.000000 9 O 3.125421 2.055140 2.310509 0.000000 10 C 2.219504 4.352757 2.498085 3.498756 0.000000 11 C 2.790697 5.537338 3.804587 4.247575 1.556386 12 C 3.405314 5.537244 4.247503 3.804487 2.536075 13 C 3.366323 4.352569 3.498533 2.497967 2.596994 14 C 3.906716 4.321438 3.415364 2.927031 2.403067 15 C 3.457599 4.321617 2.927007 3.415685 1.514031 16 H 2.541573 4.797538 2.791437 4.347932 1.107123 17 H 2.556175 5.873278 4.080998 4.693590 2.194347 18 H 3.503314 5.873161 4.693550 4.080824 3.295067 19 H 4.280521 4.797255 4.347672 2.791212 3.703432 20 H 4.919375 4.715136 4.186937 3.387397 3.442432 21 H 4.211179 4.715480 3.387485 4.187372 2.245425 22 H 3.783188 6.439074 4.655619 5.199376 2.188888 23 H 4.475879 6.438944 5.199278 4.655492 3.288525 11 12 13 14 15 11 C 0.000000 12 C 1.543853 0.000000 13 C 2.536086 1.556381 0.000000 14 C 2.889746 2.506064 1.514041 0.000000 15 C 2.506048 2.889737 2.403116 1.340990 0.000000 16 H 2.210778 3.508893 3.703431 3.350842 2.186103 17 H 1.103746 2.193234 3.295066 3.889318 3.465076 18 H 2.193232 1.103746 2.194342 3.465089 3.889324 19 H 3.508904 2.210779 1.107126 2.186097 3.350868 20 H 3.902982 3.344505 2.245413 1.078738 2.163182 21 H 3.344473 3.902953 3.442479 2.163189 1.078736 22 H 1.104032 2.190792 3.288543 3.319485 2.812220 23 H 2.190793 1.104031 2.188873 2.812249 3.319444 16 17 18 19 20 16 H 0.000000 17 H 2.551569 0.000000 18 H 4.207143 2.326657 0.000000 19 H 4.809283 4.207158 2.551591 0.000000 20 H 4.317372 4.929321 4.265959 2.455823 0.000000 21 H 2.455869 4.265936 4.929310 4.317389 2.621720 22 H 2.521245 1.764748 2.917286 4.184597 4.205427 23 H 4.184596 2.917298 1.764747 2.521210 3.406597 21 22 23 21 H 0.000000 22 H 3.406531 0.000000 23 H 4.205348 2.319318 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): 2.0322261 1.1594508 1.0526758 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 387.5268842474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113283199185 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002361424 0.000003985 0.000124904 2 6 -0.000045715 0.000199360 -0.001409890 3 6 -0.000051595 -0.000202062 -0.001414649 4 1 0.000284282 0.000000151 -0.000000468 5 1 0.000016798 0.000112209 -0.000150619 6 1 0.000015952 -0.000112771 -0.000151077 7 1 0.000179254 0.000000376 0.000069223 8 8 0.001943538 0.000293704 -0.000238920 9 8 0.001941959 -0.000282863 -0.000244568 10 6 -0.003193020 0.000952257 -0.000590002 11 6 -0.002515752 0.000249292 0.001956220 12 6 -0.002507042 -0.000248171 0.001957890 13 6 -0.003181331 -0.000957451 -0.000584214 14 6 0.002089113 -0.000172560 -0.000241565 15 6 0.002080150 0.000164465 -0.000246838 16 1 -0.000420585 0.000071031 -0.000070789 17 1 0.000175917 0.000043774 0.000315161 18 1 0.000176363 -0.000043856 0.000315120 19 1 -0.000419422 -0.000071385 -0.000070574 20 1 0.000985267 0.000159940 -0.000141102 21 1 0.000983812 -0.000160514 -0.000141667 22 1 -0.000450537 -0.000116324 0.000479376 23 1 -0.000448828 0.000117412 0.000479050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193020 RMS 0.001030972 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 = 0.000000565 at pt 24 Maximum DWI gradient std dev = 0.022189357 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 = 0.25315 NET REACTION COORDINATE UP TO THIS POINT = 4.37474 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312254 0.000296 0.315850 2 6 0 -0.388301 -0.779146 -0.791442 3 6 0 -0.388125 0.778797 -0.791874 4 1 0 -2.156618 0.000535 1.403822 5 1 0 -0.374141 -1.232277 -1.800675 6 1 0 -0.373961 1.231366 -1.801359 7 1 0 -3.358360 0.000345 -0.020782 8 8 0 -1.676990 1.156097 -0.260911 9 8 0 -1.677270 -1.155920 -0.260371 10 6 0 0.776271 1.301465 0.094949 11 6 0 2.083139 0.772259 -0.560797 12 6 0 2.082904 -0.773178 -0.560278 13 6 0 0.775871 -1.301541 0.095809 14 6 0 0.642454 -0.670155 1.465619 15 6 0 0.642711 0.671054 1.465188 16 1 0 0.764893 2.407614 0.140548 17 1 0 2.180487 1.164177 -1.587399 18 1 0 2.180139 -1.165815 -1.586617 19 1 0 0.764158 -2.407656 0.142177 20 1 0 0.543921 -1.309142 2.328953 21 1 0 0.544446 1.310641 2.328105 22 1 0 2.954315 1.156273 -0.001213 23 1 0 2.953959 -1.157087 -0.000434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.352705 0.000000 3 C 2.352741 1.557943 0.000000 4 H 1.099047 2.924727 2.924780 0.000000 5 H 3.123331 1.106381 2.249954 3.868571 0.000000 6 H 3.123313 2.249954 1.106381 3.868590 2.463643 7 H 1.098935 3.165876 3.165891 1.863781 3.686860 8 O 1.439475 2.384816 1.444109 2.082475 3.126119 9 O 1.439469 1.444104 2.384852 2.082475 2.019037 10 C 3.358694 2.543789 1.554173 3.465170 3.367000 11 C 4.547957 2.927127 2.482052 4.736118 3.404950 12 C 4.547887 2.482001 2.927157 4.736018 2.790417 13 C 3.358528 1.554158 2.543752 3.464937 2.219003 14 C 3.240644 2.483679 2.873644 2.878966 3.466716 15 C 3.240789 2.873752 2.483658 2.879167 3.914399 16 H 3.910850 3.514812 2.202704 3.990629 4.279550 17 H 5.016144 3.317940 2.716458 5.395548 3.509217 18 H 5.016053 2.716376 3.317998 5.395420 2.564095 19 H 3.910588 2.202692 3.514781 3.990246 2.540061 20 H 3.731614 3.299515 3.868818 3.140705 4.231142 21 H 3.731877 3.868954 3.299517 3.141086 4.935287 22 H 5.401255 3.942511 3.455363 5.425079 4.474578 23 H 5.401164 3.455320 3.942530 5.424944 3.784543 6 7 8 9 10 6 H 0.000000 7 H 3.686801 0.000000 8 O 2.019042 2.054368 0.000000 9 O 3.126082 2.054365 2.312017 0.000000 10 C 2.218993 4.336067 2.483195 3.490682 0.000000 11 C 2.790540 5.522443 3.791548 4.236603 1.554981 12 C 3.405094 5.522386 4.236570 3.791483 2.537865 13 C 3.367043 4.335939 3.490525 2.483137 2.603007 14 C 3.914336 4.320355 3.419930 2.931916 2.404980 15 C 3.466684 4.320478 2.931843 3.420190 1.514203 16 H 2.539990 4.777257 2.773132 4.338626 1.107147 17 H 2.564273 5.872616 4.079187 4.693202 2.195670 18 H 3.509418 5.872541 4.693209 4.079047 3.299391 19 H 4.279617 4.777047 4.338435 2.772987 3.709442 20 H 4.935196 4.739599 4.209185 3.414932 3.443839 21 H 4.231102 4.739835 3.414918 4.209531 2.245175 22 H 3.784651 6.417664 4.638580 5.183144 2.184995 23 H 4.474716 6.417588 5.183084 4.638518 3.285712 11 12 13 14 15 11 C 0.000000 12 C 1.545437 0.000000 13 C 2.537859 1.554977 0.000000 14 C 2.874455 2.487925 1.514209 0.000000 15 C 2.487909 2.874452 2.405008 1.341209 0.000000 16 H 2.214507 3.513652 3.709442 3.353128 2.187520 17 H 1.103172 2.194960 3.299379 3.879593 3.453435 18 H 2.194959 1.103173 2.195666 3.453448 3.879599 19 H 3.513651 2.214509 1.107148 2.187515 3.353142 20 H 3.879700 3.317134 2.245170 1.078590 2.162643 21 H 3.317105 3.879679 3.443864 2.162647 1.078588 22 H 1.104332 2.189679 3.285709 3.291222 2.780159 23 H 2.189682 1.104331 2.184994 2.780193 3.291203 16 17 18 19 20 16 H 0.000000 17 H 2.556529 0.000000 18 H 4.213717 2.329992 0.000000 19 H 4.815271 4.213717 2.556541 0.000000 20 H 4.318822 4.912582 4.246109 2.457077 0.000000 21 H 2.457103 4.246086 4.912573 4.318830 2.619783 22 H 2.525770 1.764895 2.916324 4.185564 4.161484 23 H 4.185568 2.916330 1.764894 2.525765 3.355212 21 22 23 21 H 0.000000 22 H 3.355149 0.000000 23 H 4.161434 2.313361 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): 2.0299576 1.1649559 1.0566039 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 387.7818752956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000580 0.000000 0.000715 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113822410014 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089459 0.000002371 0.000535525 2 6 -0.000224243 0.000017136 -0.000958422 3 6 -0.000226323 -0.000019536 -0.000961410 4 1 0.000227760 0.000000122 0.000009775 5 1 -0.000011178 -0.000006026 -0.000072003 6 1 -0.000011488 0.000005542 -0.000072330 7 1 0.000065196 0.000000242 0.000173819 8 8 0.000213268 0.000045887 -0.000503984 9 8 0.000211382 -0.000040537 -0.000505867 10 6 -0.001177960 0.000241768 -0.000121152 11 6 -0.000752629 0.000108483 0.001066085 12 6 -0.000748709 -0.000107018 0.001067520 13 6 -0.001173142 -0.000244081 -0.000119508 14 6 0.001125826 -0.000109016 0.000070880 15 6 0.001119752 0.000104220 0.000068675 16 1 -0.000162434 0.000002158 -0.000011193 17 1 0.000052990 -0.000008457 0.000152900 18 1 0.000053528 0.000008490 0.000153113 19 1 -0.000161891 -0.000002341 -0.000011261 20 1 0.000394561 0.000115656 -0.000148569 21 1 0.000393277 -0.000115700 -0.000148240 22 1 -0.000148735 -0.000027025 0.000167716 23 1 -0.000148266 0.000027663 0.000167931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177960 RMS 0.000443951 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 = 0.032300591 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 = 0.25502 NET REACTION COORDINATE UP TO THIS POINT = 4.62976 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300792 0.000321 0.326060 2 6 0 -0.390391 -0.779172 -0.797889 3 6 0 -0.390223 0.778799 -0.798343 4 1 0 -2.117903 0.000559 1.410130 5 1 0 -0.374228 -1.233208 -1.806564 6 1 0 -0.374055 1.232242 -1.807284 7 1 0 -3.354819 0.000379 0.014976 8 8 0 -1.679313 1.155033 -0.268311 9 8 0 -1.679608 -1.154826 -0.267766 10 6 0 0.768435 1.302343 0.093908 11 6 0 2.079248 0.772750 -0.552336 12 6 0 2.079047 -0.773649 -0.551802 13 6 0 0.768074 -1.302439 0.094772 14 6 0 0.650628 -0.670225 1.465803 15 6 0 0.650832 0.671080 1.465362 16 1 0 0.752460 2.408442 0.139251 17 1 0 2.186613 1.164522 -1.577635 18 1 0 2.186338 -1.166158 -1.576827 19 1 0 0.751782 -2.408503 0.140860 20 1 0 0.573688 -1.308807 2.331361 21 1 0 0.574089 1.310257 2.330496 22 1 0 2.945659 1.155526 0.015698 23 1 0 2.945341 -1.156261 0.016520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349575 0.000000 3 C 2.349593 1.557971 0.000000 4 H 1.099389 2.909918 2.909964 0.000000 5 H 3.127512 1.106271 2.250542 3.861309 0.000000 6 H 3.127476 2.250541 1.106270 3.861322 2.465450 7 H 1.098975 3.171165 3.171160 1.864515 3.704547 8 O 1.439748 2.383888 1.443690 2.083827 3.126207 9 O 1.439744 1.443685 2.383890 2.083831 2.019421 10 C 3.342052 2.543793 1.553286 3.428998 3.368455 11 C 4.533539 2.927093 2.481701 4.697194 3.408299 12 C 4.533504 2.481675 2.927144 4.697123 2.793596 13 C 3.341948 1.553284 2.543788 3.428824 2.219172 14 C 3.234118 2.493970 2.882602 2.849177 3.475006 15 C 3.234194 2.882651 2.493945 2.849306 3.922061 16 H 3.893109 3.513577 2.200124 3.956263 4.279864 17 H 5.011609 3.320677 2.719588 5.367533 3.515597 18 H 5.011585 2.719565 3.320777 5.367460 2.571725 19 H 3.892935 2.200120 3.513570 3.955972 2.538046 20 H 3.741347 3.316951 3.883590 3.131735 4.245784 21 H 3.741475 3.883649 3.316923 3.131965 4.948109 22 H 5.381084 3.941345 3.454373 5.377550 4.477537 23 H 5.381023 3.454355 3.941376 5.377436 3.788020 6 7 8 9 10 6 H 0.000000 7 H 3.704467 0.000000 8 O 2.019431 2.054458 0.000000 9 O 3.126129 2.054453 2.309859 0.000000 10 C 2.219173 4.324646 2.478784 3.487320 0.000000 11 C 2.793693 5.517924 3.788614 4.233855 1.554455 12 C 3.408452 5.517904 4.233846 3.788596 2.538580 13 C 3.368514 4.324576 3.487220 2.478784 2.604782 14 C 3.922047 4.312565 3.430356 2.944503 2.405618 15 C 3.474983 4.312621 2.944386 3.430541 1.514335 16 H 2.538008 4.762768 2.765983 4.333301 1.107144 17 H 2.571837 5.882101 4.081643 4.694975 2.196425 18 H 3.515828 5.882097 4.695040 4.081581 3.300803 19 H 4.279930 4.762640 4.333179 2.765925 3.711180 20 H 4.948083 4.744763 4.231408 3.443328 3.444158 21 H 4.245738 4.744864 3.443213 4.231637 2.245030 22 H 3.788093 6.405496 4.633684 5.177950 2.183569 23 H 4.477678 6.405454 5.177899 4.633678 3.284759 11 12 13 14 15 11 C 0.000000 12 C 1.546399 0.000000 13 C 2.538570 1.554454 0.000000 14 C 2.862869 2.474229 1.514336 0.000000 15 C 2.474230 2.862864 2.405627 1.341305 0.000000 16 H 2.216788 3.516119 3.711181 3.353848 2.187996 17 H 1.102837 2.195543 3.300771 3.871442 3.444117 18 H 2.195544 1.102838 2.196426 3.444118 3.871451 19 H 3.516114 2.216791 1.107144 2.187994 3.353852 20 H 3.862033 3.296229 2.245029 1.078377 2.162373 21 H 3.296231 3.862021 3.444165 2.162374 1.078376 22 H 1.104467 2.189700 3.284771 3.271596 2.757253 23 H 2.189703 1.104467 2.183571 2.757238 3.271557 16 17 18 19 20 16 H 0.000000 17 H 2.559655 0.000000 18 H 4.216479 2.330680 0.000000 19 H 4.816945 4.216453 2.559652 0.000000 20 H 4.319172 4.898891 4.230238 2.457507 0.000000 21 H 2.457515 4.230244 4.898893 4.319173 2.619064 22 H 2.528870 1.764920 2.915977 4.187011 4.130554 23 H 4.186991 2.915995 1.764919 2.528888 3.317604 21 22 23 21 H 0.000000 22 H 3.317616 0.000000 23 H 4.130500 2.311787 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): 2.0281837 1.1669101 1.0586749 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 387.8807903337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000821 0.000000 0.001005 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008890203 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-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=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456183 0.000000810 0.000505688 2 6 -0.000048959 -0.000007257 -0.000126771 3 6 -0.000048872 0.000006514 -0.000127411 4 1 0.000120839 0.000000040 -0.000161000 5 1 0.000007300 -0.000000491 -0.000007579 6 1 0.000007379 0.000000384 -0.000007657 7 1 0.000189685 0.000000097 0.000187355 8 8 -0.000303255 -0.000196922 -0.000394430 9 8 -0.000303502 0.000197932 -0.000392951 10 6 -0.000131972 -0.000002469 0.000037055 11 6 -0.000029681 0.000021048 0.000178173 12 6 -0.000028764 -0.000020256 0.000178506 13 6 -0.000131065 0.000001852 0.000036752 14 6 0.000104302 -0.000052476 0.000077068 15 6 0.000103221 0.000050668 0.000076765 16 1 -0.000015930 -0.000010145 0.000003795 17 1 0.000009693 -0.000005527 0.000041414 18 1 0.000009872 0.000005662 0.000041642 19 1 -0.000015766 0.000010067 0.000003686 20 1 0.000051452 0.000052609 -0.000091179 21 1 0.000051146 -0.000052364 -0.000090562 22 1 -0.000026635 -0.000004932 0.000015796 23 1 -0.000026669 0.000005154 0.000015843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505688 RMS 0.000140431 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 = 0.000000238 at pt 15 Maximum DWI gradient std dev = 0.088536605 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 = 0.24024 NET REACTION COORDINATE UP TO THIS POINT = 4.87000 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285021 0.000351 0.342874 2 6 0 -0.390691 -0.779515 -0.801401 3 6 0 -0.390515 0.779124 -0.801872 4 1 0 -2.063757 0.000618 1.420097 5 1 0 -0.372223 -1.234066 -1.809639 6 1 0 -0.371994 1.233061 -1.810385 7 1 0 -3.349248 0.000407 0.069004 8 8 0 -1.683147 1.152429 -0.277491 9 8 0 -1.683434 -1.152209 -0.276867 10 6 0 0.765636 1.302320 0.093833 11 6 0 2.078546 0.772841 -0.548372 12 6 0 2.078360 -0.773710 -0.547850 13 6 0 0.765301 -1.302431 0.094673 14 6 0 0.649081 -0.670275 1.465845 15 6 0 0.649262 0.671081 1.465414 16 1 0 0.749034 2.408401 0.139223 17 1 0 2.189351 1.164598 -1.573217 18 1 0 2.189103 -1.166186 -1.572426 19 1 0 0.748407 -2.408478 0.140780 20 1 0 0.575487 -1.308876 2.331443 21 1 0 0.575840 1.310260 2.330599 22 1 0 2.943051 1.155543 0.022579 23 1 0 2.942754 -1.156235 0.023387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346496 0.000000 3 C 2.346504 1.558639 0.000000 4 H 1.099713 2.888393 2.888418 0.000000 5 H 3.133032 1.106120 2.251413 3.849276 0.000000 6 H 3.133013 2.251413 1.106119 3.849285 2.467127 7 H 1.098902 3.181029 3.181026 1.864924 3.730402 8 O 1.440274 2.382715 1.444032 2.086466 3.124317 9 O 1.440271 1.444029 2.382711 2.086466 2.018753 10 C 3.326207 2.544125 1.553289 3.385095 3.369151 11 C 4.520152 2.927621 2.482049 4.650793 3.409507 12 C 4.520138 2.482042 2.927655 4.650756 2.794529 13 C 3.326155 1.553289 2.544125 3.385004 2.219242 14 C 3.212438 2.496691 2.885144 2.794938 3.477027 15 C 3.212474 2.885166 2.496677 2.795004 3.924154 16 H 3.878874 3.513766 2.199722 3.917888 4.280519 17 H 5.004686 3.321429 2.720161 5.329513 3.517264 18 H 5.004695 2.720171 3.321508 5.329488 2.573183 19 H 3.878786 2.199720 3.513764 3.917737 2.537555 20 H 3.721691 3.320909 3.887231 3.083980 4.248800 21 H 3.721752 3.887257 3.320892 3.084096 4.951160 22 H 5.363748 3.941730 3.454573 5.324945 4.478649 23 H 5.363711 3.454570 3.941745 5.324872 3.788814 6 7 8 9 10 6 H 0.000000 7 H 3.730359 0.000000 8 O 2.018758 2.055020 0.000000 9 O 3.124270 2.055015 2.304637 0.000000 10 C 2.219244 4.316001 2.481307 3.487129 0.000000 11 C 2.794571 5.517133 3.790488 4.234622 1.554512 12 C 3.409598 5.517127 4.234623 3.790486 2.538680 13 C 3.369185 4.315966 3.487082 2.481312 2.604751 14 C 3.924151 4.288078 3.435223 2.951259 2.405646 15 C 3.477016 4.288106 2.951194 3.435316 1.514345 16 H 2.537538 4.753870 2.768866 4.332201 1.107136 17 H 2.573213 5.893073 4.083540 4.695379 2.196586 18 H 3.517418 5.893095 4.695439 4.083529 3.300939 19 H 4.280554 4.753804 4.332143 2.768842 3.711135 20 H 4.951151 4.715548 4.238630 3.454062 3.444038 21 H 4.248776 4.715596 3.453993 4.238744 2.244818 22 H 3.788837 6.397619 4.635921 5.178779 2.183520 23 H 4.478729 6.397593 5.178746 4.635923 3.284706 11 12 13 14 15 11 C 0.000000 12 C 1.546551 0.000000 13 C 2.538676 1.554511 0.000000 14 C 2.860599 2.471539 1.514345 0.000000 15 C 2.471546 2.860589 2.405648 1.341356 0.000000 16 H 2.217080 3.516391 3.711135 3.353828 2.187925 17 H 1.102751 2.195617 3.300910 3.869766 3.442196 18 H 2.195618 1.102750 2.196587 3.442192 3.869771 19 H 3.516389 2.217082 1.107136 2.187925 3.353829 20 H 3.858247 3.291710 2.244818 1.078187 2.162332 21 H 3.291720 3.858233 3.444041 2.162333 1.078187 22 H 1.104452 2.189771 3.284727 3.267863 2.752807 23 H 2.189771 1.104452 2.183520 2.752777 3.267817 16 17 18 19 20 16 H 0.000000 17 H 2.560081 0.000000 18 H 4.216778 2.330784 0.000000 19 H 4.816879 4.216750 2.560072 0.000000 20 H 4.319038 4.895815 4.226619 2.457240 0.000000 21 H 2.457242 4.226632 4.895815 4.319040 2.619137 22 H 2.529224 1.764854 2.915974 4.187205 4.124267 23 H 4.187178 2.915995 1.764854 2.529240 3.309739 21 22 23 21 H 0.000000 22 H 3.309771 0.000000 23 H 4.124210 2.311779 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): 2.0267697 1.1685170 1.0611557 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 387.9885429198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Endo_TS_IRC.chk" B after Tr= 0.000697 0.000001 0.000951 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056315972 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-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 0.000047733 0.000000757 0.000033149 2 6 -0.000032567 -0.000007608 -0.000035215 3 6 -0.000032623 0.000007604 -0.000035441 4 1 -0.000056948 0.000000038 -0.000373241 5 1 0.000004036 0.000003653 -0.000000845 6 1 0.000004108 -0.000003711 -0.000000815 7 1 0.000384667 0.000000095 0.000094500 8 8 -0.000126018 -0.000215532 0.000146501 9 8 -0.000125600 0.000214991 0.000147149 10 6 -0.000014060 0.000001328 -0.000009579 11 6 0.000000817 0.000001737 0.000021564 12 6 0.000000860 -0.000001479 0.000021249 13 6 -0.000013793 -0.000001452 -0.000009773 14 6 -0.000015270 -0.000008256 -0.000003193 15 6 -0.000015436 0.000007814 -0.000003107 16 1 -0.000000610 -0.000000623 -0.000000545 17 1 0.000000925 -0.000000805 0.000005015 18 1 0.000000910 0.000000874 0.000004989 19 1 -0.000000563 0.000000599 -0.000000580 20 1 -0.000001718 0.000000734 -0.000002480 21 1 -0.000001751 -0.000000756 -0.000002428 22 1 -0.000003559 -0.000000731 0.000001590 23 1 -0.000003541 0.000000730 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384667 RMS 0.000083171 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 = 0.000000805 at pt 23 Maximum DWI gradient std dev = 0.430863206 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 = 0.25099 NET REACTION COORDINATE UP TO THIS POINT = 5.12099 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000316 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 -5.12099 2 -0.10785 -4.87000 3 -0.10767 -4.62976 4 -0.10712 -4.37474 5 -0.10602 -4.12158 6 -0.10390 -3.86639 7 -0.10038 -3.60922 8 -0.09542 -3.35157 9 -0.08918 -3.09380 10 -0.08188 -2.83600 11 -0.07373 -2.57818 12 -0.06495 -2.32035 13 -0.05575 -2.06253 14 -0.04631 -1.80471 15 -0.03686 -1.54690 16 -0.02763 -1.28909 17 -0.01893 -1.03128 18 -0.01121 -0.77347 19 -0.00507 -0.51566 20 -0.00123 -0.25785 21 0.00000 0.00000 22 -0.00095 0.25775 23 -0.00326 0.51549 24 -0.00628 0.77323 25 -0.00959 1.03100 26 -0.01296 1.28877 27 -0.01625 1.54656 28 -0.01938 1.80436 29 -0.02232 2.06217 30 -0.02506 2.32000 31 -0.02758 2.57782 32 -0.02989 2.83566 33 -0.03200 3.09350 34 -0.03391 3.35134 35 -0.03563 3.60917 36 -0.03719 3.86701 37 -0.03859 4.12484 38 -0.03984 4.38267 39 -0.04097 4.64049 40 -0.04197 4.89831 41 -0.04287 5.15612 42 -0.04367 5.41393 43 -0.04439 5.67174 44 -0.04504 5.92956 45 -0.04562 6.18738 46 -0.04614 6.44520 47 -0.04661 6.70303 48 -0.04703 6.96088 49 -0.04741 7.21872 50 -0.04775 7.47657 51 -0.04806 7.73443 52 -0.04833 7.99229 53 -0.04858 8.25015 54 -0.04879 8.50801 55 -0.04899 8.76587 56 -0.04916 9.02373 57 -0.04931 9.28159 58 -0.04945 9.53946 59 -0.04956 9.79732 60 -0.04966 10.05519 61 -0.04975 10.31305 62 -0.04983 10.57092 63 -0.04989 10.82879 64 -0.04994 11.08666 65 -0.04999 11.34452 66 -0.05003 11.60238 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285021 0.000351 0.342874 2 6 0 -0.390691 -0.779515 -0.801401 3 6 0 -0.390515 0.779124 -0.801872 4 1 0 -2.063757 0.000618 1.420097 5 1 0 -0.372223 -1.234066 -1.809639 6 1 0 -0.371994 1.233061 -1.810385 7 1 0 -3.349248 0.000407 0.069004 8 8 0 -1.683147 1.152429 -0.277491 9 8 0 -1.683434 -1.152209 -0.276867 10 6 0 0.765636 1.302320 0.093833 11 6 0 2.078546 0.772841 -0.548372 12 6 0 2.078360 -0.773710 -0.547850 13 6 0 0.765301 -1.302431 0.094673 14 6 0 0.649081 -0.670275 1.465845 15 6 0 0.649262 0.671081 1.465414 16 1 0 0.749034 2.408401 0.139223 17 1 0 2.189351 1.164598 -1.573217 18 1 0 2.189103 -1.166186 -1.572426 19 1 0 0.748407 -2.408478 0.140780 20 1 0 0.575487 -1.308876 2.331443 21 1 0 0.575840 1.310260 2.330599 22 1 0 2.943051 1.155543 0.022579 23 1 0 2.942754 -1.156235 0.023387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346496 0.000000 3 C 2.346504 1.558639 0.000000 4 H 1.099713 2.888393 2.888418 0.000000 5 H 3.133032 1.106120 2.251413 3.849276 0.000000 6 H 3.133013 2.251413 1.106119 3.849285 2.467127 7 H 1.098902 3.181029 3.181026 1.864924 3.730402 8 O 1.440274 2.382715 1.444032 2.086466 3.124317 9 O 1.440271 1.444029 2.382711 2.086466 2.018753 10 C 3.326207 2.544125 1.553289 3.385095 3.369151 11 C 4.520152 2.927621 2.482049 4.650793 3.409507 12 C 4.520138 2.482042 2.927655 4.650756 2.794529 13 C 3.326155 1.553289 2.544125 3.385004 2.219242 14 C 3.212438 2.496691 2.885144 2.794938 3.477027 15 C 3.212474 2.885166 2.496677 2.795004 3.924154 16 H 3.878874 3.513766 2.199722 3.917888 4.280519 17 H 5.004686 3.321429 2.720161 5.329513 3.517264 18 H 5.004695 2.720171 3.321508 5.329488 2.573183 19 H 3.878786 2.199720 3.513764 3.917737 2.537555 20 H 3.721691 3.320909 3.887231 3.083980 4.248800 21 H 3.721752 3.887257 3.320892 3.084096 4.951160 22 H 5.363748 3.941730 3.454573 5.324945 4.478649 23 H 5.363711 3.454570 3.941745 5.324872 3.788814 6 7 8 9 10 6 H 0.000000 7 H 3.730359 0.000000 8 O 2.018758 2.055020 0.000000 9 O 3.124270 2.055015 2.304637 0.000000 10 C 2.219244 4.316001 2.481307 3.487129 0.000000 11 C 2.794571 5.517133 3.790488 4.234622 1.554512 12 C 3.409598 5.517127 4.234623 3.790486 2.538680 13 C 3.369185 4.315966 3.487082 2.481312 2.604751 14 C 3.924151 4.288078 3.435223 2.951259 2.405646 15 C 3.477016 4.288106 2.951194 3.435316 1.514345 16 H 2.537538 4.753870 2.768866 4.332201 1.107136 17 H 2.573213 5.893073 4.083540 4.695379 2.196586 18 H 3.517418 5.893095 4.695439 4.083529 3.300939 19 H 4.280554 4.753804 4.332143 2.768842 3.711135 20 H 4.951151 4.715548 4.238630 3.454062 3.444038 21 H 4.248776 4.715596 3.453993 4.238744 2.244818 22 H 3.788837 6.397619 4.635921 5.178779 2.183520 23 H 4.478729 6.397593 5.178746 4.635923 3.284706 11 12 13 14 15 11 C 0.000000 12 C 1.546551 0.000000 13 C 2.538676 1.554511 0.000000 14 C 2.860599 2.471539 1.514345 0.000000 15 C 2.471546 2.860589 2.405648 1.341356 0.000000 16 H 2.217080 3.516391 3.711135 3.353828 2.187925 17 H 1.102751 2.195617 3.300910 3.869766 3.442196 18 H 2.195618 1.102750 2.196587 3.442192 3.869771 19 H 3.516389 2.217082 1.107136 2.187925 3.353829 20 H 3.858247 3.291710 2.244818 1.078187 2.162332 21 H 3.291720 3.858233 3.444041 2.162333 1.078187 22 H 1.104452 2.189771 3.284727 3.267863 2.752807 23 H 2.189771 1.104452 2.183520 2.752777 3.267817 16 17 18 19 20 16 H 0.000000 17 H 2.560081 0.000000 18 H 4.216778 2.330784 0.000000 19 H 4.816879 4.216750 2.560072 0.000000 20 H 4.319038 4.895815 4.226619 2.457240 0.000000 21 H 2.457242 4.226632 4.895815 4.319040 2.619137 22 H 2.529224 1.764854 2.915974 4.187205 4.124267 23 H 4.187178 2.915995 1.764854 2.529240 3.309739 21 22 23 21 H 0.000000 22 H 3.309771 0.000000 23 H 4.124210 2.311779 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): 2.0267697 1.1685170 1.0611557 ********************************************************************** 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 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53877 -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 3.773300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899112 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862704 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862707 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865738 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483918 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483914 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.122503 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271158 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271158 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.122503 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.159093 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.159083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858974 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858974 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854599 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854599 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858615 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858614 Mulliken charges: 1 1 C 0.226700 2 C 0.100886 3 C 0.100888 4 H 0.116078 5 H 0.137296 6 H 0.137293 7 H 0.134262 8 O -0.483918 9 O -0.483914 10 C -0.122503 11 C -0.271158 12 C -0.271158 13 C -0.122503 14 C -0.159093 15 C -0.159083 16 H 0.141026 17 H 0.132150 18 H 0.132150 19 H 0.141026 20 H 0.145401 21 H 0.145401 22 H 0.141385 23 H 0.141386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.477040 2 C 0.238182 3 C 0.238182 8 O -0.483918 9 O -0.483914 10 C 0.018523 11 C 0.002378 12 C 0.002378 13 C 0.018524 14 C -0.013692 15 C -0.013682 APT charges: 1 1 C 0.226700 2 C 0.100886 3 C 0.100888 4 H 0.116078 5 H 0.137296 6 H 0.137293 7 H 0.134262 8 O -0.483918 9 O -0.483914 10 C -0.122503 11 C -0.271158 12 C -0.271158 13 C -0.122503 14 C -0.159093 15 C -0.159083 16 H 0.141026 17 H 0.132150 18 H 0.132150 19 H 0.141026 20 H 0.145401 21 H 0.145401 22 H 0.141385 23 H 0.141386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.477040 2 C 0.238182 3 C 0.238182 8 O -0.483918 9 O -0.483914 10 C 0.018523 11 C 0.002378 12 C 0.002378 13 C 0.018524 14 C -0.013692 15 C -0.013682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2729 Y= -0.0003 Z= -0.0526 Tot= 2.2735 N-N= 3.879885429198D+02 E-N=-6.995792879819D+02 KE=-3.767441519472D+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 -0.005 43.106 This type of calculation cannot be archived. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 1 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 16:54:05 2017.