Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4560. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59997 0.70282 1.45309 C 0.98963 1.3565 0.2918 C 2.08049 0.77228 -0.57379 C 2.08148 -0.77027 -0.57467 C 0.99147 -1.35687 0.29021 C 0.60065 -0.70518 1.45208 H 0.13806 1.24745 2.27127 H 0.83487 2.42993 0.19063 H 2.0176 1.15852 -1.60792 H 2.01906 -1.15543 -1.60925 H 0.83727 -2.43016 0.18705 H 0.13888 -1.25136 2.26933 C -0.62239 -0.69883 -0.95662 O -1.74863 -1.16443 -0.24477 C -2.40391 -0.00085 0.32813 C -0.62265 0.70053 -0.95526 H -3.44946 -0.00105 -0.00441 H -2.23762 -0.0017 1.41332 O -1.74965 1.1641 -0.24295 H 3.0553 -1.13553 -0.18321 H 3.05383 1.13833 -0.18191 H -0.29416 -1.41294 -1.68741 H -0.2958 1.41589 -1.68555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599973 0.702820 1.453090 2 6 0 0.989628 1.356496 0.291796 3 6 0 2.080487 0.772281 -0.573790 4 6 0 2.081478 -0.770274 -0.574669 5 6 0 0.991469 -1.356873 0.290205 6 6 0 0.600650 -0.705178 1.452082 7 1 0 0.138056 1.247449 2.271265 8 1 0 0.834872 2.429931 0.190626 9 1 0 2.017604 1.158517 -1.607921 10 1 0 2.019065 -1.155425 -1.609253 11 1 0 0.837266 -2.430162 0.187046 12 1 0 0.138876 -1.251360 2.269330 13 6 0 -0.622393 -0.698830 -0.956618 14 8 0 -1.748626 -1.164431 -0.244765 15 6 0 -2.403914 -0.000852 0.328130 16 6 0 -0.622650 0.700526 -0.955262 17 1 0 -3.449461 -0.001053 -0.004410 18 1 0 -2.237616 -0.001695 1.413316 19 8 0 -1.749649 1.164098 -0.242948 20 1 0 3.055297 -1.135525 -0.183212 21 1 0 3.053826 1.138333 -0.181914 22 1 0 -0.294156 -1.412941 -1.687408 23 1 0 -0.295802 1.415894 -1.685547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388426 0.000000 3 C 2.510974 1.510139 0.000000 4 C 2.911472 2.542843 1.542556 0.000000 5 C 2.397479 2.713370 2.542783 1.510041 0.000000 6 C 1.407999 2.397513 2.911522 2.510938 1.388310 7 H 1.086001 2.157629 3.477522 3.993424 3.381628 8 H 2.152186 1.089242 2.209908 3.518667 3.791348 9 H 3.403987 2.169068 1.105694 2.189046 3.314064 10 H 3.852900 3.314133 2.189065 1.105713 2.168980 11 H 3.387440 3.791169 3.518538 2.209865 1.089206 12 H 2.167413 3.381617 3.993533 3.477568 2.157541 13 C 3.043927 2.895084 3.101014 2.731649 2.142928 14 O 3.447500 3.760453 4.303628 3.864440 2.798454 15 C 3.283904 3.655112 4.639078 4.639590 3.656345 16 C 2.700921 2.141236 2.730864 3.101679 2.896456 17 H 4.360924 4.651472 5.612714 5.613215 4.652623 18 H 2.924010 3.676628 4.815978 4.816365 3.677618 19 O 2.934288 2.797607 3.864313 4.304575 3.762084 20 H 3.476437 3.271512 2.177735 1.111292 2.128968 21 H 2.980655 2.129063 1.111283 2.177728 3.271432 22 H 3.890840 3.638012 3.413835 2.700897 2.359434 23 H 3.340947 2.359183 2.701294 3.415383 3.639904 6 7 8 9 10 6 C 0.000000 7 H 2.167442 0.000000 8 H 3.387483 2.492564 0.000000 9 H 3.852887 4.311461 2.500024 0.000000 10 H 3.403879 4.936640 4.182900 2.313943 0.000000 11 H 2.152179 4.284587 4.860095 4.182550 2.499659 12 H 1.086022 2.498810 4.284545 4.936618 4.311348 13 C 2.701427 3.845194 3.637160 3.292950 2.758933 14 O 2.934161 3.963224 4.447861 4.630202 4.007169 15 C 3.284319 3.434478 4.051833 4.964096 4.964800 16 C 3.044302 3.359803 2.535404 2.758018 3.294073 17 H 4.361257 4.428062 4.929831 5.814177 5.814884 18 H 2.924405 2.817846 4.104626 5.346107 5.346620 19 O 3.448366 3.145098 2.910338 4.006916 4.631434 20 H 2.980718 4.495922 4.216932 2.892962 1.762886 21 H 3.476571 3.812048 2.594372 1.762855 2.892983 22 H 3.340360 4.789110 4.423729 3.458750 2.328822 23 H 3.891952 3.984089 2.413860 2.328973 3.460652 11 12 13 14 15 11 H 0.000000 12 H 2.492635 0.000000 13 C 2.536943 3.360292 0.000000 14 O 2.911249 3.144979 1.411354 0.000000 15 C 4.052986 3.434794 2.304684 1.453109 0.000000 16 C 3.638328 3.845488 1.399357 2.291439 2.304762 17 H 4.930847 4.428242 3.063643 2.074623 1.097156 18 H 4.105617 2.818180 2.951530 2.083338 1.097854 19 O 4.449239 3.963900 2.291404 2.328530 1.453032 20 H 2.594771 3.812334 3.783419 4.804404 5.599280 21 H 4.217040 4.496239 4.182095 5.326370 5.598644 22 H 2.414215 3.983642 1.073195 2.063603 3.241522 23 H 4.425223 4.790015 2.260543 3.293118 3.241327 16 17 18 19 20 16 C 0.000000 17 H 3.063853 0.000000 18 H 2.951507 1.865078 0.000000 19 O 1.411530 2.074569 2.083362 0.000000 20 H 4.182635 6.605367 5.643527 5.327226 0.000000 21 H 3.782356 6.604729 5.643029 4.803932 2.273859 22 H 2.260683 3.844718 3.922135 3.293335 3.682173 23 H 1.073265 3.844415 3.922136 2.063532 4.471757 21 22 23 21 H 0.000000 22 H 4.470402 0.000000 23 H 3.682114 2.828836 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9532754 1.0814672 0.9943312 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1427647153 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615373451490E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08676 -1.05742 -0.96427 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86782 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18488 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174663 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264598 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856678 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870738 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870745 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993890 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425773 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786544 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993854 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873666 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425951 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857820 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.825300 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825338 Mulliken charges: 1 1 C -0.174663 2 C -0.096482 3 C -0.264598 4 C -0.264497 5 C -0.096905 6 C -0.174248 7 H 0.143322 8 H 0.132047 9 H 0.129262 10 H 0.129255 11 H 0.132073 12 H 0.143294 13 C 0.006110 14 O -0.425773 15 C 0.213456 16 C 0.006146 17 H 0.128093 18 H 0.126334 19 O -0.425951 20 H 0.142180 21 H 0.142181 22 H 0.174700 23 H 0.174662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031340 2 C 0.035565 3 C 0.006845 4 C 0.006937 5 C 0.035168 6 C -0.030953 13 C 0.180810 14 O -0.425773 15 C 0.467883 16 C 0.180808 19 O -0.425951 APT charges: 1 1 C -0.174663 2 C -0.096482 3 C -0.264598 4 C -0.264497 5 C -0.096905 6 C -0.174248 7 H 0.143322 8 H 0.132047 9 H 0.129262 10 H 0.129255 11 H 0.132073 12 H 0.143294 13 C 0.006110 14 O -0.425773 15 C 0.213456 16 C 0.006146 17 H 0.128093 18 H 0.126334 19 O -0.425951 20 H 0.142180 21 H 0.142181 22 H 0.174700 23 H 0.174662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031340 2 C 0.035565 3 C 0.006845 4 C 0.006937 5 C 0.035168 6 C -0.030953 13 C 0.180810 14 O -0.425773 15 C 0.467883 16 C 0.180808 19 O -0.425951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1528 Y= 0.0005 Z= -0.8207 Tot= 1.4151 N-N= 3.821427647153D+02 E-N=-6.880781864616D+02 KE=-3.752889180285D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.119 -0.012 83.076 0.853 0.026 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 0.000009677 -0.000006110 -0.000054461 2 6 0.000022064 -0.000010177 0.000066397 3 6 -0.000007565 0.000006007 0.000000380 4 6 0.000005134 -0.000000814 -0.000015240 5 6 -0.000002606 0.000004096 0.000044797 6 6 0.000002659 0.000018983 -0.000032680 7 1 -0.000000478 -0.000000536 -0.000003426 8 1 0.000002953 -0.000001325 0.000001906 9 1 0.000002588 0.000001031 0.000000549 10 1 0.000004295 0.000002945 0.000005725 11 1 0.000006469 -0.000000870 0.000007382 12 1 0.000006311 0.000000865 0.000000438 13 6 0.000003440 0.000041171 -0.000002400 14 8 -0.000016763 -0.000001259 -0.000006621 15 6 -0.000001209 -0.000002783 -0.000004676 16 6 -0.000019912 -0.000046692 -0.000003444 17 1 0.000000188 0.000000353 0.000001180 18 1 0.000000866 -0.000000119 0.000000083 19 8 0.000007009 -0.000000098 -0.000003379 20 1 0.000000066 0.000001633 -0.000000514 21 1 -0.000002744 -0.000000858 0.000003642 22 1 -0.000017099 -0.000002586 -0.000006929 23 1 -0.000005344 -0.000002855 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066397 RMS 0.000015824 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 0.2580 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 0.639186 0.708461 1.445870 2 6 0 1.039875 1.360431 0.300403 3 6 0 2.117596 0.772182 -0.577918 4 6 0 2.118588 -0.770151 -0.578798 5 6 0 1.041691 -1.360789 0.298784 6 6 0 0.639866 -0.710787 1.444853 7 1 0 0.165223 1.244900 2.262794 8 1 0 0.874220 2.431007 0.186529 9 1 0 2.051595 1.158932 -1.611356 10 1 0 2.053064 -1.155819 -1.612690 11 1 0 0.876646 -2.431220 0.182968 12 1 0 0.166038 -1.248792 2.260851 13 6 0 -0.597283 -0.691782 -0.972196 14 8 0 -1.710865 -1.164828 -0.248214 15 6 0 -2.366938 -0.000842 0.324467 16 6 0 -0.597565 0.693511 -0.970871 17 1 0 -3.412471 -0.001043 -0.007918 18 1 0 -2.199951 -0.001679 1.409523 19 8 0 -1.711887 1.164520 -0.246400 20 1 0 3.094695 -1.134653 -0.190503 21 1 0 3.093231 1.137490 -0.189213 22 1 0 -0.241673 -1.419702 -1.675757 23 1 0 -0.243317 1.422694 -1.673900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377574 0.000000 3 C 2.507085 1.509625 0.000000 4 C 2.911048 2.544798 1.542334 0.000000 5 C 2.399919 2.721222 2.544748 1.509539 0.000000 6 C 1.419249 2.399942 2.911098 2.507051 1.377477 7 H 1.086174 2.151591 3.479206 3.993834 3.378632 8 H 2.146706 1.089285 2.209539 3.518748 3.797152 9 H 3.397712 2.172326 1.105407 2.189070 3.319267 10 H 3.850893 3.319336 2.189087 1.105426 2.172238 11 H 3.392478 3.796980 3.518621 2.209492 1.089254 12 H 2.172303 3.378608 3.993936 3.479246 2.151516 13 C 3.055581 2.917426 3.109536 2.745334 2.179265 14 O 3.449908 3.774187 4.303234 3.863905 2.813214 15 C 3.285945 3.668790 4.639279 4.639791 3.669996 16 C 2.714850 2.177644 2.744577 3.110228 2.918790 17 H 4.362662 4.666054 5.612880 5.613381 4.667177 18 H 2.926827 3.685371 4.815599 4.815989 3.686349 19 O 2.932458 2.812396 3.863778 4.304182 3.775793 20 H 3.479125 3.269360 2.177345 1.111944 2.122584 21 H 2.979916 2.122662 1.111937 2.177338 3.269305 22 H 3.879374 3.643723 3.402316 2.682549 2.355697 23 H 3.319925 2.355490 2.682956 3.403882 3.645615 6 7 8 9 10 6 C 0.000000 7 H 2.172332 0.000000 8 H 3.392517 2.494074 0.000000 9 H 3.850875 4.309852 2.497353 0.000000 10 H 3.397610 4.934245 4.182365 2.314751 0.000000 11 H 2.146697 4.283183 4.862229 4.182020 2.496997 12 H 1.086193 2.493693 4.283136 4.934212 4.309737 13 C 2.715331 3.846728 3.641397 3.293967 2.765846 14 O 2.932330 3.953689 4.449909 4.627539 4.003628 15 C 3.286359 3.423569 4.054383 4.961443 4.962153 16 C 3.055980 3.367858 2.554333 2.764938 3.295116 17 H 4.362994 4.416832 4.932382 5.811417 5.812132 18 H 2.927224 2.806435 4.106604 5.343067 5.343589 19 O 3.450776 3.134655 2.911935 4.003365 4.628778 20 H 2.979973 4.501416 4.217415 2.892648 1.762969 21 H 3.479268 3.820616 2.595838 1.762939 2.892663 22 H 3.319319 4.772615 4.420552 3.451460 2.310720 23 H 3.880513 3.961828 2.393069 2.310866 3.453381 11 12 13 14 15 11 H 0.000000 12 H 2.494133 0.000000 13 C 2.555878 3.368310 0.000000 14 O 2.912881 3.134521 1.409960 0.000000 15 C 4.055563 3.423877 2.300089 1.453705 0.000000 16 C 3.642607 3.847033 1.385294 2.283658 2.300154 17 H 4.933429 4.417004 3.054871 2.075477 1.097096 18 H 4.107622 2.806769 2.952520 2.083318 1.097831 19 O 4.451315 3.954363 2.283633 2.329349 1.453633 20 H 2.596211 3.820890 3.799721 4.806001 5.601799 21 H 4.217518 4.501735 4.192754 5.327615 5.601170 22 H 2.393463 3.961354 1.072998 2.064308 3.245122 23 H 4.422095 4.773540 2.255812 3.298719 3.244949 16 17 18 19 20 16 C 0.000000 17 H 3.055058 0.000000 18 H 2.952491 1.865301 0.000000 19 O 1.410114 2.075427 2.083340 0.000000 20 H 4.193322 6.607695 5.645971 5.328467 0.000000 21 H 3.798694 6.607063 5.645479 4.805534 2.272144 22 H 2.255924 3.853342 3.919771 3.298909 3.663139 23 H 1.073056 3.853059 3.919790 2.064246 4.459015 21 22 23 21 H 0.000000 22 H 4.457648 0.000000 23 H 3.663084 2.842397 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490363 1.0784195 0.9917883 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9779338999 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.071565 0.000024 -0.007559 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711112509157E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-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=2.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555705 0.002536869 -0.000988368 2 6 0.008182394 0.003118610 0.007100008 3 6 -0.000338088 -0.000032049 0.000157970 4 6 -0.000325008 0.000035524 0.000142144 5 6 0.008141637 -0.003126272 0.007058253 6 6 0.000549119 -0.002522222 -0.000970383 7 1 -0.000527643 -0.000160028 -0.000259001 8 1 0.000202788 0.000068760 0.000085412 9 1 -0.000261522 0.000026934 0.000065045 10 1 -0.000259262 -0.000023333 0.000070044 11 1 0.000207867 -0.000071764 0.000091856 12 1 -0.000521029 0.000160066 -0.000255484 13 6 -0.007903126 0.002575759 -0.007681826 14 8 -0.000245997 -0.000324784 0.000607302 15 6 -0.000645932 -0.000005220 0.000353137 16 6 -0.007946224 -0.002575952 -0.007701845 17 1 -0.000044599 0.000000217 0.000033488 18 1 -0.000014875 0.000000103 0.000020061 19 8 -0.000221451 0.000322716 0.000607682 20 1 0.000120978 0.000069312 -0.000233228 21 1 0.000118526 -0.000068223 -0.000229646 22 1 0.000581580 -0.000106223 0.000959422 23 1 0.000594163 0.000101200 0.000967957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008182394 RMS 0.002774283 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 = 0.000019570 at pt 19 Maximum DWI gradient std dev = 0.030135979 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.25780 # 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 0.640239 0.712967 1.443879 2 6 0 1.053186 1.365265 0.312514 3 6 0 2.117221 0.772141 -0.577621 4 6 0 2.118218 -0.770102 -0.578519 5 6 0 1.054929 -1.365617 0.310833 6 6 0 0.640926 -0.715274 1.442873 7 1 0 0.154764 1.242431 2.258633 8 1 0 0.878934 2.433212 0.188779 9 1 0 2.046406 1.159251 -1.610399 10 1 0 2.047898 -1.156102 -1.611751 11 1 0 0.881430 -2.433450 0.185294 12 1 0 0.155705 -1.246319 2.256762 13 6 0 -0.610448 -0.686690 -0.984601 14 8 0 -1.711294 -1.165258 -0.247463 15 6 0 -2.367974 -0.000851 0.325034 16 6 0 -0.610792 0.688398 -0.983319 17 1 0 -3.413493 -0.001032 -0.007225 18 1 0 -2.200262 -0.001676 1.409945 19 8 0 -1.712281 1.164946 -0.245644 20 1 0 3.097516 -1.133357 -0.195450 21 1 0 3.096048 1.136208 -0.194125 22 1 0 -0.229483 -1.425539 -1.661547 23 1 0 -0.230926 1.428510 -1.659572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369673 0.000000 3 C 2.504284 1.508743 0.000000 4 C 2.911015 2.547161 1.542244 0.000000 5 C 2.403387 2.730883 2.547121 1.508698 0.000000 6 C 1.428242 2.403397 2.911056 2.504282 1.369620 7 H 1.086206 2.147005 3.480912 3.994356 3.377298 8 H 2.142778 1.089121 2.209045 3.519346 3.804862 9 H 3.391916 2.174057 1.105215 2.189140 3.324021 10 H 3.848610 3.324085 2.189145 1.105219 2.173985 11 H 3.397373 3.804723 3.519238 2.209023 1.089095 12 H 2.175857 3.377269 3.994428 3.480957 2.146969 13 C 3.069329 2.942909 3.119937 2.759979 2.216432 14 O 3.452257 3.789390 4.303493 3.864054 2.829104 15 C 3.287962 3.683852 4.639965 4.640482 3.684976 16 C 2.730746 2.214984 2.759286 3.120670 2.944220 17 H 4.364430 4.681904 5.613551 5.614061 4.682953 18 H 2.929218 3.695648 4.815587 4.815989 3.696573 19 O 2.931403 2.828335 3.863882 4.304409 3.790892 20 H 3.483464 3.268092 2.176685 1.112529 2.117175 21 H 2.982145 2.117176 1.112527 2.176678 3.268069 22 H 3.869535 3.651130 3.392892 2.667255 2.354482 23 H 3.301870 2.354161 2.667440 3.394268 3.652816 6 7 8 9 10 6 C 0.000000 7 H 2.175875 0.000000 8 H 3.397406 2.495332 0.000000 9 H 3.848596 4.307510 2.494596 0.000000 10 H 3.391847 4.931206 4.182291 2.315354 0.000000 11 H 2.142772 4.282392 4.866664 4.182007 2.494321 12 H 1.086215 2.488751 4.282355 4.931172 4.307427 13 C 2.731188 3.850407 3.650873 3.295148 2.771366 14 O 2.931324 3.944574 4.455175 4.623987 3.999112 15 C 3.288380 3.413029 4.060251 4.957670 4.958394 16 C 3.069772 3.376875 2.576329 2.770494 3.296322 17 H 4.364773 4.405993 4.938511 5.807489 5.808226 18 H 2.929617 2.795393 4.111129 5.338954 5.339496 19 O 3.453100 3.124622 2.917467 3.998789 4.625198 20 H 2.982236 4.508512 4.217838 2.891879 1.762987 21 H 3.483586 3.831247 2.597004 1.762984 2.891880 22 H 3.301441 4.757471 4.420663 3.444333 2.293805 23 H 3.870544 3.941538 2.378575 2.293722 3.446092 11 12 13 14 15 11 H 0.000000 12 H 2.495383 0.000000 13 C 2.577892 3.377367 0.000000 14 O 2.918528 3.124644 1.408638 0.000000 15 C 4.061488 3.413461 2.296609 1.454244 0.000000 16 C 3.652166 3.850814 1.375089 2.277857 2.296636 17 H 4.939645 4.406308 3.046712 2.076203 1.097045 18 H 4.112192 2.795857 2.954760 2.083271 1.097798 19 O 4.456624 3.945327 2.277861 2.330206 1.454197 20 H 2.597354 3.831495 3.817234 4.809198 5.605805 21 H 4.217932 4.508758 4.205464 5.330116 5.605173 22 H 2.379251 3.941273 1.072048 2.064738 3.247981 23 H 4.422172 4.758348 2.252487 3.303510 3.247877 16 17 18 19 20 16 C 0.000000 17 H 3.046836 0.000000 18 H 2.954713 1.865557 0.000000 19 O 1.408737 2.076168 2.083293 0.000000 20 H 4.206076 6.611417 5.650173 5.330934 0.000000 21 H 3.816284 6.610777 5.649666 4.808690 2.269566 22 H 2.252581 3.860560 3.917323 3.303647 3.647429 23 H 1.072093 3.860385 3.917353 2.064720 4.448073 21 22 23 21 H 0.000000 22 H 4.446913 0.000000 23 H 3.647154 2.854051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431499 1.0746997 0.9887322 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7335322153 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000082 0.000000 0.000201 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943632097693E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=7.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.47D-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=5.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807751 0.003502588 -0.001256161 2 6 0.012875238 0.004912414 0.010937727 3 6 -0.000213932 -0.000011798 0.000401224 4 6 -0.000218883 0.000013192 0.000395134 5 6 0.012836832 -0.004905256 0.010900194 6 6 0.000814635 -0.003497021 -0.001262660 7 1 -0.000813117 -0.000218270 -0.000356027 8 1 0.000468825 0.000198400 0.000241659 9 1 -0.000462446 0.000025216 0.000099936 10 1 -0.000461705 -0.000024906 0.000098816 11 1 0.000470712 -0.000199408 0.000242702 12 1 -0.000810853 0.000217571 -0.000354469 13 6 -0.012465330 0.003631474 -0.012115077 14 8 -0.000663634 -0.000536003 0.000981828 15 6 -0.001067477 -0.000004587 0.000592017 16 6 -0.012497222 -0.003632946 -0.012151900 17 1 -0.000084310 0.000000183 0.000058288 18 1 -0.000031733 0.000000228 0.000033622 19 8 -0.000646977 0.000530895 0.000982986 20 1 0.000250818 0.000119720 -0.000450273 21 1 0.000252371 -0.000119464 -0.000451126 22 1 0.000829021 -0.000275130 0.001213507 23 1 0.000831416 0.000272907 0.001218054 ------------------------------------------------------------------- Cartesian Forces: Max 0.012875238 RMS 0.004326608 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 = 0.000015882 at pt 45 Maximum DWI gradient std dev = 0.018936984 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51557 # 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 0.641120 0.716628 1.442547 2 6 0 1.066869 1.370415 0.324204 3 6 0 2.117171 0.772145 -0.577117 4 6 0 2.118163 -0.770105 -0.578022 5 6 0 1.068574 -1.370761 0.322484 6 6 0 0.641812 -0.718931 1.441534 7 1 0 0.144517 1.240011 2.254610 8 1 0 0.885901 2.436161 0.192634 9 1 0 2.040252 1.159446 -1.609266 10 1 0 2.041753 -1.156295 -1.610628 11 1 0 0.888418 -2.436405 0.189160 12 1 0 0.145483 -1.243907 2.252747 13 6 0 -0.623796 -0.682735 -0.997463 14 8 0 -1.711953 -1.165698 -0.246671 15 6 0 -2.369131 -0.000856 0.325671 16 6 0 -0.624171 0.684441 -0.996217 17 1 0 -3.414662 -0.001031 -0.006444 18 1 0 -2.200704 -0.001673 1.410421 19 8 0 -1.712929 1.165381 -0.244851 20 1 0 3.101209 -1.131840 -0.201676 21 1 0 3.099760 1.134695 -0.200364 22 1 0 -0.219187 -1.430708 -1.648946 23 1 0 -0.220600 1.433680 -1.646942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363595 0.000000 3 C 2.502170 1.507794 0.000000 4 C 2.911139 2.549717 1.542251 0.000000 5 C 2.407166 2.741177 2.549684 1.507759 0.000000 6 C 1.435559 2.407170 2.911176 2.502166 1.363555 7 H 1.086274 2.143410 3.482663 3.994953 3.376851 8 H 2.139858 1.088978 2.208504 3.520301 3.813513 9 H 3.386329 2.174923 1.105102 2.189224 3.328327 10 H 3.845971 3.328399 2.189227 1.105105 2.174856 11 H 3.402021 3.813392 3.520200 2.208483 1.088957 12 H 2.178480 3.376819 3.995016 3.482701 2.143386 13 C 3.084132 2.969945 3.131496 2.775230 2.253831 14 O 3.454498 3.805210 4.304257 3.864723 2.845579 15 C 3.289955 3.699524 4.641063 4.641574 3.700603 16 C 2.747647 2.252485 2.774581 3.132250 2.971231 17 H 4.366231 4.698331 5.614682 5.615188 4.699336 18 H 2.931373 3.706687 4.815927 4.816327 3.707585 19 O 2.930911 2.844845 3.864545 4.305157 3.806658 20 H 3.488888 3.267472 2.175878 1.113044 2.112683 21 H 2.986444 2.112671 1.113043 2.175873 3.267476 22 H 3.861153 3.659720 3.385255 2.654521 2.355516 23 H 3.286589 2.355206 2.654680 3.386602 3.661351 6 7 8 9 10 6 C 0.000000 7 H 2.178497 0.000000 8 H 3.402048 2.496431 0.000000 9 H 3.845948 4.304631 2.491862 0.000000 10 H 3.386269 4.927663 4.182522 2.315741 0.000000 11 H 2.139854 4.281998 4.872567 4.182248 2.491606 12 H 1.086282 2.483919 4.281960 4.927616 4.304554 13 C 2.748050 3.855287 3.663744 3.296222 2.775857 14 O 2.930844 3.935775 4.462647 4.619741 3.993843 15 C 3.290374 3.402791 4.068412 4.953074 4.953806 16 C 3.084606 3.386357 2.600424 2.774998 3.297418 17 H 4.366578 4.395487 4.947158 5.802744 5.803492 18 H 2.931778 2.784690 4.117423 5.334081 5.334636 19 O 3.455334 3.114962 2.925780 3.993499 4.620949 20 H 2.986514 4.516752 4.218258 2.890836 1.763006 21 H 3.489021 3.843364 2.597967 1.763002 2.890823 22 H 3.286185 4.743709 4.423269 3.437374 2.277855 23 H 3.862146 3.923382 2.369251 2.277735 3.439118 11 12 13 14 15 11 H 0.000000 12 H 2.496477 0.000000 13 C 2.601965 3.386822 0.000000 14 O 2.926871 3.115008 1.407490 0.000000 15 C 4.069663 3.403245 2.293869 1.454756 0.000000 16 C 3.665068 3.855731 1.367177 2.273347 2.293884 17 H 4.948313 4.395829 3.039042 2.076867 1.097012 18 H 4.118503 2.785184 2.957768 2.083215 1.097748 19 O 4.464105 3.936542 2.273361 2.331080 1.454718 20 H 2.598285 3.843574 3.835444 4.813491 5.610868 21 H 4.218355 4.516996 4.219394 5.333530 5.610254 22 H 2.369989 3.923147 1.071262 2.065177 3.250515 23 H 4.424788 4.744582 2.250244 3.307818 3.250428 16 17 18 19 20 16 C 0.000000 17 H 3.039138 0.000000 18 H 2.957721 1.865798 0.000000 19 O 1.407568 2.076837 2.083235 0.000000 20 H 4.220027 6.616148 5.655653 5.334324 0.000000 21 H 3.834550 6.615525 5.655164 4.812993 2.266537 22 H 2.250317 3.866892 3.915134 3.307934 3.634410 23 H 1.071294 3.866738 3.915165 2.065161 4.439043 21 22 23 21 H 0.000000 22 H 4.437916 0.000000 23 H 3.634112 2.864389 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364543 1.0705486 0.9853817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4405592978 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124619760774E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=7.36D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797476 0.003333939 -0.000936591 2 6 0.015302099 0.005908904 0.012444557 3 6 0.000162657 0.000043796 0.000702022 4 6 0.000156111 -0.000042946 0.000695695 5 6 0.015261096 -0.005901664 0.012402397 6 6 0.000802624 -0.003329689 -0.000943416 7 1 -0.000916960 -0.000235523 -0.000389176 8 1 0.000777603 0.000312286 0.000450519 9 1 -0.000623554 0.000012688 0.000130117 10 1 -0.000622601 -0.000012651 0.000129098 11 1 0.000779290 -0.000312921 0.000451249 12 1 -0.000914841 0.000234766 -0.000388425 13 6 -0.014670109 0.003233575 -0.014479757 14 8 -0.001170960 -0.000631963 0.001175358 15 6 -0.001363059 -0.000005046 0.000754164 16 6 -0.014705988 -0.003233093 -0.014519033 17 1 -0.000114309 0.000000031 0.000078632 18 1 -0.000048235 0.000000261 0.000044319 19 8 -0.001156409 0.000625378 0.001175617 20 1 0.000374916 0.000157075 -0.000649296 21 1 0.000376719 -0.000156695 -0.000650621 22 1 0.000756887 -0.000307632 0.001159990 23 1 0.000759548 0.000307126 0.001162582 ------------------------------------------------------------------- Cartesian Forces: Max 0.015302099 RMS 0.005055146 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 = 0.000010538 at pt 45 Maximum DWI gradient std dev = 0.010353987 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.77336 # 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 0.641843 0.719520 1.441753 2 6 0 1.080829 1.375733 0.335539 3 6 0 2.117512 0.772199 -0.576389 4 6 0 2.118498 -0.770158 -0.577299 5 6 0 1.082497 -1.376072 0.333781 6 6 0 0.642540 -0.721819 1.440734 7 1 0 0.134704 1.237714 2.250760 8 1 0 0.895505 2.439882 0.198409 9 1 0 2.033120 1.159474 -1.607930 10 1 0 2.034632 -1.156324 -1.609302 11 1 0 0.898038 -2.440132 0.194940 12 1 0 0.135691 -1.241619 2.248902 13 6 0 -0.637236 -0.679821 -1.010665 14 8 0 -1.712892 -1.166131 -0.245871 15 6 0 -2.370409 -0.000860 0.326373 16 6 0 -0.637643 0.681528 -1.009454 17 1 0 -3.416001 -0.001031 -0.005524 18 1 0 -2.201265 -0.001671 1.410948 19 8 0 -1.713859 1.165810 -0.244051 20 1 0 3.105794 -1.130175 -0.209264 21 1 0 3.104367 1.133035 -0.207968 22 1 0 -0.211538 -1.435109 -1.638703 23 1 0 -0.212924 1.438081 -1.636676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359056 0.000000 3 C 2.500654 1.506844 0.000000 4 C 2.911395 2.552426 1.542358 0.000000 5 C 2.411075 2.751807 2.552398 1.506816 0.000000 6 C 1.441340 2.411074 2.911429 2.500649 1.359027 7 H 1.086375 2.140625 3.484395 3.995612 3.377130 8 H 2.137731 1.088835 2.207890 3.521617 3.822930 9 H 3.380795 2.175016 1.105070 2.189286 3.332105 10 H 3.842862 3.332186 2.189288 1.105074 2.174953 11 H 3.406402 3.822827 3.521525 2.207869 1.088818 12 H 2.180308 3.377096 3.995666 3.484424 2.140609 13 C 3.099766 2.998218 3.144137 2.791063 2.291241 14 O 3.456665 3.821516 4.305620 3.866030 2.862564 15 C 3.291912 3.715661 4.642633 4.643138 3.716696 16 C 2.765311 2.289994 2.790457 3.144911 2.999481 17 H 4.368055 4.715218 5.616363 5.616863 4.716179 18 H 2.933313 3.718317 4.816660 4.817058 3.719188 19 O 2.930945 2.861865 3.865848 4.306505 3.822913 20 H 3.495466 3.267548 2.174973 1.113471 2.109288 21 H 2.992757 2.109267 1.113471 2.174968 3.267578 22 H 3.854853 3.669969 3.380117 2.645336 2.359810 23 H 3.274704 2.359516 2.645476 3.381439 3.671550 6 7 8 9 10 6 C 0.000000 7 H 2.180324 0.000000 8 H 3.406423 2.497233 0.000000 9 H 3.842828 4.301116 2.489271 0.000000 10 H 3.380744 4.923538 4.183076 2.315800 0.000000 11 H 2.137727 4.282012 4.880015 4.182812 2.489035 12 H 1.086381 2.479334 4.281972 4.923478 4.301045 13 C 2.765673 3.861312 3.680176 3.297049 2.779263 14 O 2.930888 3.927499 4.472633 4.614786 3.987854 15 C 3.292331 3.393070 4.079190 4.947623 4.948366 16 C 3.100270 3.396301 2.627029 2.778414 3.298268 17 H 4.368403 4.385523 4.958702 5.797188 5.797948 18 H 2.933722 2.774547 4.125702 5.328405 5.328973 19 O 3.457493 3.105871 2.937313 3.987487 4.615994 20 H 2.992803 4.526146 4.218634 2.889531 1.763003 21 H 3.495610 3.856838 2.598472 1.762998 2.889504 22 H 3.274318 4.731997 4.429004 3.430933 2.263595 23 H 3.855832 3.908088 2.366380 2.263441 3.432667 11 12 13 14 15 11 H 0.000000 12 H 2.497272 0.000000 13 C 2.628544 3.396735 0.000000 14 O 2.938426 3.105937 1.406572 0.000000 15 C 4.080450 3.393544 2.291843 1.455214 0.000000 16 C 3.681527 3.861791 1.361350 2.270037 2.291848 17 H 4.959872 4.385887 3.031929 2.077451 1.097003 18 H 4.126796 2.775067 2.961466 2.083153 1.097686 19 O 4.474096 3.928277 2.270059 2.331942 1.455184 20 H 2.598760 3.857009 3.854262 4.818959 5.617034 21 H 4.218736 4.526392 4.234425 5.337938 5.616441 22 H 2.367166 3.907874 1.070566 2.065526 3.252587 23 H 4.430530 4.732868 2.248875 3.311520 3.252515 16 17 18 19 20 16 C 0.000000 17 H 3.032001 0.000000 18 H 2.961422 1.866006 0.000000 19 O 1.406631 2.077426 2.083170 0.000000 20 H 4.235079 6.621955 5.662463 5.338709 0.000000 21 H 3.853424 6.621350 5.661993 4.818472 2.263210 22 H 2.248927 3.872007 3.913327 3.311617 3.625048 23 H 1.070591 3.871873 3.913361 2.065512 4.432532 21 22 23 21 H 0.000000 22 H 4.431431 0.000000 23 H 3.624732 2.873192 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291144 1.0659755 0.9817521 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1011789362 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157761689348E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=7.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708954 0.002770035 -0.000526213 2 6 0.016192419 0.006195696 0.012719886 3 6 0.000641771 0.000099137 0.000980113 4 6 0.000633830 -0.000098600 0.000973639 5 6 0.016152278 -0.006187889 0.012678206 6 6 0.000712651 -0.002767468 -0.000533703 7 1 -0.000908519 -0.000227451 -0.000383852 8 1 0.001066235 0.000401320 0.000657482 9 1 -0.000740049 -0.000006797 0.000156472 10 1 -0.000738982 0.000006602 0.000155415 11 1 0.001067408 -0.000401828 0.000657682 12 1 -0.000906710 0.000226563 -0.000383313 13 6 -0.015419697 0.002473613 -0.015393347 14 8 -0.001647811 -0.000636267 0.001208325 15 6 -0.001550112 -0.000005084 0.000851200 16 6 -0.015454449 -0.002470439 -0.015432401 17 1 -0.000136674 -0.000000103 0.000097122 18 1 -0.000060395 0.000000258 0.000051324 19 8 -0.001635735 0.000628698 0.001207919 20 1 0.000468234 0.000171825 -0.000806097 21 1 0.000470239 -0.000171327 -0.000807774 22 1 0.000541536 -0.000282216 0.000934873 23 1 0.000543577 0.000281722 0.000937041 ------------------------------------------------------------------- Cartesian Forces: Max 0.016192419 RMS 0.005287547 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 = 0.000006419 at pt 34 Maximum DWI gradient std dev = 0.007214046 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03116 # 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 0.642456 0.721782 1.441351 2 6 0 1.094928 1.381024 0.346588 3 6 0 2.118266 0.772293 -0.575447 4 6 0 2.119245 -0.770251 -0.576363 5 6 0 1.096562 -1.381356 0.344796 6 6 0 0.643155 -0.724079 1.440326 7 1 0 0.125499 1.235582 2.247111 8 1 0 0.907746 2.444276 0.206117 9 1 0 2.025080 1.159306 -1.606372 10 1 0 2.026603 -1.156158 -1.607755 11 1 0 0.910288 -2.444531 0.202649 12 1 0 0.126504 -1.239496 2.245257 13 6 0 -0.650712 -0.677710 -1.024056 14 8 0 -1.714104 -1.166538 -0.245102 15 6 0 -2.371800 -0.000864 0.327130 16 6 0 -0.651148 0.679420 -1.022878 17 1 0 -3.417513 -0.001033 -0.004430 18 1 0 -2.201912 -0.001668 1.411518 19 8 0 -1.715064 1.166211 -0.243283 20 1 0 3.111140 -1.128502 -0.218109 21 1 0 3.109734 1.131368 -0.216830 22 1 0 -0.206670 -1.438737 -1.631094 23 1 0 -0.208038 1.441709 -1.629049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355668 0.000000 3 C 2.499609 1.505963 0.000000 4 C 2.911741 2.555200 1.542544 0.000000 5 C 2.414919 2.762381 2.555177 1.505942 0.000000 6 C 1.445862 2.414916 2.911773 2.499601 1.355646 7 H 1.086501 2.138442 3.486058 3.996298 3.377889 8 H 2.136157 1.088703 2.207200 3.523236 3.832798 9 H 3.375159 2.174488 1.105110 2.189287 3.335291 10 H 3.839215 3.335381 2.189288 1.105114 2.174430 11 H 3.410521 3.832711 3.523151 2.207181 1.088689 12 H 2.181531 3.377855 3.996346 3.486078 2.138432 13 C 3.115941 3.027260 3.157689 2.807428 2.328484 14 O 3.458793 3.838076 4.307581 3.867989 2.879926 15 C 3.293849 3.732049 4.644686 4.645184 3.733042 16 C 2.783457 2.327331 2.806862 3.158481 3.028502 17 H 4.369907 4.732379 5.618625 5.619118 4.733299 18 H 2.935081 3.730291 4.817779 4.818173 3.731136 19 O 2.931452 2.879262 3.867807 4.308451 3.839424 20 H 3.503107 3.268289 2.174053 1.113798 2.106970 21 H 3.000798 2.106944 1.113799 2.174049 3.268343 22 H 3.850815 3.681906 3.377628 2.639926 2.367667 23 H 3.266342 2.367392 2.640054 3.378929 3.683442 6 7 8 9 10 6 C 0.000000 7 H 2.181546 0.000000 8 H 3.410535 2.497700 0.000000 9 H 3.839170 4.296925 2.486906 0.000000 10 H 3.375117 4.918802 4.183909 2.315464 0.000000 11 H 2.136155 4.282400 4.888808 4.183653 2.486689 12 H 1.086507 2.475079 4.282359 4.918728 4.296862 13 C 2.783778 3.868297 3.699852 3.297511 2.781660 14 O 2.931401 3.919879 4.485050 4.609133 3.981184 15 C 3.294267 3.384026 4.092526 4.941354 4.942108 16 C 3.116473 3.406659 2.656180 2.780819 3.298754 17 H 4.370256 4.376253 4.973100 5.790891 5.791663 18 H 2.935493 2.765113 4.135892 5.321935 5.322518 19 O 3.459615 3.097507 2.952040 3.980796 4.610342 20 H 3.000819 4.536547 4.218964 2.888055 1.762981 21 H 3.503264 3.871373 2.598339 1.762975 2.888013 22 H 3.265970 4.722584 4.437911 3.425076 2.251201 23 H 3.851783 3.895940 2.370221 2.251018 3.426804 11 12 13 14 15 11 H 0.000000 12 H 2.497734 0.000000 13 C 2.657665 3.407062 0.000000 14 O 2.953165 3.097588 1.405889 0.000000 15 C 4.093788 3.384515 2.290407 1.455612 0.000000 16 C 3.701225 3.868810 1.357131 2.267680 2.290404 17 H 4.974276 4.376635 3.025345 2.077962 1.097018 18 H 4.136996 2.765657 2.965683 2.083091 1.097616 19 O 4.486512 3.920667 2.267707 2.332750 1.455588 20 H 2.598599 3.871504 3.873538 4.825470 5.624187 21 H 4.219073 4.536797 4.250333 5.343275 5.623616 22 H 2.371040 3.895741 1.069968 2.065774 3.254213 23 H 4.439440 4.723454 2.248091 3.314589 3.254154 16 17 18 19 20 16 C 0.000000 17 H 3.025397 0.000000 18 H 2.965643 1.866171 0.000000 19 O 1.405934 2.077941 2.083106 0.000000 20 H 4.251006 6.628737 5.670447 5.344024 0.000000 21 H 3.872752 6.628152 5.669998 4.824997 2.259870 22 H 2.248128 3.875892 3.911988 3.314668 3.619481 23 H 1.069988 3.875773 3.912023 2.065763 4.428733 21 22 23 21 H 0.000000 22 H 4.427654 0.000000 23 H 3.619155 2.880447 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213867 1.0610367 0.9778964 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7243214819 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191422453376E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-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 0.000617661 0.002157662 -0.000193995 2 6 0.016137072 0.005984751 0.012370099 3 6 0.001117261 0.000137559 0.001201501 4 6 0.001108457 -0.000137136 0.001194948 5 6 0.016099728 -0.005977139 0.012331166 6 6 0.000619785 -0.002156379 -0.000201347 7 1 -0.000836113 -0.000205594 -0.000357072 8 1 0.001304246 0.000457443 0.000834282 9 1 -0.000814058 -0.000028515 0.000179426 10 1 -0.000812970 0.000028153 0.000178345 11 1 0.001304871 -0.000457788 0.000834009 12 1 -0.000834563 0.000204687 -0.000356666 13 6 -0.015324507 0.001758377 -0.015371270 14 8 -0.002041691 -0.000573758 0.001114503 15 6 -0.001654408 -0.000004844 0.000900340 16 6 -0.015355898 -0.001753391 -0.015407552 17 1 -0.000152583 -0.000000213 0.000114827 18 1 -0.000065895 0.000000233 0.000054946 19 8 -0.002032137 0.000565730 0.001113518 20 1 0.000524525 0.000164731 -0.000913017 21 1 0.000526549 -0.000164145 -0.000914841 22 1 0.000281551 -0.000231979 0.000646076 23 1 0.000283116 0.000231554 0.000647775 ------------------------------------------------------------------- Cartesian Forces: Max 0.016137072 RMS 0.005232259 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 = 0.000003878 at pt 34 Maximum DWI gradient std dev = 0.005225906 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28898 # 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 0.642998 0.723545 1.441224 2 6 0 1.109071 1.386130 0.357409 3 6 0 2.119437 0.772411 -0.574310 4 6 0 2.120407 -0.770370 -0.575231 5 6 0 1.110674 -1.386456 0.355583 6 6 0 0.643699 -0.725842 1.440192 7 1 0 0.117038 1.233644 2.243695 8 1 0 0.922506 2.449205 0.215678 9 1 0 2.016238 1.158925 -1.604576 10 1 0 2.017772 -1.155781 -1.605969 11 1 0 0.925053 -2.449464 0.212205 12 1 0 0.118059 -1.237567 2.241843 13 6 0 -0.664193 -0.676189 -1.037499 14 8 0 -1.715580 -1.166897 -0.244408 15 6 0 -2.373292 -0.000869 0.327938 16 6 0 -0.664655 0.677904 -1.036353 17 1 0 -3.419200 -0.001035 -0.003122 18 1 0 -2.202597 -0.001666 1.412122 19 8 0 -1.716535 1.166565 -0.242590 20 1 0 3.117080 -1.126961 -0.228044 21 1 0 3.115696 1.129834 -0.226784 22 1 0 -0.204545 -1.441633 -1.626199 23 1 0 -0.205897 1.444605 -1.624139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353106 0.000000 3 C 2.498927 1.505188 0.000000 4 C 2.912148 2.557950 1.542782 0.000000 5 C 2.418561 2.772586 2.557931 1.505171 0.000000 6 C 1.449387 2.418556 2.912178 2.498916 1.353090 7 H 1.086644 2.136692 3.487619 3.996987 3.378935 8 H 2.134945 1.088588 2.206436 3.525077 3.842821 9 H 3.369308 2.173468 1.105211 2.189196 3.337849 10 H 3.835004 3.337949 2.189197 1.105213 2.173414 11 H 3.414385 3.842749 3.525001 2.206419 1.088576 12 H 2.182318 3.378902 3.997029 3.487632 2.136686 13 C 3.132423 3.056696 3.171999 2.824280 2.365441 14 O 3.460928 3.854710 4.310117 3.870591 2.897569 15 C 3.295784 3.748532 4.647217 4.647707 3.749485 16 C 2.801861 2.364373 2.823753 3.172807 3.057918 17 H 4.371797 4.749679 5.621474 5.621960 4.750559 18 H 2.936697 3.742397 4.819241 4.819631 3.743218 19 O 2.932387 2.896939 3.870410 4.310973 3.856013 20 H 3.511681 3.269629 2.173202 1.114025 2.105617 21 H 3.010241 2.105590 1.114027 2.173198 3.269706 22 H 3.849079 3.695474 3.377773 2.638282 2.379140 23 H 3.261441 2.378885 2.638401 3.379055 3.696967 6 7 8 9 10 6 C 0.000000 7 H 2.182333 0.000000 8 H 3.414395 2.497843 0.000000 9 H 3.834947 4.292055 2.484833 0.000000 10 H 3.369277 4.913457 4.184965 2.314706 0.000000 11 H 2.134944 4.283121 4.898671 4.184715 2.484634 12 H 1.086648 2.471213 4.283080 4.913369 4.292000 13 C 2.802142 3.876083 3.722385 3.297564 2.783182 14 O 2.932338 3.913023 4.499708 4.602822 3.973902 15 C 3.296200 3.375781 4.108254 4.934340 4.935106 16 C 3.132980 3.417397 2.687781 2.782346 3.298831 17 H 4.372144 4.367791 4.990187 5.783957 5.784741 18 H 2.937110 2.756485 4.147833 5.314697 5.315296 19 O 3.461743 3.090000 2.969800 3.973495 4.604036 20 H 3.010236 4.547768 4.219242 2.886514 1.762948 21 H 3.511852 3.886642 2.597420 1.762942 2.886455 22 H 3.261077 4.715570 4.449873 3.419831 2.240718 23 H 3.850036 3.887021 2.380638 2.240509 3.421556 11 12 13 14 15 11 H 0.000000 12 H 2.497872 0.000000 13 C 2.689231 3.417770 0.000000 14 O 2.970929 3.090093 1.405419 0.000000 15 C 4.109513 3.376284 2.289432 1.455949 0.000000 16 C 3.723774 3.876627 1.354094 2.266034 2.289424 17 H 4.991363 4.368190 3.019244 2.078406 1.097052 18 H 4.148941 2.757051 2.970238 2.083037 1.097540 19 O 4.501165 3.913821 2.266064 2.333463 1.455931 20 H 2.597655 3.886734 3.893127 4.832853 5.632174 21 H 4.219359 4.548025 4.266911 5.349440 5.631624 22 H 2.381479 3.886832 1.069461 2.065926 3.255444 23 H 4.451401 4.716440 2.247654 3.317038 3.255395 16 17 18 19 20 16 C 0.000000 17 H 3.019279 0.000000 18 H 2.970203 1.866291 0.000000 19 O 1.405453 2.078390 2.083049 0.000000 20 H 4.267601 6.636358 5.679383 5.350168 0.000000 21 H 3.892389 6.635793 5.678955 4.832396 2.256795 22 H 2.247678 3.878622 3.911152 3.317104 3.617603 23 H 1.069477 3.878516 3.911188 2.065916 4.427664 21 22 23 21 H 0.000000 22 H 4.426602 0.000000 23 H 3.617272 2.886239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9134887 1.0557862 0.9738624 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3186849882 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224278949748E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548634 0.001627739 0.000032023 2 6 0.015534697 0.005470308 0.011709121 3 6 0.001530938 0.000154101 0.001355212 4 6 0.001521750 -0.000153685 0.001348706 5 6 0.015501107 -0.005463432 0.011674141 6 6 0.000549332 -0.001627321 0.000025210 7 1 -0.000732137 -0.000177179 -0.000318922 8 1 0.001478722 0.000481091 0.000967418 9 1 -0.000849940 -0.000048837 0.000199071 10 1 -0.000848920 0.000048363 0.000197982 11 1 0.001478837 -0.000481271 0.000966758 12 1 -0.000730853 0.000176324 -0.000318607 13 6 -0.014760952 0.001207370 -0.014770646 14 8 -0.002340552 -0.000470675 0.000929503 15 6 -0.001697273 -0.000004433 0.000916601 16 6 -0.014787852 -0.001201284 -0.014802725 17 1 -0.000163215 -0.000000297 0.000132063 18 1 -0.000063797 0.000000201 0.000055772 19 8 -0.002333381 0.000462616 0.000927941 20 1 0.000546454 0.000141794 -0.000971300 21 1 0.000548366 -0.000141153 -0.000973100 22 1 0.000034439 -0.000177837 0.000358267 23 1 0.000035598 0.000177500 0.000359511 ------------------------------------------------------------------- Cartesian Forces: Max 0.015534697 RMS 0.005014582 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 = 0.000002339 at pt 34 Maximum DWI gradient std dev = 0.003918616 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54681 # 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 0.643505 0.724921 1.441286 2 6 0 1.123200 1.390936 0.368039 3 6 0 2.121011 0.772540 -0.573000 4 6 0 2.121972 -0.770498 -0.573927 5 6 0 1.124773 -1.391256 0.366182 6 6 0 0.644206 -0.727218 1.440248 7 1 0 0.109409 1.231922 2.240542 8 1 0 0.939583 2.454511 0.226931 9 1 0 2.006731 1.158335 -1.602525 10 1 0 2.008276 -1.155197 -1.603930 11 1 0 0.942128 -2.454772 0.223449 12 1 0 0.110443 -1.235854 2.238692 13 6 0 -0.677666 -0.675089 -1.050884 14 8 0 -1.717309 -1.167195 -0.243832 15 6 0 -2.374879 -0.000873 0.328791 16 6 0 -0.678151 0.676811 -1.049766 17 1 0 -3.421063 -0.001039 -0.001558 18 1 0 -2.203251 -0.001664 1.412750 19 8 0 -1.718259 1.166857 -0.242015 20 1 0 3.123445 -1.125660 -0.238869 21 1 0 3.122082 1.128541 -0.237627 22 1 0 -0.204985 -1.443877 -1.623929 23 1 0 -0.206324 1.446849 -1.621858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351126 0.000000 3 C 2.498527 1.504524 0.000000 4 C 2.912598 2.560594 1.543039 0.000000 5 C 2.421916 2.782194 2.560579 1.504511 0.000000 6 C 1.452140 2.421909 2.912626 2.498513 1.351114 7 H 1.086793 2.135257 3.489067 3.997666 3.380126 8 H 2.133963 1.088493 2.205603 3.527053 3.852741 9 H 3.363186 2.172062 1.105360 2.188993 3.339772 10 H 3.830246 3.339882 2.188994 1.105362 2.172013 11 H 3.418004 3.852682 3.526987 2.205588 1.088483 12 H 2.182808 3.380096 3.997704 3.489073 2.135254 13 C 3.149037 3.086247 3.186941 2.841578 2.402032 14 O 3.463116 3.871293 4.313192 3.873812 2.915434 15 C 3.297736 3.765001 4.650207 4.650688 3.765917 16 C 2.820359 2.401043 2.841087 3.187760 3.087450 17 H 4.373732 4.767025 5.624905 5.625382 4.767868 18 H 2.938156 3.754468 4.820978 4.821364 3.755265 19 O 2.933725 2.914836 3.873633 4.314034 3.872555 20 H 3.521033 3.271478 2.172483 1.114160 2.105070 21 H 3.020762 2.105045 1.114161 2.172479 3.271576 22 H 3.849566 3.710549 3.380416 2.640203 2.394069 23 H 3.259791 2.393835 2.640319 3.381679 3.712003 6 7 8 9 10 6 C 0.000000 7 H 2.182821 0.000000 8 H 3.418009 2.497707 0.000000 9 H 3.830177 4.286538 2.483100 0.000000 10 H 3.363164 4.907544 4.186185 2.313533 0.000000 11 H 2.133963 4.284133 4.909284 4.185941 2.482917 12 H 1.086796 2.467777 4.284092 4.907443 4.286492 13 C 2.820603 3.884542 3.747359 3.297232 2.783998 14 O 2.933677 3.907016 4.516353 4.595935 3.966106 15 C 3.298149 3.368421 4.126129 4.926688 4.927467 16 C 3.149618 3.428487 2.721623 2.783164 3.298521 17 H 4.374078 4.360211 5.009707 5.776521 5.777318 18 H 2.938571 2.748704 4.161294 5.306735 5.307349 19 O 3.463924 3.083455 2.990332 3.965680 4.597153 20 H 3.020731 4.559614 4.219460 2.885003 1.762914 21 H 3.521218 3.902334 2.595634 1.762907 2.884927 22 H 3.259433 4.710932 4.464655 3.415209 2.232098 23 H 3.850514 3.881238 2.397187 2.231867 3.416931 11 12 13 14 15 11 H 0.000000 12 H 2.497732 0.000000 13 C 2.723036 3.428831 0.000000 14 O 2.991457 3.083556 1.405119 0.000000 15 C 4.127379 3.368936 2.288800 1.456229 0.000000 16 C 3.748758 3.885115 1.351901 2.264892 2.288790 17 H 5.010876 4.360623 3.013579 2.078796 1.097102 18 H 4.162402 2.749289 2.974963 2.082994 1.097462 19 O 4.517800 3.907823 2.264922 2.334053 1.456215 20 H 2.595847 3.902387 3.912905 4.840935 5.640829 21 H 4.219587 4.559878 4.283988 5.356319 5.640301 22 H 2.398037 3.881057 1.069038 2.065998 3.256351 23 H 4.466178 4.711802 2.247398 3.318924 3.256311 16 17 18 19 20 16 C 0.000000 17 H 3.013600 0.000000 18 H 2.974935 1.866369 0.000000 19 O 1.405145 2.078784 2.083004 0.000000 20 H 4.284692 6.644673 5.689016 5.357028 0.000000 21 H 3.912212 6.644128 5.688610 4.840495 2.254201 22 H 2.247413 3.880339 3.910814 3.318979 3.619130 23 H 1.069050 3.880244 3.910850 2.065988 4.429201 21 22 23 21 H 0.000000 22 H 4.428153 0.000000 23 H 3.618799 2.890727 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9055890 1.0502719 0.9696888 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8918612329 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255605904312E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506163 0.001208590 0.000173525 2 6 0.014640940 0.004804241 0.010900142 3 6 0.001858274 0.000151112 0.001443178 4 6 0.001849139 -0.000150660 0.001436853 5 6 0.014611410 -0.004798391 0.010869581 6 6 0.000505644 -0.001208702 0.000167435 7 1 -0.000617590 -0.000146794 -0.000275888 8 1 0.001588245 0.000476332 0.001053718 9 1 -0.000853192 -0.000065388 0.000215221 10 1 -0.000852310 0.000064848 0.000214140 11 1 0.001587930 -0.000476369 0.001052776 12 1 -0.000616580 0.000146037 -0.000275649 13 6 -0.013950621 0.000817088 -0.013835621 14 8 -0.002554991 -0.000351676 0.000687023 15 6 -0.001694763 -0.000003944 0.000911238 16 6 -0.013972734 -0.000810504 -0.013862812 17 1 -0.000169630 -0.000000355 0.000148884 18 1 -0.000054433 0.000000170 0.000054443 19 8 -0.002549950 0.000343930 0.000684888 20 1 0.000541266 0.000110786 -0.000987383 21 1 0.000542979 -0.000110121 -0.000989030 22 1 -0.000173011 -0.000129862 0.000106248 23 1 -0.000172184 0.000129630 0.000107089 ------------------------------------------------------------------- Cartesian Forces: Max 0.014640940 RMS 0.004710672 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 = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003063915 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80465 # 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 0.644007 0.725999 1.441483 2 6 0 1.137286 1.395368 0.378500 3 6 0 2.122967 0.772665 -0.571542 4 6 0 2.123919 -0.770623 -0.572476 5 6 0 1.138831 -1.395683 0.376615 6 6 0 0.644707 -0.728296 1.440439 7 1 0 0.102654 1.230428 2.237675 8 1 0 0.958712 2.460027 0.239672 9 1 0 1.996714 1.157557 -1.600207 10 1 0 1.998269 -1.154425 -1.601624 11 1 0 0.961252 -2.460289 0.236178 12 1 0 0.103699 -1.234368 2.235826 13 6 0 -0.691129 -0.674288 -1.064124 14 8 0 -1.719287 -1.167423 -0.243412 15 6 0 -2.376551 -0.000876 0.329690 16 6 0 -0.691634 0.676016 -1.063030 17 1 0 -3.423103 -0.001043 0.000305 18 1 0 -2.203801 -0.001662 1.413390 19 8 0 -1.720233 1.167080 -0.241597 20 1 0 3.130089 -1.124663 -0.250376 21 1 0 3.128746 1.127552 -0.249152 22 1 0 -0.207738 -1.445571 -1.624079 23 1 0 -0.209069 1.448543 -1.622000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349559 0.000000 3 C 2.498353 1.503964 0.000000 4 C 2.913082 2.563068 1.543288 0.000000 5 C 2.424939 2.791052 2.563057 1.503953 0.000000 6 C 1.454296 2.424933 2.913109 2.498337 1.349550 7 H 1.086938 2.134057 3.490403 3.998333 3.381370 8 H 2.133129 1.088421 2.204710 3.529078 3.862343 9 H 3.356775 2.170358 1.105547 2.188673 3.341082 10 H 3.824986 3.341201 2.188674 1.105549 2.170315 11 H 3.421379 3.862296 3.529020 2.204696 1.088413 12 H 2.183107 3.381342 3.998368 3.490403 2.134055 13 C 3.165669 3.115725 3.202412 2.859283 2.438216 14 O 3.465411 3.887760 4.316772 3.877624 2.933491 15 C 3.299728 3.781393 4.653627 4.654100 3.782275 16 C 2.838841 2.437299 2.858825 3.203240 3.116908 17 H 4.375725 4.784364 5.628900 5.629368 4.785172 18 H 2.939437 3.766370 4.822909 4.823290 3.767145 19 O 2.935463 2.932925 3.877449 4.317602 3.888983 20 H 3.530996 3.273729 2.171933 1.114212 2.105155 21 H 3.032065 2.105134 1.114214 2.171931 3.273845 22 H 3.852124 3.726975 3.385349 2.645383 2.412160 23 H 3.261094 2.411949 2.645499 3.386596 3.728393 6 7 8 9 10 6 C 0.000000 7 H 2.183119 0.000000 8 H 3.421381 2.497352 0.000000 9 H 3.824905 4.280434 2.481740 0.000000 10 H 3.356763 4.901132 4.187518 2.311983 0.000000 11 H 2.133130 4.285390 4.920317 4.187278 2.481572 12 H 1.086941 2.464797 4.285351 4.901017 4.280398 13 C 2.839051 3.893573 3.774360 3.296596 2.784295 14 O 2.935413 3.901916 4.534693 4.588582 3.957919 15 C 3.300137 3.361990 4.145857 4.918529 4.919319 16 C 3.166269 3.439901 2.757421 2.783462 3.297904 17 H 4.376067 4.353539 5.031348 5.768744 5.769552 18 H 2.939851 2.741755 4.176004 5.298102 5.298731 19 O 3.466214 3.077940 3.013317 3.957476 4.589806 20 H 3.032010 4.571893 4.219600 2.883593 1.762888 21 H 3.531195 3.918179 2.592968 1.762880 2.883501 22 H 3.260739 4.708551 4.481949 3.411225 2.225250 23 H 3.853063 3.878381 2.419222 2.225001 3.412945 11 12 13 14 15 11 H 0.000000 12 H 2.497373 0.000000 13 C 2.758795 3.440220 0.000000 14 O 3.014431 3.078048 1.404941 0.000000 15 C 4.147094 3.362514 2.288416 1.456459 0.000000 16 C 3.775762 3.894172 1.350304 2.264091 2.288405 17 H 5.032504 4.353961 3.008313 2.079141 1.097162 18 H 4.177108 2.742356 2.979711 2.082965 1.097383 19 O 4.536126 3.902730 2.264121 2.334504 1.456449 20 H 2.593161 3.918198 3.932776 4.849569 5.649996 21 H 4.219736 4.572165 4.301425 5.363801 5.649487 22 H 2.420072 3.878205 1.068688 2.066007 3.257009 23 H 4.483463 4.709422 2.247224 3.320322 3.256975 16 17 18 19 20 16 C 0.000000 17 H 3.008324 0.000000 18 H 2.979690 1.866416 0.000000 19 O 1.404960 2.079133 2.082973 0.000000 20 H 4.302141 6.653546 5.699089 5.364493 0.000000 21 H 3.932122 6.653020 5.698704 4.849146 2.252215 22 H 2.247234 3.881218 3.910928 3.320368 3.623690 23 H 1.068697 3.881132 3.910964 2.065999 4.433138 21 22 23 21 H 0.000000 22 H 4.432100 0.000000 23 H 3.623363 2.894114 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978082 1.0445323 0.9654033 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4499067650 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285024967894E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488956 0.000890855 0.000258926 2 6 0.013612622 0.004091855 0.010033445 3 6 0.002095691 0.000134383 0.001474033 4 6 0.002086955 -0.000133897 0.001468004 5 6 0.013587054 -0.004087110 0.010007292 6 6 0.000487462 -0.000891253 0.000253602 7 1 -0.000505397 -0.000117373 -0.000232395 8 1 0.001637949 0.000449135 0.001096244 9 1 -0.000829856 -0.000076953 0.000227678 10 1 -0.000829152 0.000076384 0.000226624 11 1 0.001637302 -0.000449062 0.001095124 12 1 -0.000504662 0.000116739 -0.000232227 13 6 -0.013021928 0.000550987 -0.012730284 14 8 -0.002703828 -0.000236258 0.000415753 15 6 -0.001658591 -0.000003451 0.000891998 16 6 -0.013039495 -0.000544376 -0.012752463 17 1 -0.000172685 -0.000000388 0.000165267 18 1 -0.000038934 0.000000145 0.000051504 19 8 -0.002700619 0.000229092 0.000413082 20 1 0.000517266 0.000078609 -0.000969830 21 1 0.000518734 -0.000077944 -0.000971240 22 1 -0.000332707 -0.000091618 -0.000095331 23 1 -0.000332137 0.000091497 -0.000094804 ------------------------------------------------------------------- Cartesian Forces: Max 0.013612622 RMS 0.004367242 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547209 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06250 # 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 0.644535 0.726847 1.441782 2 6 0 1.151318 1.399383 0.388810 3 6 0 2.125280 0.772775 -0.569962 4 6 0 2.126224 -0.770733 -0.570902 5 6 0 1.152839 -1.399693 0.386899 6 6 0 0.645233 -0.729145 1.440733 7 1 0 0.096774 1.229163 2.235107 8 1 0 0.979598 2.465592 0.253674 9 1 0 1.986351 1.156622 -1.597616 10 1 0 1.987914 -1.153496 -1.599044 11 1 0 0.982129 -2.465854 0.250165 12 1 0 0.097827 -1.233111 2.233260 13 6 0 -0.704586 -0.673697 -1.077157 14 8 0 -1.721515 -1.167581 -0.243182 15 6 0 -2.378300 -0.000880 0.330633 16 6 0 -0.705108 0.675431 -1.076085 17 1 0 -3.425320 -0.001049 0.002517 18 1 0 -2.204163 -0.001660 1.414033 19 8 0 -1.722460 1.167233 -0.241369 20 1 0 3.136893 -1.123989 -0.262367 21 1 0 3.135569 1.126887 -0.261159 22 1 0 -0.212531 -1.446819 -1.626378 23 1 0 -0.213855 1.449792 -1.624294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348289 0.000000 3 C 2.498365 1.503490 0.000000 4 C 2.913596 2.565325 1.543509 0.000000 5 C 2.427617 2.799078 2.565316 1.503481 0.000000 6 C 1.455993 2.427611 2.913623 2.498347 1.348282 7 H 1.087073 2.133038 3.491639 3.998992 3.382607 8 H 2.132393 1.088371 2.203768 3.531073 3.871459 9 H 3.350092 2.168432 1.105763 2.188242 3.341825 10 H 3.819291 3.341953 2.188242 1.105764 2.168395 11 H 3.424508 3.871421 3.531023 2.203756 1.088364 12 H 2.183291 3.382582 3.999025 3.491634 2.133037 13 C 3.182249 3.145012 3.218334 2.877359 2.473976 14 O 3.467875 3.904087 4.320834 3.882008 2.951743 15 C 3.301783 3.797674 4.657451 4.657916 3.798524 16 C 2.857242 2.473123 2.876931 3.219167 3.146177 17 H 4.377789 4.801672 5.633445 5.633903 4.802447 18 H 2.940506 3.777997 4.824942 4.825318 3.778751 19 O 2.937618 2.951207 3.881839 4.321652 3.905275 20 H 3.541407 3.276270 2.171564 1.114197 2.105714 21 H 3.043894 2.105698 1.114198 2.171561 3.276402 22 H 3.856552 3.744588 3.392341 2.653469 2.433052 23 H 3.265012 2.432864 2.653587 3.393573 3.745973 6 7 8 9 10 6 C 0.000000 7 H 2.183302 0.000000 8 H 3.424508 2.496840 0.000000 9 H 3.819198 4.273819 2.480772 0.000000 10 H 3.350091 4.894302 4.188922 2.310119 0.000000 11 H 2.132395 4.286840 4.931447 4.188685 2.480617 12 H 1.087076 2.462275 4.286803 4.894175 4.273794 13 C 2.857421 3.903095 3.802989 3.295768 2.784264 14 O 2.937565 3.897752 4.554430 4.580904 3.949484 15 C 3.302188 3.356489 4.167120 4.910003 4.910804 16 C 3.182864 3.451612 2.794847 2.783431 3.297094 17 H 4.378127 4.347761 5.054770 5.760800 5.761617 18 H 2.940919 2.735581 4.191671 5.288861 5.289506 19 O 3.468672 3.073496 3.038408 3.949025 4.582133 20 H 3.043817 4.584433 4.219634 2.882329 1.762876 21 H 3.541619 3.933965 2.589477 1.762868 2.882221 22 H 3.264657 4.708250 4.501415 3.407905 2.220077 23 H 3.857485 3.878162 2.446006 2.219813 3.409623 11 12 13 14 15 11 H 0.000000 12 H 2.496860 0.000000 13 C 2.796179 3.451908 0.000000 14 O 3.039505 3.073607 1.404843 0.000000 15 C 4.168339 3.357021 2.288203 1.456648 0.000000 16 C 3.804389 3.903716 1.349129 2.263517 2.288192 17 H 5.055908 4.348190 3.003423 2.079452 1.097229 18 H 4.192767 2.736195 2.984358 2.082950 1.097305 19 O 4.555845 3.898574 2.263544 2.334815 1.456640 20 H 2.589653 3.933953 3.952671 4.858642 5.659539 21 H 4.219780 4.584713 4.319114 5.371794 5.659048 22 H 2.446847 3.877989 1.068401 2.065972 3.257482 23 H 4.502916 4.709122 2.247082 3.321318 3.257454 16 17 18 19 20 16 C 0.000000 17 H 3.003425 0.000000 18 H 2.984343 1.866441 0.000000 19 O 1.404858 2.079446 2.082955 0.000000 20 H 4.319840 6.662868 5.709363 5.372472 0.000000 21 H 3.952052 6.662359 5.708995 4.858237 2.250876 22 H 2.247088 3.881439 3.911417 3.321356 3.630894 23 H 1.068408 3.881360 3.911453 2.065965 4.439223 21 22 23 21 H 0.000000 22 H 4.438194 0.000000 23 H 3.630571 2.896612 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902266 1.0385961 0.9610230 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9973440035 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312361708639E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495111 0.000655072 0.000310543 2 6 0.012542102 0.003399727 0.009161134 3 6 0.002250946 0.000110437 0.001459874 4 6 0.002242842 -0.000109941 0.001454223 5 6 0.012520189 -0.003396020 0.009139099 6 6 0.000492881 -0.000655586 0.000305943 7 1 -0.000402788 -0.000090742 -0.000191400 8 1 0.001636357 0.000406067 0.001101320 9 1 -0.000786117 -0.000083246 0.000236330 10 1 -0.000785609 0.000082676 0.000235323 11 1 0.001635474 -0.000405930 0.001100114 12 1 -0.000402308 0.000090238 -0.000191306 13 6 -0.012049239 0.000372321 -0.011562245 14 8 -0.002805747 -0.000136969 0.000137902 15 6 -0.001597609 -0.000002989 0.000864185 16 6 -0.012062803 -0.000366021 -0.011579717 17 1 -0.000173075 -0.000000409 0.000181142 18 1 -0.000018854 0.000000130 0.000047408 19 8 -0.002804059 0.000130559 0.000134796 20 1 0.000481866 0.000049984 -0.000927366 21 1 0.000483085 -0.000049339 -0.000928495 22 1 -0.000446515 -0.000063181 -0.000244557 23 1 -0.000446128 0.000063162 -0.000244245 ------------------------------------------------------------------- Cartesian Forces: Max 0.012542102 RMS 0.004012693 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 = 0.000000418 at pt 34 Maximum DWI gradient std dev = 0.002303492 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32037 # 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 0.645123 0.727517 1.442167 2 6 0 1.165302 1.402965 0.398981 3 6 0 2.127929 0.772864 -0.568281 4 6 0 2.128864 -0.770821 -0.569227 5 6 0 1.166798 -1.403271 0.397047 6 6 0 0.645817 -0.729815 1.441113 7 1 0 0.091744 1.228121 2.232839 8 1 0 1.001933 2.471060 0.268709 9 1 0 1.975806 1.155569 -1.594746 10 1 0 1.977375 -1.152451 -1.596187 11 1 0 1.004451 -2.471320 0.265183 12 1 0 0.092803 -1.232075 2.230992 13 6 0 -0.718041 -0.673255 -1.089942 14 8 0 -1.724007 -1.167676 -0.243171 15 6 0 -2.380116 -0.000883 0.331621 16 6 0 -0.718577 0.674997 -1.088887 17 1 0 -3.427718 -0.001054 0.005133 18 1 0 -2.204257 -0.001658 1.414668 19 8 0 -1.724951 1.167322 -0.241361 20 1 0 3.143775 -1.123620 -0.274660 21 1 0 3.142467 1.126528 -0.273465 22 1 0 -0.219094 -1.447722 -1.630529 23 1 0 -0.220413 1.450695 -1.628442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347240 0.000000 3 C 2.498534 1.503088 0.000000 4 C 2.914140 2.567337 1.543685 0.000000 5 C 2.429954 2.806237 2.567332 1.503080 0.000000 6 C 1.457332 2.429949 2.914166 2.498515 1.347234 7 H 1.087195 2.132166 3.492790 3.999650 3.383799 8 H 2.131727 1.088341 2.202791 3.532973 3.879960 9 H 3.343171 2.166349 1.105999 2.187714 3.342064 10 H 3.813236 3.342200 2.187714 1.106000 2.166316 11 H 3.427384 3.879930 3.532930 2.202781 1.088335 12 H 2.183415 3.383778 3.999681 3.492782 2.132165 13 C 3.198743 3.174045 3.234646 2.895778 2.509318 14 O 3.470576 3.920288 4.325367 3.886955 2.970209 15 C 3.303929 3.813832 4.661650 4.662106 3.814653 16 C 2.875530 2.508522 2.895376 3.235483 3.175190 17 H 4.379944 4.818943 5.638525 5.638974 4.819687 18 H 2.941329 3.789263 4.826987 4.827358 3.789998 19 O 2.940229 2.969702 3.886793 4.326174 3.921445 20 H 3.552107 3.278990 2.171361 1.114128 2.106616 21 H 3.056033 2.106605 1.114129 2.171359 3.279137 22 H 3.862641 3.763227 3.401160 2.664106 2.456366 23 H 3.271205 2.456201 2.664227 3.402377 3.764583 6 7 8 9 10 6 C 0.000000 7 H 2.183424 0.000000 8 H 3.427382 2.496226 0.000000 9 H 3.813133 4.266773 2.480203 0.000000 10 H 3.343181 4.887143 4.190364 2.308021 0.000000 11 H 2.131729 4.288422 4.942382 4.190131 2.480060 12 H 1.087197 2.460197 4.288388 4.887005 4.266761 13 C 2.875683 3.913037 3.832879 3.294881 2.784094 14 O 2.940171 3.894537 4.575278 4.573056 3.940953 15 C 3.304329 3.351891 4.189596 4.901258 4.902069 16 C 3.199370 3.463586 2.833560 2.783261 3.296221 17 H 4.380276 4.342829 5.079629 5.752866 5.753691 18 H 2.941740 2.730088 4.207994 5.279079 5.279736 19 O 3.471368 3.070137 3.065257 3.940482 4.574289 20 H 3.055937 4.597078 4.219533 2.881229 1.762882 21 H 3.552330 3.949530 2.585266 1.762874 2.881107 22 H 3.270849 4.709816 4.522705 3.405289 2.216492 23 H 3.863567 3.880267 2.476783 2.216216 3.407005 11 12 13 14 15 11 H 0.000000 12 H 2.496244 0.000000 13 C 2.834851 3.463863 0.000000 14 O 3.066333 3.070249 1.404792 0.000000 15 C 4.190795 3.352427 2.288104 1.456802 0.000000 16 C 3.834272 3.913675 1.348253 2.263089 2.288094 17 H 5.080744 4.343262 2.998898 2.079733 1.097299 18 H 4.209079 2.730713 2.988804 2.082946 1.097231 19 O 4.576673 3.895364 2.263113 2.334999 1.456795 20 H 2.585427 3.949492 3.972548 4.868083 5.669346 21 H 4.219688 4.597365 4.336978 5.380229 5.668872 22 H 2.477608 3.880094 1.068168 2.065903 3.257821 23 H 4.524192 4.710689 2.246950 3.321993 3.257798 16 17 18 19 20 16 C 0.000000 17 H 2.998895 0.000000 18 H 2.988795 1.866453 0.000000 19 O 1.404804 2.079730 2.082950 0.000000 20 H 4.337712 6.672552 5.719622 5.380894 0.000000 21 H 3.971958 6.672061 5.719271 4.867695 2.250149 22 H 2.246953 3.881173 3.912186 3.322025 3.640372 23 H 1.068173 3.881101 3.912222 2.065897 4.447200 21 22 23 21 H 0.000000 22 H 4.446176 0.000000 23 H 3.640056 2.898418 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8828931 1.0324833 0.9565559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5373293347 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337563648646E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=8.92D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522917 0.000482021 0.000343085 2 6 0.011481238 0.002765727 0.008313171 3 6 0.002336762 0.000084864 0.001413810 4 6 0.002329423 -0.000084398 0.001408586 5 6 0.011462582 -0.002762912 0.008294821 6 6 0.000520163 -0.000482527 0.000339118 7 1 -0.000313031 -0.000067908 -0.000154635 8 1 0.001593333 0.000353464 0.001076458 9 1 -0.000727901 -0.000084705 0.000241251 10 1 -0.000727583 0.000084153 0.000240306 11 1 0.001592298 -0.000353308 0.001075240 12 1 -0.000312778 0.000067523 -0.000154615 13 6 -0.011075924 0.000252726 -0.010399690 14 8 -0.002875540 -0.000059688 -0.000130793 15 6 -0.001518884 -0.000002583 0.000831525 16 6 -0.011086116 -0.000246944 -0.010412967 17 1 -0.000171368 -0.000000417 0.000196371 18 1 0.000004141 0.000000120 0.000042543 19 8 -0.002875072 0.000054116 -0.000134218 20 1 0.000440842 0.000027247 -0.000867773 21 1 0.000441834 -0.000026637 -0.000868615 22 1 -0.000520801 -0.000043024 -0.000346582 23 1 -0.000520536 0.000043089 -0.000346395 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481238 RMS 0.003663822 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002271442 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57823 # 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 0.645807 0.728047 1.442633 2 6 0 1.179243 1.406114 0.409022 3 6 0 2.130892 0.772928 -0.566515 4 6 0 2.131818 -0.770884 -0.567468 5 6 0 1.180717 -1.406418 0.407067 6 6 0 0.646498 -0.730346 1.441574 7 1 0 0.087522 1.227286 2.230862 8 1 0 1.025410 2.476305 0.284556 9 1 0 1.965236 1.154442 -1.591596 10 1 0 1.966808 -1.151330 -1.593050 11 1 0 1.027912 -2.476564 0.281012 12 1 0 0.088582 -1.231245 2.229014 13 6 0 -0.731501 -0.672922 -1.102452 14 8 0 -1.726784 -1.167716 -0.243407 15 6 0 -2.381992 -0.000886 0.332659 16 6 0 -0.732048 0.674670 -1.101412 17 1 0 -3.430300 -0.001061 0.008213 18 1 0 -2.203999 -0.001656 1.415286 19 8 0 -1.727728 1.167357 -0.241600 20 1 0 3.150679 -1.123517 -0.287093 21 1 0 3.149385 1.126435 -0.285908 22 1 0 -0.227183 -1.448363 -1.636244 23 1 0 -0.228499 1.451338 -1.634154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346359 0.000000 3 C 2.498834 1.502743 0.000000 4 C 2.914709 2.569096 1.543812 0.000000 5 C 2.431967 2.812533 2.569093 1.502736 0.000000 6 C 1.458393 2.431963 2.914735 2.498814 1.346354 7 H 1.087302 2.131416 3.493869 4.000310 3.384922 8 H 2.131114 1.088331 2.201796 3.534730 3.887758 9 H 3.336054 2.164162 1.106248 2.187114 3.341874 10 H 3.806898 3.342017 2.187113 1.106249 2.164134 11 H 3.429999 3.887734 3.534694 2.201788 1.088326 12 H 2.183510 3.384904 4.000340 3.493860 2.131416 13 C 3.215144 3.202794 3.251308 2.914516 2.544257 14 O 3.473591 3.936402 4.330376 3.892467 2.988923 15 C 3.306198 3.829866 4.666200 4.666648 3.830659 16 C 2.893700 2.543512 2.914137 3.252146 3.203921 17 H 4.382215 4.836184 5.644132 5.644572 4.836900 18 H 2.941871 3.800094 4.828954 4.829320 3.800811 19 O 2.943349 2.988443 3.892312 4.331173 3.937530 20 H 3.562951 3.281794 2.171300 1.114019 2.107756 21 H 3.068301 2.107750 1.114019 2.171299 3.281952 22 H 3.870188 3.782749 3.411593 2.676966 2.481746 23 H 3.279357 2.481602 2.677091 3.412798 3.784077 6 7 8 9 10 6 C 0.000000 7 H 2.183518 0.000000 8 H 3.429996 2.495554 0.000000 9 H 3.806786 4.259378 2.480029 0.000000 10 H 3.336075 4.879737 4.191822 2.305773 0.000000 11 H 2.131117 4.290076 4.952871 4.191592 2.479895 12 H 1.087304 2.458531 4.290045 4.879589 4.259377 13 C 2.893830 3.923336 3.863698 3.294072 2.783961 14 O 2.943284 3.892267 4.596978 4.565199 3.932484 15 C 3.306592 3.348145 4.212977 4.892436 4.893254 16 C 3.215779 3.475791 2.873230 2.783128 3.295423 17 H 4.382541 4.338672 5.105591 5.745118 5.745950 18 H 2.942280 2.725166 4.224680 5.268816 5.269485 19 O 3.474378 3.067864 3.093534 3.932002 4.566435 20 H 3.068191 4.609696 4.219273 2.880295 1.762909 21 H 3.563183 3.964758 2.580474 1.762900 2.880161 22 H 3.278999 4.713029 4.545490 3.403423 2.214429 23 H 3.871107 3.884381 2.510835 2.214144 3.405136 11 12 13 14 15 11 H 0.000000 12 H 2.495570 0.000000 13 C 2.874480 3.476051 0.000000 14 O 3.094583 3.067972 1.404766 0.000000 15 C 4.214153 3.348683 2.288076 1.456929 0.000000 16 C 3.865078 3.923988 1.347593 2.262755 2.288067 17 H 5.106681 4.339107 2.994744 2.079992 1.097368 18 H 4.225753 2.725797 2.992967 2.082953 1.097162 19 O 4.598351 3.893097 2.262777 2.335074 1.456924 20 H 2.580623 3.964698 3.992389 4.877858 5.679334 21 H 4.219437 4.609989 4.354964 5.389059 5.678874 22 H 2.511639 3.884207 1.067979 2.065807 3.258061 23 H 4.546960 4.713900 2.246820 3.322421 3.258042 16 17 18 19 20 16 C 0.000000 17 H 2.994736 0.000000 18 H 2.992963 1.866459 0.000000 19 O 1.404776 2.079990 2.082954 0.000000 20 H 4.355704 6.682544 5.729680 5.389715 0.000000 21 H 3.991824 6.682067 5.729343 4.877486 2.249953 22 H 2.246821 3.880577 3.913131 3.322447 3.651806 23 H 1.067983 3.880510 3.913167 2.065802 4.456826 21 22 23 21 H 0.000000 22 H 4.455806 0.000000 23 H 3.651497 2.899702 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758339 1.0262065 0.9520026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0718896220 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360652559817E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000570376 0.000355568 0.000365543 2 6 0.010457315 0.002208157 0.007505565 3 6 0.002367111 0.000061593 0.001348261 4 6 0.002360575 -0.000061184 0.001343471 5 6 0.010441482 -0.002206082 0.007490413 6 6 0.000567293 -0.000355995 0.000362100 7 1 -0.000236778 -0.000049227 -0.000122805 8 1 0.001518833 0.000296873 0.001029108 9 1 -0.000660503 -0.000082251 0.000242663 10 1 -0.000660361 0.000081728 0.000241789 11 1 0.001517717 -0.000296717 0.001027932 12 1 -0.000236716 0.000048953 -0.000122859 13 6 -0.010127642 0.000172312 -0.009283785 14 8 -0.002923144 -0.000005127 -0.000380163 15 6 -0.001428326 -0.000002247 0.000796702 16 6 -0.010135089 -0.000167163 -0.009293516 17 1 -0.000167990 -0.000000415 0.000210756 18 1 0.000028485 0.000000117 0.000037198 19 8 -0.002923627 0.000000414 -0.000383766 20 1 0.000398248 0.000010852 -0.000797450 21 1 0.000399034 -0.000010291 -0.000798028 22 1 -0.000563242 -0.000029164 -0.000409628 23 1 -0.000563049 0.000029298 -0.000409500 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457315 RMS 0.003330115 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002387755 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83611 # 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 0.646631 0.728467 1.443181 2 6 0 1.193149 1.408848 0.418941 3 6 0 2.134155 0.772966 -0.564674 4 6 0 2.135073 -0.770922 -0.565633 5 6 0 1.194604 -1.409149 0.416967 6 6 0 0.647318 -0.730766 1.442117 7 1 0 0.084059 1.226636 2.229161 8 1 0 1.049736 2.481229 0.301011 9 1 0 1.954786 1.153280 -1.588167 10 1 0 1.956360 -1.150176 -1.589635 11 1 0 1.052219 -2.481486 0.297447 12 1 0 0.085120 -1.230598 2.227312 13 6 0 -0.744971 -0.672667 -1.114675 14 8 0 -1.729871 -1.167713 -0.243914 15 6 0 -2.383918 -0.000889 0.333748 16 6 0 -0.745526 0.674422 -1.113646 17 1 0 -3.433073 -0.001067 0.011821 18 1 0 -2.203309 -0.001655 1.415879 19 8 0 -1.730816 1.167350 -0.242111 20 1 0 3.157572 -1.123630 -0.299519 21 1 0 3.156292 1.126557 -0.298341 22 1 0 -0.236589 -1.448810 -1.643261 23 1 0 -0.237902 1.451788 -1.641169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345611 0.000000 3 C 2.499238 1.502443 0.000000 4 C 2.915297 2.570604 1.543890 0.000000 5 C 2.433678 2.817998 2.570603 1.502437 0.000000 6 C 1.459234 2.433675 2.915323 2.499218 1.345607 7 H 1.087394 2.130770 3.494886 4.000971 3.385959 8 H 2.130545 1.088336 2.200803 3.536314 3.894800 9 H 3.328785 2.161918 1.106503 2.186466 3.341329 10 H 3.800349 3.341477 2.186465 1.106504 2.161895 11 H 3.432346 3.894781 3.536283 2.200797 1.088332 12 H 2.183596 3.385943 4.001000 3.494875 2.130771 13 C 3.231463 3.231253 3.268291 2.933557 2.578814 14 O 3.477003 3.952480 4.335877 3.898556 3.007924 15 C 3.308630 3.845781 4.671082 4.671522 3.846549 16 C 2.911767 2.578113 2.933197 3.269127 3.232360 17 H 4.384632 4.853405 5.650265 5.650697 4.854093 18 H 2.942105 3.810425 4.830758 4.831120 3.811126 19 O 2.947046 3.007472 3.898409 4.336665 3.953582 20 H 3.573806 3.284598 2.171351 1.113878 2.109057 21 H 3.080547 2.109055 1.113878 2.171350 3.284767 22 H 3.879012 3.803030 3.423459 2.691764 2.508870 23 H 3.289195 2.508746 2.691894 3.424650 3.804333 6 7 8 9 10 6 C 0.000000 7 H 2.183603 0.000000 8 H 3.432343 2.494855 0.000000 9 H 3.800227 4.251706 2.480234 0.000000 10 H 3.328816 4.872160 4.193281 2.303456 0.000000 11 H 2.130548 4.291739 4.962717 4.193053 2.480108 12 H 1.087395 2.457235 4.291710 4.872002 4.251716 13 C 2.911877 3.933940 3.895150 3.293474 2.784025 14 O 2.946973 3.890932 4.619301 4.557492 3.924229 15 C 3.309017 3.345193 4.236976 4.883669 4.884494 16 C 3.232104 3.488196 2.913549 2.783193 3.294832 17 H 4.384951 4.335212 5.132348 5.737726 5.738562 18 H 2.942511 2.720695 4.241456 5.258130 5.258808 19 O 3.477786 3.066671 3.122936 3.923740 4.558730 20 H 3.080425 4.622170 4.218840 2.879518 1.762956 21 H 3.574045 3.979561 2.575255 1.762947 2.879373 22 H 3.288836 4.717678 4.569467 3.402357 2.213840 23 H 3.879924 3.890220 2.547513 2.213549 3.404065 11 12 13 14 15 11 H 0.000000 12 H 2.494871 0.000000 13 C 2.914757 3.488439 0.000000 14 O 3.123956 3.066774 1.404750 0.000000 15 C 4.238127 3.345731 2.288091 1.457035 0.000000 16 C 3.896515 3.934600 1.347090 2.262484 2.288083 17 H 5.133410 4.335645 2.990974 2.080230 1.097434 18 H 4.242514 2.721329 2.996783 2.082966 1.097099 19 O 4.620651 3.891764 2.262503 2.335065 1.457031 20 H 2.575394 3.979483 4.012193 4.887959 5.689437 21 H 4.219012 4.622467 4.373038 5.398262 5.688990 22 H 2.548293 3.890045 1.067827 2.065691 3.258230 23 H 4.570918 4.718546 2.246692 3.322662 3.258214 16 17 18 19 20 16 C 0.000000 17 H 2.990964 0.000000 18 H 2.996783 1.866466 0.000000 19 O 1.404759 2.080230 2.082967 0.000000 20 H 4.373783 6.692808 5.739379 5.398910 0.000000 21 H 4.011650 6.692344 5.739054 4.887602 2.250187 22 H 2.246692 3.879789 3.914152 3.322684 3.664931 23 H 1.067830 3.879727 3.914187 2.065687 4.467890 21 22 23 21 H 0.000000 22 H 4.466875 0.000000 23 H 3.664630 2.900599 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690588 1.0197726 0.9473581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6021678906 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381696266125E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634768 0.000263318 0.000383142 2 6 0.009483377 0.001732715 0.006745739 3 6 0.002355073 0.000042699 0.001273692 4 6 0.002349318 -0.000042378 0.001269329 5 6 0.009469957 -0.001731221 0.006733289 6 6 0.000631517 -0.000263604 0.000380118 7 1 -0.000173088 -0.000034604 -0.000095837 8 1 0.001422073 0.000240695 0.000965922 9 1 -0.000588345 -0.000077033 0.000240882 10 1 -0.000588348 0.000076548 0.000240089 11 1 0.001420933 -0.000240568 0.000964829 12 1 -0.000173177 0.000034420 -0.000095956 13 6 -0.009219736 0.000117849 -0.008237916 14 8 -0.002954306 0.000029221 -0.000604152 15 6 -0.001330875 -0.000001965 0.000761540 16 6 -0.009225025 -0.000113359 -0.008244786 17 1 -0.000163262 -0.000000409 0.000224032 18 1 0.000052827 0.000000116 0.000031577 19 8 -0.002955492 -0.000033119 -0.000607787 20 1 0.000356694 0.000000074 -0.000721348 21 1 0.000357319 0.000000427 -0.000721695 22 1 -0.000581180 -0.000019775 -0.000442410 23 1 -0.000581021 0.000019953 -0.000442292 ------------------------------------------------------------------- Cartesian Forces: Max 0.009483377 RMS 0.003016568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593878 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.09399 # 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 0.647646 0.728799 1.443817 2 6 0 1.207024 1.411190 0.428738 3 6 0 2.137709 0.772983 -0.562759 4 6 0 2.138619 -0.770939 -0.563724 5 6 0 1.208459 -1.411488 0.426747 6 6 0 0.648328 -0.731100 1.442749 7 1 0 0.081316 1.226144 2.227725 8 1 0 1.074636 2.485759 0.317882 9 1 0 1.944592 1.152118 -1.584463 10 1 0 1.946165 -1.149021 -1.585944 11 1 0 1.077100 -2.486014 0.314299 12 1 0 0.082374 -1.230109 2.225872 13 6 0 -0.758456 -0.672471 -1.126603 14 8 0 -1.733302 -1.167680 -0.244715 15 6 0 -2.385890 -0.000892 0.334897 16 6 0 -0.759018 0.674233 -1.125583 17 1 0 -3.436041 -0.001075 0.016026 18 1 0 -2.202112 -0.001652 1.416438 19 8 0 -1.734249 1.167313 -0.242916 20 1 0 3.164442 -1.123907 -0.311808 21 1 0 3.163173 1.126844 -0.310635 22 1 0 -0.247135 -1.449114 -1.651357 23 1 0 -0.248444 1.452096 -1.649262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.499717 1.502182 0.000000 4 C 2.915893 2.571874 1.543923 0.000000 5 C 2.435113 2.822680 2.571876 1.502176 0.000000 6 C 1.459899 2.435111 2.915919 2.499698 1.344967 7 H 1.087471 2.130214 3.495841 4.001627 3.386898 8 H 2.130014 1.088354 2.199830 3.537707 3.901064 9 H 3.321407 2.159654 1.106760 2.185795 3.340499 10 H 3.793654 3.340652 2.185794 1.106760 2.159635 11 H 3.434424 3.901048 3.537681 2.199825 1.088350 12 H 2.183682 3.386885 4.001655 3.495830 2.130215 13 C 3.247728 3.259423 3.285579 2.952892 2.613006 14 O 3.480903 3.968580 4.341895 3.905245 3.027253 15 C 3.311267 3.861582 4.676282 4.676716 3.862326 16 C 2.929760 2.612344 2.952550 3.286412 3.260510 17 H 4.387232 4.870614 5.656930 5.657352 4.871277 18 H 2.942011 3.820194 4.832321 4.832679 3.820879 19 O 2.951403 3.026827 3.905106 4.342677 3.969659 20 H 3.584551 3.287341 2.171485 1.113716 2.110459 21 H 3.092639 2.110461 1.113715 2.171485 3.287517 22 H 3.888963 3.823965 3.436603 2.708262 2.537456 23 H 3.300495 2.537350 2.708396 3.437782 3.825244 6 7 8 9 10 6 C 0.000000 7 H 2.183688 0.000000 8 H 3.434421 2.494156 0.000000 9 H 3.793523 4.243825 2.480794 0.000000 10 H 3.321448 4.864477 4.194728 2.301140 0.000000 11 H 2.130017 4.293356 4.971775 4.194502 2.480674 12 H 1.087472 2.456254 4.293331 4.864310 4.243846 13 C 2.929854 3.944803 3.926981 3.293209 2.784434 14 O 2.951321 3.890526 4.642052 4.550087 3.916340 15 C 3.311649 3.342981 4.261333 4.875084 4.875913 16 C 3.248370 3.500777 2.954235 2.783604 3.294572 17 H 4.387544 4.332376 5.159619 5.730849 5.731686 18 H 2.942412 2.716563 4.258065 5.247070 5.247756 19 O 3.481681 3.066562 3.153193 3.915846 4.551326 20 H 3.092507 4.634397 4.218233 2.878884 1.763023 21 H 3.584795 3.993867 2.569761 1.763014 2.878730 22 H 3.300134 4.723575 4.594367 3.402138 2.214700 23 H 3.889868 3.897540 2.586243 2.214406 3.403840 11 12 13 14 15 11 H 0.000000 12 H 2.494171 0.000000 13 C 2.955402 3.501006 0.000000 14 O 3.154181 3.066655 1.404736 0.000000 15 C 4.262459 3.343515 2.288130 1.457126 0.000000 16 C 3.928326 3.945467 1.346704 2.262256 2.288123 17 H 5.160652 4.332804 2.987613 2.080451 1.097496 18 H 4.259107 2.717198 3.000199 2.082986 1.097044 19 O 4.643379 3.891358 2.262273 2.334995 1.457123 20 H 2.569892 3.993776 4.031975 4.898399 5.699612 21 H 4.218411 4.634697 4.391186 5.407833 5.699175 22 H 2.586998 3.897363 1.067704 2.065560 3.258347 23 H 4.595796 4.724439 2.246568 3.322767 3.258333 16 17 18 19 20 16 C 0.000000 17 H 2.987602 0.000000 18 H 3.000201 1.866477 0.000000 19 O 1.404743 2.080452 2.082986 0.000000 20 H 4.391933 6.703328 5.748582 5.408476 0.000000 21 H 4.031449 6.702875 5.748266 4.898057 2.250752 22 H 2.246567 3.878931 3.915155 3.322786 3.679539 23 H 1.067706 3.878874 3.915190 2.065557 4.480219 21 22 23 21 H 0.000000 22 H 4.479207 0.000000 23 H 3.679245 2.901211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8625674 1.0131847 0.9426139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1286502181 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400791479913E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=4.20D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-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 0.000712501 0.000196026 0.000398909 2 6 0.008564780 0.001337462 0.006036085 3 6 0.002311951 0.000028786 0.001197990 4 6 0.002306917 -0.000028570 0.001194030 5 6 0.008553397 -0.001336413 0.006025880 6 6 0.000709209 -0.000196140 0.000396215 7 1 -0.000120248 -0.000023589 -0.000073140 8 1 0.001311061 0.000188123 0.000892470 9 1 -0.000514872 -0.000070188 0.000236258 10 1 -0.000514989 0.000069745 0.000235548 11 1 0.001309938 -0.000188036 0.000891481 12 1 -0.000120449 0.000023477 -0.000073314 13 6 -0.008361441 0.000080673 -0.007274114 14 8 -0.002971651 0.000047433 -0.000799497 15 6 -0.001230586 -0.000001734 0.000727110 16 6 -0.008365077 -0.000076819 -0.007278767 17 1 -0.000157397 -0.000000401 0.000235893 18 1 0.000076060 0.000000115 0.000025798 19 8 -0.002973319 -0.000050592 -0.000803034 20 1 0.000317701 -0.000006307 -0.000643141 21 1 0.000318200 0.000006743 -0.000643301 22 1 -0.000580917 -0.000013414 -0.000452743 23 1 -0.000580770 0.000013618 -0.000452615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564780 RMS 0.002725503 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 = 0.002846827 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.35187 # 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 0.648905 0.729062 1.444553 2 6 0 1.220862 1.413171 0.438409 3 6 0 2.141550 0.772981 -0.560765 4 6 0 2.142451 -0.770937 -0.561736 5 6 0 1.222279 -1.413467 0.436402 6 6 0 0.649581 -0.731362 1.443480 7 1 0 0.079267 1.225784 2.226544 8 1 0 1.099854 2.489849 0.334992 9 1 0 1.934778 1.150982 -1.580489 10 1 0 1.936349 -1.147893 -1.581982 11 1 0 1.102297 -2.490103 0.331389 12 1 0 0.080320 -1.229751 2.224687 13 6 0 -0.771961 -0.672318 -1.138236 14 8 0 -1.737111 -1.167628 -0.245831 15 6 0 -2.387901 -0.000895 0.336110 16 6 0 -0.772528 0.674086 -1.137222 17 1 0 -3.439213 -0.001083 0.020897 18 1 0 -2.200333 -0.001650 1.416954 19 8 0 -1.738060 1.167257 -0.244036 20 1 0 3.171286 -1.124305 -0.323836 21 1 0 3.170027 1.127251 -0.322663 22 1 0 -0.258672 -1.449313 -1.660339 23 1 0 -0.259978 1.452299 -1.658241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344420 0.000000 3 C 2.500243 1.501951 0.000000 4 C 2.916483 2.572925 1.543919 0.000000 5 C 2.436300 2.826639 2.572928 1.501946 0.000000 6 C 1.460425 2.436299 2.916508 2.500224 1.344417 7 H 1.087535 2.129737 3.496731 4.002266 3.387733 8 H 2.129519 1.088381 2.198896 3.538906 3.906552 9 H 3.313965 2.157399 1.107012 2.185122 3.339447 10 H 3.786870 3.339603 2.185120 1.107012 2.157383 11 H 3.436236 3.906540 3.538884 2.198892 1.088378 12 H 2.183769 3.387722 4.002293 3.496720 2.129738 13 C 3.263973 3.287311 3.303166 2.972520 2.646843 14 O 3.485384 3.984760 4.348466 3.912564 3.046944 15 C 3.314163 3.877269 4.681793 4.682220 3.877991 16 C 2.947721 2.646216 2.972193 3.303994 3.288378 17 H 4.390059 4.887814 5.664134 5.664549 4.888454 18 H 2.941575 3.829340 4.833567 4.833921 3.830011 19 O 2.956510 3.046542 3.912434 4.349241 3.985818 20 H 3.595076 3.289978 2.171678 1.113538 2.111920 21 H 3.104458 2.111924 1.113537 2.171678 3.290160 22 H 3.899919 3.845462 3.450901 2.726263 2.567260 23 H 3.313076 2.567170 2.726401 3.452067 3.846717 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.436232 2.493477 0.000000 9 H 3.786732 4.235802 2.481679 0.000000 10 H 3.314015 4.856745 4.196151 2.298875 0.000000 11 H 2.129522 4.294882 4.979953 4.195926 2.481564 12 H 1.087536 2.455536 4.294860 4.856570 4.235832 13 C 2.947800 3.955897 3.958964 3.293394 2.785323 14 O 2.956417 3.891052 4.665069 4.543130 3.908963 15 C 3.314536 3.341466 4.285819 4.866798 4.867630 16 C 3.264614 3.513524 2.995033 2.784496 3.294758 17 H 4.390364 4.330102 5.187151 5.724637 5.725475 18 H 2.941971 2.712675 4.274277 5.235682 5.236375 19 O 3.486158 3.067551 3.184066 3.908466 4.544370 20 H 3.104320 4.646282 4.217462 2.878377 1.763111 21 H 3.595323 4.007613 2.564137 1.763101 2.878216 22 H 3.312714 4.730561 4.619950 3.402813 2.217004 23 H 3.900814 3.906143 2.626525 2.216708 3.404506 11 12 13 14 15 11 H 0.000000 12 H 2.493491 0.000000 13 C 2.996161 3.513739 0.000000 14 O 3.185021 3.067633 1.404718 0.000000 15 C 4.286917 3.341994 2.288180 1.457206 0.000000 16 C 3.960288 3.956562 1.346405 2.262059 2.288174 17 H 5.188154 4.330523 2.984691 2.080655 1.097550 18 H 4.275302 2.713309 3.003171 2.083010 1.096998 19 O 4.666371 3.891883 2.262074 2.334887 1.457204 20 H 2.564262 4.007512 4.051757 4.909208 5.709828 21 H 4.217646 4.646584 4.409407 5.417783 5.709400 22 H 2.627253 3.905964 1.067604 2.065421 3.258426 23 H 4.621358 4.731419 2.246448 3.322776 3.258414 16 17 18 19 20 16 C 0.000000 17 H 2.984679 0.000000 18 H 3.003176 1.866494 0.000000 19 O 1.404725 2.080657 2.083010 0.000000 20 H 4.410156 6.714102 5.757169 5.418422 0.000000 21 H 4.051246 6.713659 5.756861 4.908879 2.251556 22 H 2.246447 3.878114 3.916058 3.322792 3.695468 23 H 1.067606 3.878061 3.916091 2.065417 4.493673 21 22 23 21 H 0.000000 22 H 4.492664 0.000000 23 H 3.695180 2.901613 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563522 1.0064432 0.9377590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6513592784 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418052906356E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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 0.000799191 0.000146909 0.000414692 2 6 0.007703104 0.001016115 0.005376435 3 6 0.002246948 0.000019431 0.001126225 4 6 0.002242557 -0.000019329 0.001122644 5 6 0.007693423 -0.001015405 0.005368066 6 6 0.000795962 -0.000146841 0.000412252 7 1 -0.000076335 -0.000015624 -0.000053909 8 1 0.001192388 0.000141221 0.000813200 9 1 -0.000442614 -0.000062664 0.000229141 10 1 -0.000442815 0.000062266 0.000228510 11 1 0.001191315 -0.000141174 0.000812325 12 1 -0.000076613 0.000015568 -0.000054121 13 6 -0.007558172 0.000055160 -0.006397322 14 8 -0.002975807 0.000053930 -0.000964684 15 6 -0.001130676 -0.000001540 0.000693788 16 6 -0.007560581 -0.000051889 -0.006400339 17 1 -0.000150532 -0.000000390 0.000246009 18 1 0.000097316 0.000000114 0.000019901 19 8 -0.002977775 -0.000056443 -0.000968005 20 1 0.000282113 -0.000009569 -0.000565454 21 1 0.000282516 0.000009939 -0.000565470 22 1 -0.000567529 -0.000009058 -0.000447015 23 1 -0.000567384 0.000009271 -0.000446868 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703104 RMS 0.002457693 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 = 0.000000190 at pt 68 Maximum DWI gradient std dev = 0.003115060 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.60974 # 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 0.650469 0.729268 1.445405 2 6 0 1.234649 1.414824 0.447941 3 6 0 2.145677 0.772966 -0.558680 4 6 0 2.146571 -0.770921 -0.559658 5 6 0 1.236049 -1.415120 0.445920 6 6 0 0.651139 -0.731568 1.444328 7 1 0 0.077904 1.225529 2.225622 8 1 0 1.125153 2.493474 0.352174 9 1 0 1.925468 1.149889 -1.576254 10 1 0 1.927034 -1.146808 -1.577760 11 1 0 1.127573 -2.493726 0.348551 12 1 0 0.078951 -1.229497 2.223760 13 6 0 -0.785487 -0.672199 -1.149576 14 8 0 -1.741333 -1.167567 -0.247282 15 6 0 -2.389946 -0.000897 0.337395 16 6 0 -0.786058 0.673973 -1.148567 17 1 0 -3.442593 -0.001092 0.026502 18 1 0 -2.197907 -0.001648 1.417418 19 8 0 -1.742285 1.167193 -0.245492 20 1 0 3.178110 -1.124786 -0.335481 21 1 0 3.176859 1.127741 -0.334307 22 1 0 -0.271075 -1.449436 -1.670047 23 1 0 -0.272378 1.452426 -1.667945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.500782 1.501745 0.000000 4 C 2.917047 2.573779 1.543888 0.000000 5 C 2.437267 2.829945 2.573783 1.501741 0.000000 6 C 1.460837 2.437267 2.917071 2.500764 1.343942 7 H 1.087586 2.129328 3.497546 4.002871 3.388461 8 H 2.129062 1.088415 2.198015 3.539916 3.911290 9 H 3.306503 2.155177 1.107258 2.184460 3.338226 10 H 3.780053 3.338386 2.184459 1.107258 2.155164 11 H 3.437791 3.911280 3.539898 2.198012 1.088412 12 H 2.183856 3.388452 4.002897 3.497535 2.129330 13 C 3.280245 3.314918 3.321052 2.992443 2.680326 14 O 3.490543 4.001069 4.355627 3.920549 3.067021 15 C 3.317371 3.892837 4.687610 4.688030 3.893539 16 C 2.965697 2.679731 2.992129 3.321874 3.315964 17 H 4.393161 4.905000 5.671893 5.672299 4.905618 18 H 2.940793 3.837801 4.834429 4.834779 3.838459 19 O 2.962462 3.066645 3.920427 4.356396 4.002107 20 H 3.605279 3.292478 2.171911 1.113350 2.113405 21 H 3.115896 2.113412 1.113349 2.171911 3.292664 22 H 3.911781 3.867436 3.466251 2.745607 2.598060 23 H 3.326793 2.597984 2.745747 3.467403 3.868668 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.437788 2.492834 0.000000 9 H 3.779909 4.227703 2.482852 0.000000 10 H 3.306561 4.849018 4.197536 2.296698 0.000000 11 H 2.129065 4.296284 4.987202 4.197314 2.482741 12 H 1.087587 2.455027 4.296264 4.848835 4.227742 13 C 2.965764 3.967213 3.990900 3.294137 2.786820 14 O 2.962358 3.892530 4.688210 4.536761 3.902245 15 C 3.317737 3.340630 4.310224 4.858926 4.859758 16 C 3.280882 3.526443 3.035710 2.785998 3.295499 17 H 4.393458 4.328352 5.214712 5.719236 5.720072 18 H 2.941185 2.708962 4.289884 5.224014 5.224712 19 O 3.491313 3.069674 3.215342 3.901748 4.537999 20 H 3.115754 4.657736 4.216552 2.877982 1.763217 21 H 3.605529 4.020736 2.558512 1.763208 2.877814 22 H 3.326431 4.738508 4.646005 3.404422 2.220761 23 H 3.912666 3.915871 2.667912 2.220464 3.406106 11 12 13 14 15 11 H 0.000000 12 H 2.492848 0.000000 13 C 3.036799 3.526645 0.000000 14 O 3.216262 3.069742 1.404694 0.000000 15 C 4.311295 3.341150 2.288234 1.457279 0.000000 16 C 3.992201 3.967875 1.346173 2.261888 2.288229 17 H 5.215684 4.328764 2.982241 2.080843 1.097597 18 H 4.290891 2.709591 3.005665 2.083039 1.096964 19 O 4.689488 3.893357 2.261900 2.334760 1.457277 20 H 2.558632 4.020629 4.071571 4.920420 5.720064 21 H 4.216740 4.658037 4.427713 5.428133 5.719645 22 H 2.668613 3.915689 1.067523 2.065277 3.258481 23 H 4.647390 4.739357 2.246334 3.322720 3.258471 16 17 18 19 20 16 C 0.000000 17 H 2.982228 0.000000 18 H 3.005671 1.866518 0.000000 19 O 1.404699 2.080845 2.083038 0.000000 20 H 4.428462 6.725135 5.765037 5.428771 0.000000 21 H 4.071073 6.724701 5.764735 4.920104 2.252528 22 H 2.246333 3.877436 3.916785 3.322733 3.712592 23 H 1.067524 3.877387 3.916817 2.065274 4.508143 21 22 23 21 H 0.000000 22 H 4.507138 0.000000 23 H 3.712310 2.901862 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504016 0.9995474 0.9327819 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1700126325 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000197 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433605973726E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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 0.000890005 0.000111032 0.000431662 2 6 0.006898360 0.000760163 0.004765555 3 6 0.002167283 0.000013709 0.001060958 4 6 0.002163450 -0.000013714 0.001057727 5 6 0.006890098 -0.000759699 0.004758676 6 6 0.000886911 -0.000110790 0.000429436 7 1 -0.000039603 -0.000010097 -0.000037321 8 1 0.001071252 0.000101100 0.000731564 9 1 -0.000373340 -0.000055133 0.000219839 10 1 -0.000373595 0.000054780 0.000219286 11 1 0.001070244 -0.000101091 0.000730803 12 1 -0.000039925 0.000010084 -0.000037559 13 6 -0.006812832 0.000037605 -0.005608053 14 8 -0.002966291 0.000052763 -0.001099274 15 6 -0.001033623 -0.000001381 0.000661369 16 6 -0.006814367 -0.000034850 -0.005609909 17 1 -0.000142744 -0.000000379 0.000254044 18 1 0.000115930 0.000000115 0.000013865 19 8 -0.002968390 -0.000054731 -0.001102298 20 1 0.000250301 -0.000010790 -0.000490135 21 1 0.000250636 0.000011093 -0.000490048 22 1 -0.000544953 -0.000006025 -0.000430173 23 1 -0.000544807 0.000006238 -0.000430014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898360 RMS 0.002213025 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 = 0.003375171 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.86762 # 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 0.652397 0.729428 1.446393 2 6 0 1.248363 1.416187 0.457315 3 6 0 2.150096 0.772940 -0.556488 4 6 0 2.150982 -0.770896 -0.557473 5 6 0 1.249747 -1.416481 0.455281 6 6 0 0.653061 -0.731728 1.445311 7 1 0 0.077240 1.225354 2.224972 8 1 0 1.150306 2.496629 0.369261 9 1 0 1.916779 1.148850 -1.571771 10 1 0 1.918339 -1.145776 -1.573290 11 1 0 1.152703 -2.496881 0.365620 12 1 0 0.078279 -1.229322 2.223104 13 6 0 -0.799039 -0.672106 -1.160629 14 8 0 -1.746005 -1.167503 -0.249087 15 6 0 -2.392023 -0.000900 0.338757 16 6 0 -0.799612 0.673886 -1.159624 17 1 0 -3.446185 -0.001101 0.032904 18 1 0 -2.194775 -0.001645 1.417817 19 8 0 -1.746960 1.167126 -0.247301 20 1 0 3.184927 -1.125323 -0.346622 21 1 0 3.183685 1.128285 -0.345445 22 1 0 -0.284235 -1.449501 -1.680339 23 1 0 -0.285534 1.452496 -1.678233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.501305 1.501561 0.000000 4 C 2.917568 2.574460 1.543837 0.000000 5 C 2.438044 2.832669 2.574465 1.501557 0.000000 6 C 1.461157 2.438044 2.917592 2.501289 1.343533 7 H 1.087628 2.128981 3.498276 4.003426 3.389082 8 H 2.128644 1.088451 2.197202 3.540750 3.915319 9 H 3.299074 2.153007 1.107494 2.183822 3.336884 10 H 3.773259 3.337046 2.183820 1.107494 2.152997 11 H 3.439105 3.915310 3.540735 2.197199 1.088448 12 H 2.183940 3.389074 4.003450 3.498265 2.128982 13 C 3.296594 3.342239 3.339242 3.012670 2.713445 14 O 3.496474 4.017549 4.363418 3.929237 3.087499 15 C 3.320954 3.908273 4.693734 4.694147 3.908956 16 C 2.983745 2.712877 3.012367 3.340057 3.343265 17 H 4.396590 4.922155 5.680219 5.680617 4.922752 18 H 2.939672 3.845518 4.834849 4.835196 3.846163 19 O 2.969359 3.087147 3.929125 4.364183 4.018570 20 H 3.615067 3.294824 2.172170 1.113157 2.114886 21 H 3.126849 2.114895 1.113156 2.172169 3.295013 22 H 3.924470 3.889805 3.482564 2.766155 2.629650 23 H 3.341530 2.629586 2.766297 3.483703 3.891015 6 7 8 9 10 6 C 0.000000 7 H 2.183944 0.000000 8 H 3.439103 2.492243 0.000000 9 H 3.773108 4.219599 2.484270 0.000000 10 H 3.299139 4.841353 4.198869 2.294627 0.000000 11 H 2.128647 4.297539 4.993512 4.198649 2.484161 12 H 1.087628 2.454677 4.297521 4.841164 4.219646 13 C 2.983802 3.978759 4.022610 3.295541 2.789049 14 O 2.969243 3.894992 4.711352 4.531112 3.896332 15 C 3.321312 3.340475 4.334360 4.851580 4.852411 16 C 3.297226 3.539559 3.076046 2.788232 3.296900 17 H 4.396878 4.327110 5.242091 5.714784 5.715616 18 H 2.940059 2.705379 4.304696 5.212116 5.212817 19 O 3.497240 3.072985 3.246826 3.895837 4.532349 20 H 3.126705 4.668672 4.215532 2.877682 1.763343 21 H 3.615316 4.033171 2.552998 1.763334 2.877509 22 H 3.341169 4.747312 4.672335 3.407004 2.225992 23 H 3.925344 3.926603 2.709996 2.225695 3.408678 11 12 13 14 15 11 H 0.000000 12 H 2.492256 0.000000 13 C 3.077098 3.539749 0.000000 14 O 3.247709 3.073038 1.404661 0.000000 15 C 4.335403 3.340984 2.288291 1.457348 0.000000 16 C 4.023886 3.979414 1.345993 2.261736 2.288287 17 H 5.243032 4.327511 2.980295 2.081016 1.097636 18 H 4.305685 2.706002 3.007654 2.083072 1.096941 19 O 4.712607 3.895814 2.261747 2.334631 1.457346 20 H 2.553115 4.033060 4.091454 4.932077 5.730309 21 H 4.215724 4.668972 4.446124 5.438913 5.729896 22 H 2.710672 3.926418 1.067457 2.065134 3.258522 23 H 4.673696 4.748151 2.246227 3.322624 3.258513 16 17 18 19 20 16 C 0.000000 17 H 2.980282 0.000000 18 H 3.007661 1.866551 0.000000 19 O 1.404666 2.081018 2.083071 0.000000 20 H 4.446872 6.736436 5.772095 5.439549 0.000000 21 H 4.090968 6.736010 5.771799 4.931774 2.253609 22 H 2.246226 3.876983 3.917272 3.322635 3.730814 23 H 1.067457 3.876938 3.917301 2.065131 4.523542 21 22 23 21 H 0.000000 22 H 4.522542 0.000000 23 H 3.730538 2.901998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447012 0.9924964 0.9276713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6841550454 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447581737321E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980010 0.000084695 0.000450545 2 6 0.006150145 0.000560210 0.004202001 3 6 0.002078345 0.000010580 0.001002708 4 6 0.002074993 -0.000010682 0.000999804 5 6 0.006143054 -0.000559923 0.004196319 6 6 0.000977104 -0.000084303 0.000448508 7 1 -0.000008674 -0.000006426 -0.000022705 8 1 0.000951582 0.000068133 0.000650193 9 1 -0.000308221 -0.000047992 0.000208661 10 1 -0.000308506 0.000047685 0.000208180 11 1 0.000950650 -0.000068157 0.000649539 12 1 -0.000009016 0.000006444 -0.000022954 13 6 -0.006126533 0.000025535 -0.004903955 14 8 -0.002942114 0.000047251 -0.001203556 15 6 -0.000941297 -0.000001245 0.000629213 16 6 -0.006127459 -0.000023226 -0.004905015 17 1 -0.000134073 -0.000000364 0.000259678 18 1 0.000131404 0.000000113 0.000007636 19 8 -0.002944221 -0.000048771 -0.001206232 20 1 0.000222383 -0.000010771 -0.000418485 21 1 0.000222668 0.000011011 -0.000418331 22 1 -0.000516182 -0.000003877 -0.000405956 23 1 -0.000516041 0.000004081 -0.000405796 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150145 RMS 0.001990859 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 = 0.003607224 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.12549 # 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 0.654753 0.729552 1.447541 2 6 0 1.261970 1.417294 0.466503 3 6 0 2.154813 0.772909 -0.554174 4 6 0 2.155691 -0.770865 -0.555165 5 6 0 1.263339 -1.417588 0.464457 6 6 0 0.655410 -0.731852 1.446455 7 1 0 0.077303 1.225236 2.224622 8 1 0 1.175097 2.499325 0.386092 9 1 0 1.908834 1.147870 -1.567061 10 1 0 1.910386 -1.144803 -1.568593 11 1 0 1.177470 -2.499576 0.382433 12 1 0 0.078332 -1.229204 2.222746 13 6 0 -0.812615 -0.672033 -1.171403 14 8 0 -1.751157 -1.167444 -0.251258 15 6 0 -2.394130 -0.000903 0.340200 16 6 0 -0.813190 0.673818 -1.170399 17 1 0 -3.449988 -0.001111 0.040152 18 1 0 -2.190891 -0.001642 1.418138 19 8 0 -1.752116 1.167065 -0.249477 20 1 0 3.191754 -1.125891 -0.357138 21 1 0 3.190520 1.128860 -0.355956 22 1 0 -0.298050 -1.449525 -1.691089 23 1 0 -0.299345 1.452525 -1.688978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.501784 1.501393 0.000000 4 C 2.918030 2.574992 1.543774 0.000000 5 C 2.438656 2.834884 2.574997 1.501390 0.000000 6 C 1.461404 2.438657 2.918052 2.501769 1.343180 7 H 1.087661 2.128686 3.498907 4.003915 3.389599 8 H 2.128269 1.088487 2.196465 3.541423 3.918691 9 H 3.291737 2.150908 1.107719 2.183212 3.335461 10 H 3.766548 3.335626 2.183210 1.107719 2.150900 11 H 3.440197 3.918684 3.541410 2.196463 1.088485 12 H 2.184017 3.389593 4.003937 3.498898 2.128688 13 C 3.313077 3.369262 3.357746 3.033210 2.746174 14 O 3.503272 4.034227 4.371879 3.938667 3.108376 15 C 3.324974 3.923557 4.700167 4.700574 3.924221 16 C 3.001928 2.745632 3.032918 3.358553 3.370268 17 H 4.400399 4.939251 5.689123 5.689514 4.939827 18 H 2.938230 3.852433 4.834778 4.835122 3.853065 19 O 2.977298 3.108047 3.938564 4.372639 4.035232 20 H 3.624350 3.297005 2.172444 1.112962 2.116339 21 H 3.137222 2.116350 1.112961 2.172443 3.297196 22 H 3.937919 3.912482 3.499760 2.787786 2.661828 23 H 3.357193 2.661775 2.787929 3.500886 3.913670 6 7 8 9 10 6 C 0.000000 7 H 2.184020 0.000000 8 H 3.440196 2.491715 0.000000 9 H 3.766391 4.211573 2.485882 0.000000 10 H 3.291809 4.833814 4.200132 2.292674 0.000000 11 H 2.128271 4.298634 4.998903 4.199914 2.485775 12 H 1.087661 2.454441 4.298618 4.833617 4.211626 13 C 3.001975 3.990560 4.053925 3.297708 2.792133 14 O 2.977169 3.898482 4.734382 4.526317 3.891373 15 C 3.325324 3.341024 4.358053 4.844875 4.845704 16 C 3.313702 3.552915 3.115835 2.791322 3.299061 17 H 4.400678 4.326386 5.269086 5.711415 5.712241 18 H 2.938611 2.701916 4.318544 5.200051 5.200754 19 O 3.504033 3.077551 3.278329 3.890880 4.527551 20 H 3.137078 4.679005 4.214439 2.877462 1.763487 21 H 3.624598 4.044847 2.547693 1.763479 2.877286 22 H 3.356832 4.756893 4.698751 3.410598 2.232722 23 H 3.938781 3.938247 2.752397 2.232427 3.412260 11 12 13 14 15 11 H 0.000000 12 H 2.491727 0.000000 13 C 3.116851 3.553094 0.000000 14 O 3.279177 3.077587 1.404621 0.000000 15 C 4.359068 3.341522 2.288350 1.457413 0.000000 16 C 4.055175 3.991208 1.345852 2.261603 2.288346 17 H 5.269996 4.326774 2.978882 2.081173 1.097664 18 H 4.319516 2.702531 3.009118 2.083109 1.096930 19 O 4.735614 3.899298 2.261612 2.334509 1.457412 20 H 2.547806 4.044734 4.111446 4.944220 5.740556 21 H 4.214634 4.679304 4.464668 5.450151 5.740149 22 H 2.753045 3.938059 1.067401 2.064995 3.258557 23 H 4.700088 4.757720 2.246125 3.322504 3.258549 16 17 18 19 20 16 C 0.000000 17 H 2.978870 0.000000 18 H 3.009124 1.866593 0.000000 19 O 1.404625 2.081175 2.083107 0.000000 20 H 4.465415 6.748016 5.778270 5.450788 0.000000 21 H 4.110970 6.747598 5.777977 4.943930 2.254752 22 H 2.246124 3.876831 3.917461 3.322514 3.750053 23 H 1.067401 3.876790 3.917488 2.064993 4.539802 21 22 23 21 H 0.000000 22 H 4.538807 0.000000 23 H 3.749782 2.902051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392348 0.9852904 0.9224176 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1932730494 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460113131272E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001064512 0.000065157 0.000471590 2 6 0.005458031 0.000406828 0.003684490 3 6 0.001984068 0.000009059 0.000950664 4 6 0.001981124 -0.000009238 0.000948066 5 6 0.005451912 -0.000406659 0.003679767 6 6 0.001061824 -0.000064650 0.000469734 7 1 0.000017434 -0.000004104 -0.000009596 8 1 0.000836280 0.000042179 0.000571078 9 1 -0.000248053 -0.000041420 0.000195877 10 1 -0.000248346 0.000041158 0.000195462 11 1 0.000835425 -0.000042230 0.000570518 12 1 0.000017094 0.000004142 -0.000009844 13 6 -0.005498951 0.000017270 -0.004280764 14 8 -0.002902273 0.000039881 -0.001278354 15 6 -0.000855079 -0.000001127 0.000596421 16 6 -0.005499484 -0.000015337 -0.004281308 17 1 -0.000124564 -0.000000348 0.000262619 18 1 0.000143383 0.000000113 0.000001154 19 8 -0.002904282 -0.000041045 -0.001280665 20 1 0.000198270 -0.000010068 -0.000351442 21 1 0.000198522 0.000010247 -0.000351249 22 1 -0.000483491 -0.000002328 -0.000377185 23 1 -0.000483358 0.000002519 -0.000377033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005499484 RMS 0.001790216 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 = 0.003792641 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.38336 # 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 0.657594 0.729647 1.448878 2 6 0 1.275430 1.418182 0.475472 3 6 0 2.159836 0.772874 -0.551720 4 6 0 2.160707 -0.770831 -0.552717 5 6 0 1.276783 -1.418476 0.473415 6 6 0 0.658244 -0.731945 1.447788 7 1 0 0.078131 1.225157 2.224606 8 1 0 1.199317 2.501584 0.402506 9 1 0 1.901750 1.146950 -1.562150 10 1 0 1.903293 -1.143889 -1.563694 11 1 0 1.201666 -2.501835 0.398829 12 1 0 0.079149 -1.229124 2.222722 13 6 0 -0.826216 -0.671976 -1.181905 14 8 0 -1.756815 -1.167392 -0.253804 15 6 0 -2.396265 -0.000906 0.341723 16 6 0 -0.826792 0.673765 -1.180902 17 1 0 -3.453997 -0.001122 0.048279 18 1 0 -2.186227 -0.001639 1.418360 19 8 0 -1.757777 1.167011 -0.252027 20 1 0 3.198613 -1.126474 -0.366906 21 1 0 3.197385 1.129448 -0.365717 22 1 0 -0.312423 -1.449520 -1.702181 23 1 0 -0.313714 1.452525 -1.700065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.502198 1.501240 0.000000 4 C 2.918419 2.575397 1.543706 0.000000 5 C 2.439130 2.836659 2.575403 1.501237 0.000000 6 C 1.461593 2.439131 2.918439 2.502184 1.342876 7 H 1.087686 2.128439 3.499434 4.004325 3.390020 8 H 2.127938 1.088521 2.195810 3.541952 3.921467 9 H 3.284563 2.148895 1.107930 2.182635 3.333994 10 H 3.759986 3.334160 2.182633 1.107930 2.148889 11 H 3.441089 3.921460 3.541942 2.195808 1.088519 12 H 2.184082 3.390015 4.004346 3.499426 2.128440 13 C 3.329753 3.395964 3.376571 3.054073 2.778480 14 O 3.511019 4.051117 4.381044 3.948872 3.129634 15 C 3.329497 3.938660 4.706913 4.707314 3.939306 16 C 3.020309 2.777961 3.053790 3.377370 3.396949 17 H 4.404642 4.956248 5.698613 5.698996 4.956805 18 H 2.936499 3.858497 4.834185 4.834526 3.859117 19 O 2.986366 3.129327 3.948779 4.381800 4.052106 20 H 3.633047 3.299016 2.172725 1.112769 2.117742 21 H 3.146925 2.117754 1.112767 2.172725 3.299208 22 H 3.952072 3.935374 3.517763 2.810384 2.694394 23 H 3.373698 2.694350 2.810529 3.518875 3.936540 6 7 8 9 10 6 C 0.000000 7 H 2.184085 0.000000 8 H 3.441088 2.491259 0.000000 9 H 3.759824 4.203715 2.487633 0.000000 10 H 3.284641 4.826470 4.201310 2.290840 0.000000 11 H 2.127941 4.299566 5.003422 4.201093 2.487528 12 H 1.087687 2.454282 4.299552 4.826267 4.203774 13 C 3.020348 4.002658 4.084682 3.300738 2.796191 14 O 2.986225 3.903054 4.757189 4.522504 3.887513 15 C 3.329838 3.342321 4.381137 4.838929 4.839755 16 C 3.330370 3.566567 3.154872 2.795387 3.302084 17 H 4.404912 4.326209 5.295502 5.709253 5.710073 18 H 2.936874 2.698588 4.331281 5.187895 5.188599 19 O 3.511775 3.083447 3.309668 3.887025 4.523734 20 H 3.146782 4.688657 4.213310 2.877311 1.763649 21 H 3.633293 4.055698 2.542676 1.763641 2.877131 22 H 3.373338 4.767188 4.725070 3.415234 2.240979 23 H 3.952922 3.950732 2.794744 2.240687 3.416883 11 12 13 14 15 11 H 0.000000 12 H 2.491270 0.000000 13 C 3.155853 3.566733 0.000000 14 O 3.310480 3.083465 1.404572 0.000000 15 C 4.382125 3.342806 2.288413 1.457477 0.000000 16 C 4.085906 4.003295 1.345742 2.261485 2.288409 17 H 5.296381 4.326582 2.978025 2.081314 1.097682 18 H 4.332234 2.699194 3.010043 2.083149 1.096934 19 O 4.758398 3.903863 2.261494 2.334404 1.457476 20 H 2.542786 4.055584 4.131590 4.956887 5.750801 21 H 4.213507 4.688953 4.483376 5.461877 5.750400 22 H 2.795367 3.950541 1.067354 2.064864 3.258593 23 H 4.726383 4.768002 2.246030 3.322375 3.258585 16 17 18 19 20 16 C 0.000000 17 H 2.978014 0.000000 18 H 3.010050 1.866645 0.000000 19 O 1.404577 2.081316 2.083148 0.000000 20 H 4.484120 6.759882 5.783505 5.462515 0.000000 21 H 4.131122 6.759472 5.783215 4.956609 2.255922 22 H 2.246029 3.877042 3.917305 3.322383 3.770237 23 H 1.067354 3.877005 3.917330 2.064861 4.556862 21 22 23 21 H 0.000000 22 H 4.555871 0.000000 23 H 3.769971 2.902046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8339857 0.9779314 0.9170141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6969019976 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471332061899E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139339 0.000050373 0.000494518 2 6 0.004821649 0.000291163 0.003211974 3 6 0.001887132 0.000008356 0.000903269 4 6 0.001884550 -0.000008590 0.000900967 5 6 0.004816328 -0.000291081 0.003208017 6 6 0.001136891 -0.000049786 0.000492841 7 1 0.000039370 -0.000002710 0.000002260 8 1 0.000727458 0.000022737 0.000495741 9 1 -0.000193362 -0.000035457 0.000181778 10 1 -0.000193652 0.000035235 0.000181424 11 1 0.000726680 -0.000022804 0.000495264 12 1 0.000039041 0.000002761 0.000002022 13 6 -0.004928637 0.000011653 -0.003732946 14 8 -0.002845985 0.000032349 -0.001324975 15 6 -0.000775963 -0.000001017 0.000562019 16 6 -0.004928940 -0.000010043 -0.003733205 17 1 -0.000114278 -0.000000330 0.000262623 18 1 0.000151627 0.000000110 -0.000005613 19 8 -0.002847834 -0.000033226 -0.001326895 20 1 0.000177747 -0.000009039 -0.000289706 21 1 0.000177969 0.000009171 -0.000289498 22 1 -0.000448625 -0.000001195 -0.000346010 23 1 -0.000448505 0.000001370 -0.000345870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928940 RMS 0.001609863 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 = 0.003915277 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.64123 # 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 0.660973 0.729718 1.450436 2 6 0 1.288694 1.418884 0.484186 3 6 0 2.165172 0.772839 -0.549113 4 6 0 2.166036 -0.770797 -0.550116 5 6 0 1.290032 -1.419177 0.482118 6 6 0 0.661617 -0.732015 1.449340 7 1 0 0.079765 1.225102 2.224966 8 1 0 1.222766 2.503440 0.418342 9 1 0 1.895641 1.146090 -1.557073 10 1 0 1.897176 -1.143036 -1.558629 11 1 0 1.225091 -2.503691 0.414649 12 1 0 0.080772 -1.229066 2.223075 13 6 0 -0.839837 -0.671931 -1.192143 14 8 0 -1.762995 -1.167350 -0.256726 15 6 0 -2.398431 -0.000909 0.343321 16 6 0 -0.840413 0.673724 -1.191141 17 1 0 -3.458200 -0.001133 0.057293 18 1 0 -2.180778 -0.001635 1.418462 19 8 0 -1.763961 1.166967 -0.254953 20 1 0 3.205523 -1.127055 -0.375810 21 1 0 3.204303 1.130034 -0.374614 22 1 0 -0.327258 -1.449494 -1.713507 23 1 0 -0.328546 1.452504 -1.711387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.502533 1.501098 0.000000 4 C 2.918728 2.575697 1.543637 0.000000 5 C 2.439489 2.838061 2.575702 1.501095 0.000000 6 C 1.461734 2.439490 2.918746 2.502521 1.342615 7 H 1.087706 2.128232 3.499854 4.004650 3.390350 8 H 2.127655 1.088551 2.195239 3.542358 3.923711 9 H 3.277633 2.146984 1.108127 2.182094 3.332515 10 H 3.753648 3.332683 2.182091 1.108127 2.146981 11 H 3.441804 3.923706 3.542349 2.195238 1.088549 12 H 2.184134 3.390346 4.004669 3.499846 2.128234 13 C 3.346681 3.422313 3.395722 3.075263 2.810315 14 O 3.519785 4.068213 4.390936 3.959876 3.151235 15 C 3.334587 3.953548 4.713979 4.714374 3.954176 16 C 3.038951 2.809818 3.074990 3.396512 3.423278 17 H 4.409373 4.973096 5.708684 5.709060 4.973634 18 H 2.934527 3.863674 4.833058 4.833395 3.864284 19 O 2.996638 3.150950 3.959792 4.391689 4.069188 20 H 3.641087 3.300853 2.173008 1.112580 2.119075 21 H 3.155881 2.119087 1.112578 2.173007 3.301045 22 H 3.966875 3.958377 3.536494 2.833836 2.727145 23 H 3.390971 2.727111 2.833982 3.537592 3.959522 6 7 8 9 10 6 C 0.000000 7 H 2.184137 0.000000 8 H 3.441803 2.490881 0.000000 9 H 3.753481 4.196125 2.489462 0.000000 10 H 3.277716 4.819403 4.202383 2.289127 0.000000 11 H 2.127657 4.300339 5.007132 4.202169 2.489358 12 H 1.087706 2.454169 4.300327 4.819194 4.196189 13 C 3.038981 4.015101 4.114726 3.304726 2.801337 14 O 2.996484 3.908757 4.779663 4.519793 3.884893 15 C 3.334919 3.344420 4.403459 4.833856 4.834678 16 C 3.347288 3.580577 3.192961 2.800541 3.306064 17 H 4.409634 4.326622 5.321154 5.708407 5.709220 18 H 2.934896 2.695438 4.342781 5.175739 5.176444 19 O 3.520536 3.090744 3.340662 3.884410 4.521019 20 H 3.155739 4.697557 4.212184 2.877214 1.763828 21 H 3.641331 4.065660 2.538013 1.763820 2.877033 22 H 3.390613 4.778148 4.751109 3.420937 2.250780 23 H 3.967712 3.964001 2.836685 2.250492 3.422572 11 12 13 14 15 11 H 0.000000 12 H 2.490891 0.000000 13 C 3.193908 3.580731 0.000000 14 O 3.341438 3.090743 1.404517 0.000000 15 C 4.404420 3.344890 2.288480 1.457540 0.000000 16 C 4.115924 4.015727 1.345656 2.261381 2.288477 17 H 5.322003 4.326980 2.977732 2.081440 1.097690 18 H 4.343716 2.696034 3.010429 2.083192 1.096951 19 O 4.780850 3.909557 2.261389 2.334319 1.457538 20 H 2.538122 4.065547 4.151924 4.970108 5.761046 21 H 4.212383 4.697849 4.502277 5.474113 5.760650 22 H 2.837282 3.963805 1.067315 2.064741 3.258635 23 H 4.752398 4.778948 2.245942 3.322246 3.258628 16 17 18 19 20 16 C 0.000000 17 H 2.977722 0.000000 18 H 3.010435 1.866706 0.000000 19 O 1.404521 2.081442 2.083191 0.000000 20 H 4.503018 6.772037 5.787765 5.474753 0.000000 21 H 4.151465 6.771634 5.787477 4.969842 2.257089 22 H 2.245941 3.877664 3.916767 3.322253 3.791299 23 H 1.067315 3.877630 3.916789 2.064739 4.574662 21 22 23 21 H 0.000000 22 H 4.573677 0.000000 23 H 3.791038 2.901999 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289370 0.9704248 0.9114579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1947219836 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481367013055E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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 0.001201029 0.000038900 0.000518398 2 6 0.004240726 0.000205340 0.002783653 3 6 0.001789192 0.000007904 0.000858722 4 6 0.001786919 -0.000008174 0.000856699 5 6 0.004236071 -0.000205305 0.002780311 6 6 0.001198813 -0.000038273 0.000516895 7 1 0.000057528 -0.000001920 0.000012943 8 1 0.000626588 0.000009054 0.000425329 9 1 -0.000144527 -0.000030075 0.000166726 10 1 -0.000144798 0.000029895 0.000166424 11 1 0.000625884 -0.000009133 0.000424920 12 1 0.000057222 0.000001978 0.000012722 13 6 -0.004413193 0.000007875 -0.003254179 14 8 -0.002772946 0.000025694 -0.001345187 15 6 -0.000704660 -0.000000920 0.000525139 16 6 -0.004413361 -0.000006528 -0.003254256 17 1 -0.000103346 -0.000000310 0.000259535 18 1 0.000156040 0.000000109 -0.000012646 19 8 -0.002774585 -0.000026356 -0.001346752 20 1 0.000160488 -0.000007916 -0.000233794 21 1 0.000160690 0.000008001 -0.000233590 22 1 -0.000412937 -0.000000355 -0.000314063 23 1 -0.000412837 0.000000514 -0.000313947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413361 RMS 0.001448376 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 = 0.003964767 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.89908 # 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 0.664932 0.729771 1.452245 2 6 0 1.301711 1.419429 0.492606 3 6 0 2.170825 0.772806 -0.546344 4 6 0 2.171682 -0.770765 -0.547354 5 6 0 1.303035 -1.419722 0.490528 6 6 0 0.665570 -0.732066 1.451145 7 1 0 0.082244 1.225058 2.225745 8 1 0 1.245258 2.504930 0.433453 9 1 0 1.890612 1.145292 -1.551870 10 1 0 1.892137 -1.142243 -1.553438 11 1 0 1.247559 -2.505182 0.429743 12 1 0 0.083240 -1.229021 2.223846 13 6 0 -0.853470 -0.671895 -1.202127 14 8 0 -1.769701 -1.167319 -0.260016 15 6 0 -2.400632 -0.000911 0.344981 16 6 0 -0.854047 0.673693 -1.201125 17 1 0 -3.462580 -0.001145 0.067167 18 1 0 -2.174568 -0.001631 1.418417 19 8 0 -1.770671 1.166934 -0.258246 20 1 0 3.212507 -1.127622 -0.383745 21 1 0 3.211294 1.130604 -0.382541 22 1 0 -0.342461 -1.449453 -1.724967 23 1 0 -0.343745 1.452469 -1.722841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342394 0.000000 3 C 2.502783 1.500966 0.000000 4 C 2.918955 2.575910 1.543571 0.000000 5 C 2.439753 2.839151 2.575915 1.500963 0.000000 6 C 1.461838 2.439755 2.918972 2.502772 1.342392 7 H 1.087721 2.128062 3.500168 4.004889 3.390600 8 H 2.127417 1.088577 2.194750 3.542657 3.925492 9 H 3.271033 2.145190 1.108309 2.181589 3.331056 10 H 3.747612 3.331225 2.181586 1.108308 2.145188 11 H 3.442366 3.925487 3.542650 2.194749 1.088575 12 H 2.184170 3.390596 4.004906 3.500162 2.128064 13 C 3.363912 3.448269 3.415197 3.096780 2.841627 14 O 3.529622 4.085496 4.401569 3.971689 3.173127 15 C 3.340302 3.968186 4.721368 4.721757 3.968798 16 C 3.057910 2.841151 3.096516 3.415979 3.449215 17 H 4.414639 4.989739 5.719322 5.719690 4.990259 18 H 2.932381 3.867952 4.831405 4.831740 3.868550 19 O 3.008165 3.172864 3.971615 4.402318 4.086456 20 H 3.648412 3.302515 2.173285 1.112400 2.120321 21 H 3.164027 2.120333 1.112398 2.173284 3.302706 22 H 3.982277 3.981383 3.555867 2.858024 2.759884 23 H 3.408944 2.759860 2.858172 3.556953 3.982508 6 7 8 9 10 6 C 0.000000 7 H 2.184173 0.000000 8 H 3.442366 2.490579 0.000000 9 H 3.747440 4.188906 2.491306 0.000000 10 H 3.271121 4.812697 4.203339 2.287537 0.000000 11 H 2.127420 4.300962 5.010114 4.203126 2.491202 12 H 1.087721 2.454080 4.300951 4.812482 4.188974 13 C 3.057933 4.027940 4.143911 3.309755 2.807669 14 O 3.007999 3.915633 4.801697 4.518290 3.883635 15 C 3.340625 3.347379 4.424882 4.829762 4.830579 16 C 3.364510 3.595008 3.229916 2.806881 3.311084 17 H 4.414891 4.327680 5.345869 5.708963 5.709769 18 H 2.932744 2.692536 4.352955 5.163693 5.164398 19 O 3.530367 3.099498 3.371129 3.883159 4.519511 20 H 3.163887 4.705644 4.211094 2.877163 1.764022 21 H 3.648652 4.074682 2.533755 1.764015 2.876980 22 H 3.408585 4.789729 4.776690 3.427722 2.262128 23 H 3.983102 3.978004 2.877883 2.261844 3.429343 11 12 13 14 15 11 H 0.000000 12 H 2.490589 0.000000 13 C 3.230830 3.595150 0.000000 14 O 3.371869 3.099479 1.404456 0.000000 15 C 4.425816 3.347836 2.288552 1.457601 0.000000 16 C 4.145084 4.028554 1.345588 2.261290 2.288550 17 H 5.346688 4.328023 2.977997 2.081550 1.097686 18 H 4.353871 2.693121 3.010283 2.083238 1.096982 19 O 4.802862 3.916423 2.261296 2.334254 1.457600 20 H 2.533862 4.074570 4.172483 4.983903 5.771295 21 H 4.211295 4.705933 4.521398 5.486873 5.770904 22 H 2.878454 3.977805 1.067281 2.064629 3.258685 23 H 4.777956 4.790516 2.245859 3.322122 3.258679 16 17 18 19 20 16 C 0.000000 17 H 2.977988 0.000000 18 H 3.010289 1.866775 0.000000 19 O 1.404460 2.081552 2.083238 0.000000 20 H 4.522136 6.784472 5.791047 5.487514 0.000000 21 H 4.172032 6.784076 5.790762 4.983648 2.258227 22 H 2.245858 3.878722 3.915822 3.322128 3.813168 23 H 1.067281 3.878692 3.915843 2.064627 4.593145 21 22 23 21 H 0.000000 22 H 4.592165 0.000000 23 H 3.812913 2.901923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240723 0.9627801 0.9057508 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6866433619 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490340952429E-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=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.99D-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 0.001246996 0.000029714 0.000541747 2 6 0.003714758 0.000142654 0.002398772 3 6 0.001691167 0.000007351 0.000815401 4 6 0.001689171 -0.000007637 0.000813643 5 6 0.003710656 -0.000142647 0.002395920 6 6 0.001245006 -0.000029079 0.000540413 7 1 0.000072175 -0.000001492 0.000022411 8 1 0.000534703 0.000000236 0.000360726 9 1 -0.000101780 -0.000025234 0.000151089 10 1 -0.000102024 0.000025090 0.000150832 11 1 0.000534069 -0.000000319 0.000360372 12 1 0.000071897 0.000001553 0.000022213 13 6 -0.003949482 0.000005371 -0.002837713 14 8 -0.002683399 0.000020438 -0.001341216 15 6 -0.000641596 -0.000000827 0.000485179 16 6 -0.003949582 -0.000004245 -0.002837703 17 1 -0.000091966 -0.000000289 0.000253291 18 1 0.000156644 0.000000107 -0.000019838 19 8 -0.002684816 -0.000020936 -0.001342450 20 1 0.000146059 -0.000006828 -0.000184091 21 1 0.000146242 0.000006876 -0.000183904 22 1 -0.000377489 0.000000269 -0.000282593 23 1 -0.000377410 -0.000000128 -0.000282499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949582 RMS 0.001304172 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 = 0.003942651 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.15694 # 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 0.669502 0.729810 1.454336 2 6 0 1.314431 1.419845 0.500696 3 6 0 2.176791 0.772775 -0.543412 4 6 0 2.177642 -0.770735 -0.544427 5 6 0 1.315741 -1.420138 0.498609 6 6 0 0.670132 -0.732103 1.453231 7 1 0 0.085596 1.225019 2.226982 8 1 0 1.266633 2.506101 0.447705 9 1 0 1.886741 1.144556 -1.546589 10 1 0 1.888257 -1.141511 -1.548167 11 1 0 1.268909 -2.506354 0.443979 12 1 0 0.086580 -1.228979 2.225075 13 6 0 -0.867106 -0.671867 -1.211863 14 8 0 -1.776924 -1.167297 -0.263658 15 6 0 -2.402875 -0.000914 0.346682 16 6 0 -0.867683 0.673669 -1.210861 17 1 0 -3.467115 -0.001157 0.077839 18 1 0 -2.167655 -0.001627 1.418194 19 8 0 -1.777898 1.166911 -0.261891 20 1 0 3.219584 -1.128165 -0.390628 21 1 0 3.218379 1.131150 -0.389417 22 1 0 -0.357935 -1.449403 -1.736467 23 1 0 -0.359217 1.452424 -1.734338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.502951 1.500842 0.000000 4 C 2.919105 2.576054 1.543510 0.000000 5 C 2.439941 2.839983 2.576059 1.500840 0.000000 6 C 1.461913 2.439943 2.919120 2.502942 1.342202 7 H 1.087732 2.127923 3.500387 4.005047 3.390780 8 H 2.127224 1.088598 2.194338 3.542868 3.926876 9 H 3.264849 2.143525 1.108474 2.181121 3.329644 10 H 3.741956 3.329815 2.181118 1.108473 2.143525 11 H 3.442799 3.926872 3.542862 2.194337 1.088597 12 H 2.184191 3.390776 4.005062 3.500381 2.127925 13 C 3.381491 3.473791 3.434986 3.118611 2.872360 14 O 3.540553 4.102928 4.412936 3.984305 3.195240 15 C 3.346693 3.982542 4.729081 4.729464 3.983137 16 C 3.077234 2.871904 3.118355 3.435759 3.474717 17 H 4.420481 5.006120 5.730497 5.730859 5.006622 18 H 2.930148 3.871345 4.829267 4.829598 3.871933 19 O 3.020970 3.194998 3.984239 4.413682 4.103874 20 H 3.654981 3.304001 2.173553 1.112230 2.121464 21 H 3.171320 2.121476 1.112228 2.173551 3.304192 22 H 3.998227 4.004284 3.575792 2.882828 2.792421 23 H 3.427547 2.792407 2.882979 3.576866 4.005390 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.442798 2.490352 0.000000 9 H 3.741779 4.182158 2.493100 0.000000 10 H 3.264941 4.806434 4.204164 2.286068 0.000000 11 H 2.127226 4.301450 5.012457 4.203953 2.492997 12 H 1.087733 2.453998 4.301441 4.806214 4.182230 13 C 3.077249 4.041222 4.172109 3.315887 2.815261 14 O 3.020792 3.923703 4.823187 4.518077 3.883836 15 C 3.347008 3.351257 4.445292 4.826736 4.827549 16 C 3.382079 3.609916 3.265572 2.814481 3.317207 17 H 4.420724 4.329443 5.369499 5.710972 5.711770 18 H 2.930505 2.689970 4.361753 5.151874 5.152578 19 O 3.541292 3.109738 3.400900 3.883366 4.519293 20 H 3.171181 4.712881 4.210073 2.877148 1.764230 21 H 3.655218 4.082730 2.529935 1.764224 2.876963 22 H 3.427188 4.801894 4.801650 3.435585 2.275002 23 H 3.999039 3.992697 2.918036 2.274722 3.437193 11 12 13 14 15 11 H 0.000000 12 H 2.490360 0.000000 13 C 3.266453 3.610046 0.000000 14 O 3.401606 3.109701 1.404391 0.000000 15 C 4.446200 3.351699 2.288630 1.457662 0.000000 16 C 4.173256 4.041824 1.345536 2.261209 2.288627 17 H 5.370288 4.329770 2.978796 2.081645 1.097672 18 H 4.362651 2.690543 3.009626 2.083286 1.097026 19 O 4.824330 3.924483 2.261215 2.334209 1.457660 20 H 2.530040 4.082620 4.193289 4.998275 5.781554 21 H 4.210274 4.713167 4.540757 5.500157 5.781168 22 H 2.918581 3.992493 1.067252 2.064530 3.258743 23 H 4.802892 4.802666 2.245783 3.322007 3.258738 16 17 18 19 20 16 C 0.000000 17 H 2.978789 0.000000 18 H 3.009632 1.866854 0.000000 19 O 1.404394 2.081647 2.083286 0.000000 20 H 4.541492 6.797173 5.793382 5.500798 0.000000 21 H 4.192847 6.796784 5.793100 4.998031 2.259316 22 H 2.245782 3.880222 3.914464 3.322013 3.835769 23 H 1.067252 3.880195 3.914483 2.064528 4.612246 21 22 23 21 H 0.000000 22 H 4.611270 0.000000 23 H 3.835520 2.901827 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193764 0.9550115 0.8998999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1728584710 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498369435859E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275621 0.000022196 0.000562635 2 6 0.003242936 0.000097605 0.002056470 3 6 0.001593414 0.000006566 0.000772038 4 6 0.001591667 -0.000006853 0.000770530 5 6 0.003239302 -0.000097610 0.002054016 6 6 0.001273836 -0.000021578 0.000561456 7 1 0.000083518 -0.000001264 0.000030565 8 1 0.000452432 -0.000004716 0.000302556 9 1 -0.000065227 -0.000020904 0.000135323 10 1 -0.000065438 0.000020793 0.000135105 11 1 0.000451860 0.000004634 0.000302246 12 1 0.000083268 0.000001324 0.000030388 13 6 -0.003533844 0.000003742 -0.002476723 14 8 -0.002578214 0.000016728 -0.001315721 15 6 -0.000586941 -0.000000739 0.000441914 16 6 -0.003533912 -0.000002798 -0.002476671 17 1 -0.000080421 -0.000000268 0.000243960 18 1 0.000153614 0.000000107 -0.000026994 19 8 -0.002579407 -0.000017106 -0.001316666 20 1 0.000133954 -0.000005843 -0.000140827 21 1 0.000134121 0.000005859 -0.000140666 22 1 -0.000343099 0.000000729 -0.000252502 23 1 -0.000343043 -0.000000604 -0.000252432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533912 RMS 0.001175562 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 = 0.003871445 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.41479 # 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 0.674694 0.729837 1.456731 2 6 0 1.326811 1.420156 0.508427 3 6 0 2.183063 0.772746 -0.540321 4 6 0 2.183907 -0.770707 -0.541342 5 6 0 1.328107 -1.420449 0.506331 6 6 0 0.675318 -0.732128 1.455622 7 1 0 0.089829 1.224978 2.228707 8 1 0 1.286767 2.507000 0.460995 9 1 0 1.884080 1.143881 -1.541278 10 1 0 1.885586 -1.140841 -1.542866 11 1 0 1.289018 -2.507254 0.457254 12 1 0 0.090801 -1.228935 2.226792 13 6 0 -0.880731 -0.671844 -1.221359 14 8 0 -1.784640 -1.167283 -0.267622 15 6 0 -2.405172 -0.000917 0.348396 16 6 0 -0.881309 0.673650 -1.220357 17 1 0 -3.471778 -0.001170 0.089208 18 1 0 -2.160134 -0.001623 1.417764 19 8 0 -1.785616 1.166896 -0.265858 20 1 0 3.226768 -1.128677 -0.396408 21 1 0 3.225569 1.131662 -0.395190 22 1 0 -0.373592 -1.449345 -1.747930 23 1 0 -0.374871 1.452372 -1.745797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.503045 1.500727 0.000000 4 C 2.919187 2.576143 1.543454 0.000000 5 C 2.440069 2.840606 2.576147 1.500725 0.000000 6 C 1.461965 2.440071 2.919200 2.503037 1.342041 7 H 1.087741 2.127812 3.500523 4.005134 3.390899 8 H 2.127071 1.088615 2.193996 3.543008 3.927928 9 H 3.259157 2.142001 1.108624 2.180692 3.328302 10 H 3.736747 3.328474 2.180689 1.108623 2.142002 11 H 3.443124 3.927925 3.543003 2.193994 1.088614 12 H 2.184196 3.390897 4.005147 3.500519 2.127814 13 C 3.399445 3.498838 3.455068 3.140733 2.902463 14 O 3.552574 4.120463 4.425013 3.997694 3.217497 15 C 3.353801 3.996593 4.737117 4.737494 3.997172 16 C 3.096951 2.902027 3.140485 3.455832 3.499745 17 H 4.426932 5.022188 5.742167 5.742521 5.022673 18 H 2.927936 3.873904 4.826708 4.827036 3.874481 19 O 3.035039 3.217276 3.997637 4.425756 4.121396 20 H 3.660775 3.305315 2.173808 1.112073 2.122494 21 H 3.177741 2.122507 1.112071 2.173806 3.305506 22 H 4.014672 4.026978 3.596178 2.908127 2.824589 23 H 3.446713 2.824586 2.908280 3.597240 4.028065 6 7 8 9 10 6 C 0.000000 7 H 2.184198 0.000000 8 H 3.443124 2.490191 0.000000 9 H 3.736566 4.175967 2.494789 0.000000 10 H 3.259253 4.800689 4.204853 2.284723 0.000000 11 H 2.127073 4.301820 5.014256 4.204642 2.494686 12 H 1.087741 2.453914 4.301812 4.800464 4.176043 13 C 3.096959 4.054982 4.199217 3.323159 2.824153 14 O 3.034851 3.932964 4.844046 4.519201 3.885551 15 C 3.354107 3.356101 4.464610 4.824843 4.825651 16 C 3.400024 3.625344 3.299799 2.823381 3.324470 17 H 4.427165 4.331967 5.391929 5.714441 5.715231 18 H 2.928286 2.687846 4.369179 5.140406 5.141109 19 O 3.553306 3.121462 3.429830 3.885086 4.520413 20 H 3.177603 4.719249 4.209143 2.877161 1.764449 21 H 3.661010 4.089794 2.526571 1.764444 2.876975 22 H 3.446354 4.814603 4.825848 3.444504 2.289347 23 H 4.015472 4.008034 2.956893 2.289072 3.446099 11 12 13 14 15 11 H 0.000000 12 H 2.490198 0.000000 13 C 3.300649 3.625462 0.000000 14 O 3.430501 3.121407 1.404324 0.000000 15 C 4.465491 3.356528 2.288710 1.457720 0.000000 16 C 4.200339 4.055572 1.345495 2.261138 2.288708 17 H 5.392689 4.332279 2.980086 2.081726 1.097647 18 H 4.370059 2.688407 3.008494 2.083335 1.097083 19 O 4.845167 3.933733 2.261143 2.334180 1.457719 20 H 2.526675 4.089684 4.214355 5.013210 5.791832 21 H 4.209346 4.719531 4.560361 5.513947 5.791450 22 H 2.957410 4.007824 1.067228 2.064443 3.258810 23 H 4.827069 4.815363 2.245712 3.321903 3.258805 16 17 18 19 20 16 C 0.000000 17 H 2.980079 0.000000 18 H 3.008500 1.866942 0.000000 19 O 1.404327 2.081728 2.083334 0.000000 20 H 4.561092 6.810111 5.794841 5.514589 0.000000 21 H 4.213920 6.809729 5.794561 5.012978 2.260339 22 H 2.245711 3.882144 3.912703 3.321908 3.859019 23 H 1.067227 3.882120 3.912720 2.064441 4.631896 21 22 23 21 H 0.000000 22 H 4.630924 0.000000 23 H 3.858778 2.901718 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148356 0.9471376 0.8939171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6538566786 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505558930908E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=5.78D-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 0.001286294 0.000015998 0.000579012 2 6 0.002823867 0.000065799 0.001755567 3 6 0.001496001 0.000005552 0.000727818 4 6 0.001494492 -0.000005830 0.000726548 5 6 0.002820626 -0.000065809 0.001753437 6 6 0.001284698 -0.000015420 0.000577975 7 1 0.000091757 -0.000001137 0.000037285 8 1 0.000380060 -0.000006817 0.000251198 9 1 -0.000034825 -0.000017074 0.000119892 10 1 -0.000035001 0.000016989 0.000119706 11 1 0.000379547 0.000006740 0.000250925 12 1 0.000091530 0.000001195 0.000037129 13 6 -0.003162303 0.000002698 -0.002164549 14 8 -0.002458857 0.000014462 -0.001271742 15 6 -0.000540557 -0.000000658 0.000395578 16 6 -0.003162376 -0.000001906 -0.002164496 17 1 -0.000069059 -0.000000242 0.000231740 18 1 0.000147256 0.000000101 -0.000033828 19 8 -0.002459842 -0.000014750 -0.001272442 20 1 0.000123633 -0.000004978 -0.000104057 21 1 0.000123778 0.000004976 -0.000103928 22 1 -0.000310379 0.000001059 -0.000224411 23 1 -0.000310339 -0.000000949 -0.000224356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162376 RMS 0.001060802 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 = 0.003796545 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.67264 # 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 0.680504 0.729855 1.459445 2 6 0 1.338818 1.420384 0.515781 3 6 0 2.189622 0.772721 -0.537084 4 6 0 2.190459 -0.770683 -0.538110 5 6 0 1.340100 -1.420677 0.513675 6 6 0 0.681121 -0.732144 1.458332 7 1 0 0.094933 1.224933 2.230936 8 1 0 1.305586 2.507675 0.473259 9 1 0 1.882637 1.143269 -1.535982 10 1 0 1.884136 -1.140232 -1.537580 11 1 0 1.307811 -2.507930 0.469503 12 1 0 0.095893 -1.228887 2.229013 13 6 0 -0.894330 -0.671827 -1.230623 14 8 0 -1.792809 -1.167275 -0.271872 15 6 0 -2.407539 -0.000920 0.350089 16 6 0 -0.894908 0.673636 -1.229620 17 1 0 -3.476543 -0.001183 0.101131 18 1 0 -2.152134 -0.001619 1.417096 19 8 0 -1.793789 1.166887 -0.270110 20 1 0 3.234065 -1.129150 -0.401070 21 1 0 3.232874 1.132135 -0.399846 22 1 0 -0.389349 -1.449283 -1.759287 23 1 0 -0.390627 1.452315 -1.757151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.503079 1.500619 0.000000 4 C 2.919214 2.576190 1.543405 0.000000 5 C 2.440151 2.841062 2.576194 1.500618 0.000000 6 C 1.461999 2.440153 2.919225 2.503072 1.341905 7 H 1.087747 2.127724 3.500593 4.005163 3.390971 8 H 2.126954 1.088630 2.193714 3.543092 3.928712 9 H 3.254016 2.140621 1.108757 2.180302 3.327049 10 H 3.732039 3.327223 2.180299 1.108757 2.140624 11 H 3.443364 3.928709 3.543088 2.193713 1.088629 12 H 2.184188 3.390968 4.005174 3.500589 2.127726 13 C 3.417789 3.523382 3.475410 3.163111 2.931899 14 O 3.565647 4.138051 4.437756 4.011806 3.239817 15 C 3.361653 4.010330 4.745470 4.745842 4.010894 16 C 3.117075 2.931483 3.162870 3.476167 3.524271 17 H 4.434014 5.037906 5.754274 5.754622 5.038374 18 H 2.925865 3.875720 4.823823 4.824148 3.876287 19 O 3.050325 3.239616 4.011758 4.438495 4.138970 20 H 3.665800 3.306463 2.174045 1.111931 2.123405 21 H 3.183298 2.123418 1.111929 2.174043 3.306654 22 H 4.031559 4.049381 3.616929 2.933800 2.856251 23 H 3.466376 2.856260 2.933956 3.617981 4.050451 6 7 8 9 10 6 C 0.000000 7 H 2.184189 0.000000 8 H 3.443363 2.490087 0.000000 9 H 3.731853 4.170399 2.496326 0.000000 10 H 3.254116 4.795515 4.205404 2.283501 0.000000 11 H 2.126956 4.302091 5.015607 4.205192 2.496223 12 H 1.087747 2.453821 4.302084 4.795285 4.170479 13 C 3.117076 4.069242 4.225172 3.331570 2.834343 14 O 3.050126 3.943384 4.864209 4.521668 3.888787 15 C 3.361950 3.361944 4.482802 4.824110 4.824914 16 C 3.418357 3.641313 3.332517 2.833578 3.332872 17 H 4.434238 4.335305 5.413096 5.719328 5.720112 18 H 2.926209 2.686275 4.375295 5.129406 5.130110 19 O 3.566371 3.134624 3.457807 3.888328 4.522876 20 H 3.183161 4.724755 4.208323 2.877198 1.764678 21 H 3.666034 4.095888 2.523661 1.764673 2.877010 22 H 3.466016 4.827820 4.849184 3.454433 2.305081 23 H 4.032348 4.023967 2.994271 2.304811 3.456017 11 12 13 14 15 11 H 0.000000 12 H 2.490094 0.000000 13 C 3.333336 3.641420 0.000000 14 O 3.458444 3.134552 1.404256 0.000000 15 C 4.483657 3.362355 2.288791 1.457777 0.000000 16 C 4.226269 4.069818 1.345463 2.261075 2.288789 17 H 5.413827 4.335602 2.981804 2.081794 1.097611 18 H 4.376157 2.686824 3.006936 2.083383 1.097150 19 O 4.865309 3.944141 2.261079 2.334163 1.457776 20 H 2.523764 4.095779 4.235676 5.028678 5.802141 21 H 4.208528 4.725036 4.580205 5.528214 5.801764 22 H 2.994760 4.023751 1.067207 2.064372 3.258882 23 H 4.850383 4.828566 2.245646 3.321809 3.258878 16 17 18 19 20 16 C 0.000000 17 H 2.981798 0.000000 18 H 3.006941 1.867037 0.000000 19 O 1.404259 2.081795 2.083383 0.000000 20 H 4.580933 6.823253 5.795532 5.528856 0.000000 21 H 4.235248 6.822878 5.795255 5.028456 2.261285 22 H 2.245645 3.884446 3.910570 3.321814 3.882830 23 H 1.067206 3.884424 3.910585 2.064370 4.652022 21 22 23 21 H 0.000000 22 H 4.651053 0.000000 23 H 3.882596 2.901599 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104381 0.9391808 0.8878185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1303864766 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512005487014E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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 0.001279327 0.000010955 0.000589016 2 6 0.002455488 0.000043785 0.001494398 3 6 0.001398934 0.000004425 0.000682378 4 6 0.001397643 -0.000004686 0.000681328 5 6 0.002452590 -0.000043791 0.001492535 6 6 0.001277890 -0.000010427 0.000588099 7 1 0.000097112 -0.000001053 0.000042483 8 1 0.000317503 -0.000007030 0.000206767 9 1 -0.000010375 -0.000013728 0.000105236 10 1 -0.000010513 0.000013664 0.000105077 11 1 0.000317042 0.000006961 0.000206522 12 1 0.000096908 0.000001106 0.000042346 13 6 -0.002830729 0.000002038 -0.001894894 14 8 -0.002327381 0.000013363 -0.001212611 15 6 -0.000502026 -0.000000580 0.000346806 16 6 -0.002830800 -0.000001370 -0.001894841 17 1 -0.000058272 -0.000000220 0.000216991 18 1 0.000138038 0.000000099 -0.000040021 19 8 -0.002328178 -0.000013586 -0.001213110 20 1 0.000114571 -0.000004233 -0.000073647 21 1 0.000114698 0.000004215 -0.000073552 22 1 -0.000279747 0.000001281 -0.000198672 23 1 -0.000279722 -0.000001187 -0.000198634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830800 RMS 0.000958164 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 = 0.003777222 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.93049 # 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 0.686907 0.729867 1.462481 2 6 0 1.350438 1.420548 0.522752 3 6 0 2.196442 0.772698 -0.533717 4 6 0 2.197273 -0.770662 -0.534748 5 6 0 1.351706 -1.420840 0.520638 6 6 0 0.687517 -0.732153 1.461363 7 1 0 0.100875 1.224883 2.233667 8 1 0 1.323070 2.508172 0.484478 9 1 0 1.882379 1.142717 -1.530742 10 1 0 1.883871 -1.139683 -1.532349 11 1 0 1.325270 -2.508428 0.480706 12 1 0 0.101824 -1.228834 2.231736 13 6 0 -0.907890 -0.671813 -1.239662 14 8 0 -1.801381 -1.167270 -0.276364 15 6 0 -2.409997 -0.000923 0.351720 16 6 0 -0.908468 0.673625 -1.238660 17 1 0 -3.481387 -0.001196 0.113439 18 1 0 -2.143812 -0.001614 1.416167 19 8 0 -1.802364 1.166882 -0.274603 20 1 0 3.241477 -1.129581 -0.404644 21 1 0 3.240293 1.132565 -0.403415 22 1 0 -0.405139 -1.449217 -1.770490 23 1 0 -0.406416 1.452254 -1.768352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.503065 1.500519 0.000000 4 C 2.919198 2.576206 1.543361 0.000000 5 C 2.440198 2.841389 2.576209 1.500518 0.000000 6 C 1.462020 2.440199 2.919208 2.503059 1.341791 7 H 1.087752 2.127657 3.500613 4.005148 3.391003 8 H 2.126867 1.088642 2.193483 3.543135 3.929284 9 H 3.249458 2.139389 1.108876 2.179950 3.325898 10 H 3.727861 3.326075 2.179947 1.108875 2.139394 11 H 3.443536 3.929281 3.543132 2.193482 1.088641 12 H 2.184167 3.391001 4.005158 3.500609 2.127658 13 C 3.436519 3.547410 3.495975 3.185704 2.960654 14 O 3.579705 4.155641 4.451100 4.026573 3.262126 15 C 3.370261 4.023767 4.754131 4.754499 4.024315 16 C 3.137602 2.960257 3.185471 3.496724 3.548281 17 H 4.441739 5.053259 5.766755 5.767096 5.053710 18 H 2.924070 3.876921 4.820727 4.821050 3.877477 19 O 3.066743 3.261944 4.026533 4.451836 4.156546 20 H 3.670085 3.307453 2.174264 1.111806 2.124197 21 H 3.188026 2.124210 1.111804 2.174262 3.307645 22 H 4.048836 4.071432 3.637958 2.959737 2.887313 23 H 3.486472 2.887335 2.959897 3.639001 4.072486 6 7 8 9 10 6 C 0.000000 7 H 2.184169 0.000000 8 H 3.443536 2.490032 0.000000 9 H 3.727670 4.165487 2.497679 0.000000 10 H 3.249563 4.790942 4.205822 2.282401 0.000000 11 H 2.126869 4.302282 5.016602 4.205609 2.497576 12 H 1.087752 2.453719 4.302276 4.790707 4.165571 13 C 3.137595 4.084003 4.249958 3.341084 2.845786 14 O 3.066535 3.954900 4.883642 4.525438 3.893500 15 C 3.370549 3.368798 4.499886 4.824527 4.825328 16 C 3.437077 3.657829 3.363708 2.845028 3.342379 17 H 4.441954 4.339497 5.432992 5.725544 5.726322 18 H 2.924407 2.685372 4.380222 5.118982 5.119686 19 O 3.580422 3.149143 3.484767 3.893044 4.526643 20 H 3.187890 4.729437 4.207621 2.877252 1.764912 21 H 3.670318 4.101057 2.521188 1.764907 2.877062 22 H 3.486109 4.841502 4.871603 3.465305 2.322087 23 H 4.049615 4.040445 3.030071 2.321821 3.466879 11 12 13 14 15 11 H 0.000000 12 H 2.490038 0.000000 13 C 3.364495 3.657923 0.000000 14 O 3.485370 3.149054 1.404190 0.000000 15 C 4.500715 3.369194 2.288868 1.457830 0.000000 16 C 4.251031 4.084567 1.345438 2.261018 2.288867 17 H 5.433696 4.339778 2.983873 2.081849 1.097567 18 H 4.381066 2.685908 3.005013 2.083429 1.097225 19 O 4.884720 3.955644 2.261022 2.334153 1.457830 20 H 2.521292 4.100948 4.257235 5.044630 5.812496 21 H 4.207827 4.729716 4.600272 5.542911 5.812125 22 H 3.030533 4.040222 1.067190 2.064316 3.258955 23 H 4.872781 4.842236 2.245584 3.321726 3.258951 16 17 18 19 20 16 C 0.000000 17 H 2.983868 0.000000 18 H 3.005017 1.867138 0.000000 19 O 1.404193 2.081851 2.083428 0.000000 20 H 4.600997 6.836561 5.795602 5.543553 0.000000 21 H 4.256815 6.836192 5.795328 5.044418 2.262147 22 H 2.245583 3.887063 3.908110 3.321730 3.907110 23 H 1.067189 3.887043 3.908125 2.064314 4.672547 21 22 23 21 H 0.000000 22 H 4.671581 0.000000 23 H 3.906883 2.901472 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061739 0.9311651 0.8816224 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6033716054 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000378 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517793941651E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-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 0.001255881 0.000006976 0.000591322 2 6 0.002134863 0.000028864 0.001270626 3 6 0.001302317 0.000003312 0.000635750 4 6 0.001301230 -0.000003552 0.000634899 5 6 0.002132261 -0.000028862 0.001268986 6 6 0.001254581 -0.000006505 0.000590505 7 1 0.000099848 -0.000000987 0.000046124 8 1 0.000264382 -0.000006178 0.000169119 9 1 0.000008497 -0.000010891 0.000091716 10 1 0.000008398 0.000010843 0.000091579 11 1 0.000263967 0.000006118 0.000168896 12 1 0.000099662 0.000001035 0.000046002 13 6 -0.002535004 0.000001619 -0.001661940 14 8 -0.002186263 0.000013084 -0.001141791 15 6 -0.000470602 -0.000000511 0.000296620 16 6 -0.002535077 -0.000001053 -0.001661887 17 1 -0.000048420 -0.000000197 0.000200182 18 1 0.000126525 0.000000095 -0.000045245 19 8 -0.002186898 -0.000013264 -0.001142134 20 1 0.000106317 -0.000003578 -0.000049265 21 1 0.000106425 0.000003550 -0.000049206 22 1 -0.000251452 0.000001419 -0.000175442 23 1 -0.000251439 -0.000001337 -0.000175415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535077 RMS 0.000866008 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 = 0.003864010 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.18835 # 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 0.693867 0.729873 1.465830 2 6 0 1.361675 1.420662 0.529353 3 6 0 2.203491 0.772678 -0.530244 4 6 0 2.204316 -0.770643 -0.531279 5 6 0 1.362929 -1.420955 0.527230 6 6 0 0.694470 -0.732157 1.464707 7 1 0 0.107601 1.224828 2.236883 8 1 0 1.339263 2.508532 0.494677 9 1 0 1.883230 1.142224 -1.525588 10 1 0 1.884718 -1.139193 -1.527204 11 1 0 1.341437 -2.508789 0.490890 12 1 0 0.108538 -1.228776 2.234944 13 6 0 -0.921399 -0.671802 -1.248490 14 8 0 -1.810298 -1.167267 -0.281048 15 6 0 -2.412571 -0.000925 0.353249 16 6 0 -0.921977 0.673617 -1.247487 17 1 0 -3.486290 -0.001209 0.125943 18 1 0 -2.135346 -0.001609 1.414958 19 8 0 -1.811283 1.166878 -0.279289 20 1 0 3.248997 -1.129969 -0.407200 21 1 0 3.247820 1.132952 -0.405968 22 1 0 -0.420908 -1.449148 -1.781507 23 1 0 -0.422185 1.452190 -1.779367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.503020 1.500428 0.000000 4 C 2.919152 2.576200 1.543322 0.000000 5 C 2.440220 2.841618 2.576203 1.500426 0.000000 6 C 1.462030 2.440221 2.919161 2.503014 1.341694 7 H 1.087755 2.127606 3.500598 4.005102 3.391007 8 H 2.126805 1.088654 2.193295 3.543148 3.929693 9 H 3.245489 2.138301 1.108982 2.179635 3.324855 10 H 3.724216 3.325035 2.179632 1.108981 2.138306 11 H 3.443658 3.929691 3.543145 2.193294 1.088653 12 H 2.184137 3.391005 4.005111 3.500595 2.127608 13 C 3.455620 3.570932 3.516722 3.208467 2.988740 14 O 3.594658 4.173193 4.464974 4.041912 3.284363 15 C 3.379624 4.036937 4.763093 4.763455 4.037469 16 C 3.158513 2.988361 3.208240 3.517464 3.571785 17 H 4.450111 5.068256 5.779541 5.779877 5.068692 18 H 2.922688 3.877668 4.817555 4.817876 3.878213 19 O 3.084184 3.284200 4.041879 4.465706 4.174084 20 H 3.673683 3.308298 2.174463 1.111696 2.124873 21 H 3.191986 2.124887 1.111694 2.174460 3.308491 22 H 4.066455 4.093103 3.659186 2.985841 2.917728 23 H 3.506938 2.917763 2.986004 3.660221 4.094140 6 7 8 9 10 6 C 0.000000 7 H 2.184138 0.000000 8 H 3.443658 2.490014 0.000000 9 H 3.724019 4.161234 2.498833 0.000000 10 H 3.245597 4.786970 4.206117 2.281418 0.000000 11 H 2.126807 4.302410 5.017323 4.205903 2.498730 12 H 1.087755 2.453605 4.302405 4.786729 4.161321 13 C 3.158499 4.099252 4.273611 3.351629 2.858396 14 O 3.083966 3.967421 4.902345 4.530428 3.899594 15 C 3.379903 3.376658 4.515932 4.826047 4.826847 16 C 3.456168 3.674874 3.393414 2.857643 3.352918 17 H 4.450318 4.344570 5.451672 5.732953 5.733727 18 H 2.923018 2.685241 4.384134 5.109219 5.109925 19 O 3.595366 3.164900 3.510698 3.899141 4.531631 20 H 3.191849 4.733351 4.207037 2.877321 1.765149 21 H 3.673915 4.105371 2.519121 1.765145 2.877127 22 H 3.506573 4.855608 4.893103 3.477034 2.340225 23 H 4.067223 4.057417 3.064284 2.339962 3.478599 11 12 13 14 15 11 H 0.000000 12 H 2.490019 0.000000 13 C 3.394170 3.674956 0.000000 14 O 3.511268 3.164796 1.404126 0.000000 15 C 4.516736 3.377038 2.288938 1.457881 0.000000 16 C 4.274659 4.099803 1.345419 2.260967 2.288937 17 H 5.452347 4.344835 2.986206 2.081894 1.097516 18 H 4.384960 2.685765 3.002796 2.083471 1.097306 19 O 4.903402 3.968153 2.260971 2.334146 1.457881 20 H 2.519225 4.105262 4.279006 5.061005 5.822919 21 H 4.207247 4.733631 4.620537 5.557982 5.822552 22 H 3.064717 4.057186 1.067177 2.064277 3.259026 23 H 4.894260 4.856329 2.245526 3.321652 3.259023 16 17 18 19 20 16 C 0.000000 17 H 2.986202 0.000000 18 H 3.002800 1.867246 0.000000 19 O 1.404129 2.081896 2.083471 0.000000 20 H 4.621259 6.849996 5.795223 5.558625 0.000000 21 H 4.278592 6.849634 5.794953 5.060802 2.262922 22 H 2.245525 3.889918 3.905388 3.321656 3.931769 23 H 1.067176 3.889899 3.905402 2.064275 4.693396 21 22 23 21 H 0.000000 22 H 4.692432 0.000000 23 H 3.931548 2.901339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020345 0.9231143 0.8753478 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0738021406 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522997819284E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217782 0.000003984 0.000585319 2 6 0.001858261 0.000018950 0.001081231 3 6 0.001206441 0.000002329 0.000588275 4 6 0.001205552 -0.000002547 0.000587610 5 6 0.001855917 -0.000018944 0.001079775 6 6 0.001216593 -0.000003571 0.000584586 7 1 0.000100269 -0.000000926 0.000048250 8 1 0.000220026 -0.000004893 0.000137863 9 1 0.000022316 -0.000008535 0.000079569 10 1 0.000022253 0.000008496 0.000079451 11 1 0.000219653 0.000004842 0.000137660 12 1 0.000100098 0.000000969 0.000048140 13 6 -0.002271152 0.000001337 -0.001460427 14 8 -0.002038274 0.000013266 -0.001062730 15 6 -0.000445262 -0.000000444 0.000246281 16 6 -0.002271224 -0.000000855 -0.001460380 17 1 -0.000039790 -0.000000174 0.000181882 18 1 0.000113354 0.000000090 -0.000049232 19 8 -0.002038774 -0.000013416 -0.001062951 20 1 0.000098535 -0.000003015 -0.000030398 21 1 0.000098622 0.000002986 -0.000030373 22 1 -0.000225601 0.000001488 -0.000154711 23 1 -0.000225594 -0.000001418 -0.000154690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271224 RMS 0.000782849 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 = 0.004068092 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.44622 # 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 0.701333 0.729876 1.469472 2 6 0 1.372552 1.420740 0.535610 3 6 0 2.210734 0.772660 -0.526687 4 6 0 2.211554 -0.770627 -0.527726 5 6 0 1.373792 -1.421033 0.533478 6 6 0 0.701929 -0.732157 1.468345 7 1 0 0.115043 1.224767 2.240550 8 1 0 1.354258 2.508790 0.503929 9 1 0 1.885080 1.141787 -1.520539 10 1 0 1.886565 -1.138757 -1.522164 11 1 0 1.356406 -2.509047 0.500126 12 1 0 0.115967 -1.228713 2.238604 13 6 0 -0.934852 -0.671793 -1.257120 14 8 0 -1.819498 -1.167263 -0.285875 15 6 0 -2.415290 -0.000928 0.354635 16 6 0 -0.935431 0.673611 -1.256116 17 1 0 -3.491244 -0.001222 0.138447 18 1 0 -2.126922 -0.001604 1.413460 19 8 0 -1.820485 1.166874 -0.284116 20 1 0 3.256615 -1.130315 -0.408844 21 1 0 3.255443 1.133296 -0.407611 22 1 0 -0.436623 -1.449077 -1.792322 23 1 0 -0.437900 1.452123 -1.790180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.502953 1.500344 0.000000 4 C 2.919088 2.576179 1.543288 0.000000 5 C 2.440224 2.841774 2.576182 1.500343 0.000000 6 C 1.462033 2.440225 2.919096 2.502948 1.341613 7 H 1.087757 2.127571 3.500561 4.005036 3.390989 8 H 2.126763 1.088665 2.193141 3.543141 3.929983 9 H 3.242082 2.137346 1.109075 2.179356 3.323921 10 H 3.721082 3.324104 2.179352 1.109074 2.137353 11 H 3.443744 3.929981 3.543138 2.193140 1.088664 12 H 2.184098 3.390987 4.005044 3.500558 2.127572 13 C 3.475066 3.593979 3.537611 3.231355 3.016196 14 O 3.610398 4.190678 4.479293 4.057733 3.306485 15 C 3.389731 4.049893 4.772344 4.772702 4.050410 16 C 3.179779 3.015836 3.231135 3.538346 3.594815 17 H 4.459129 5.082934 5.792568 5.792899 5.083354 18 H 2.921854 3.878144 4.814449 4.814767 3.878678 19 O 3.102517 3.306340 4.057705 4.480022 4.191554 20 H 3.676662 3.309013 2.174642 1.111602 2.125443 21 H 3.195257 2.125457 1.111600 2.174639 3.309208 22 H 4.084370 4.114393 3.680550 3.012033 2.947496 23 H 3.527723 2.947544 3.012199 3.681578 4.115415 6 7 8 9 10 6 C 0.000000 7 H 2.184099 0.000000 8 H 3.443744 2.490025 0.000000 9 H 3.720880 4.157609 2.499788 0.000000 10 H 3.242195 4.783572 4.206305 2.280545 0.000000 11 H 2.126764 4.302491 5.017839 4.206088 2.499684 12 H 1.087757 2.453481 4.302486 4.783324 4.157701 13 C 3.179757 4.114963 4.296210 3.363106 2.872055 14 O 3.102290 3.980840 4.920354 4.536519 3.906933 15 C 3.390000 3.385497 4.531055 4.828588 4.829387 16 C 3.475604 3.692417 3.421741 2.871305 3.364391 17 H 4.459327 4.350539 5.469243 5.741391 5.742164 18 H 2.922177 2.685977 4.387247 5.100182 5.100890 19 O 3.611096 3.181755 3.535639 3.906480 4.537722 20 H 3.195119 4.736578 4.206566 2.877399 1.765386 21 H 3.676896 4.108922 2.517418 1.765383 2.877201 22 H 3.527354 4.870097 4.913729 3.489520 2.359340 23 H 4.085129 4.074828 3.096983 2.359078 3.491079 11 12 13 14 15 11 H 0.000000 12 H 2.490030 0.000000 13 C 3.422467 3.692487 0.000000 14 O 3.536177 3.181634 1.404067 0.000000 15 C 4.531834 3.385861 2.288997 1.457929 0.000000 16 C 4.297234 4.115500 1.345405 2.260921 2.288996 17 H 5.469891 4.350789 2.988714 2.081930 1.097458 18 H 4.388055 2.686487 3.000363 2.083509 1.097391 19 O 4.921389 3.981557 2.260924 2.334137 1.457929 20 H 2.517523 4.108811 4.300954 5.077737 5.833431 21 H 4.206780 4.736860 4.640969 5.573367 5.833069 22 H 3.097388 4.074589 1.067166 2.064254 3.259092 23 H 4.914866 4.870806 2.245470 3.321586 3.259089 16 17 18 19 20 16 C 0.000000 17 H 2.988710 0.000000 18 H 3.000367 1.867359 0.000000 19 O 1.404070 2.081932 2.083509 0.000000 20 H 4.641688 6.863525 5.794588 5.574009 0.000000 21 H 4.300546 6.863169 5.794321 5.077541 2.263612 22 H 2.245470 3.892925 3.902477 3.321590 3.956719 23 H 1.067166 3.892907 3.902490 2.064253 4.714501 21 22 23 21 H 0.000000 22 H 4.713537 0.000000 23 H 3.956505 2.901202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980130 0.9150503 0.8690128 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5426256922 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527679953914E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=5.67D-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 0.001167296 0.000001861 0.000571156 2 6 0.001621291 0.000012488 0.000922612 3 6 0.001111830 0.000001543 0.000540511 4 6 0.001111125 -0.000001738 0.000540013 5 6 0.001619176 -0.000012474 0.000921313 6 6 0.001166203 -0.000001505 0.000570487 7 1 0.000098714 -0.000000869 0.000048975 8 1 0.000183539 -0.000003590 0.000112404 9 1 0.000031720 -0.000006630 0.000068898 10 1 0.000031692 0.000006595 0.000068796 11 1 0.000183202 0.000003548 0.000112218 12 1 0.000098554 0.000000906 0.000048875 13 6 -0.002035436 0.000001127 -0.001285686 14 8 -0.001886303 0.000013590 -0.000978690 15 6 -0.000424807 -0.000000385 0.000197144 16 6 -0.002035500 -0.000000717 -0.001285637 17 1 -0.000032559 -0.000000151 0.000162719 18 1 0.000099200 0.000000083 -0.000051819 19 8 -0.001886695 -0.000013715 -0.000978822 20 1 0.000091016 -0.000002521 -0.000016391 21 1 0.000091083 0.000002494 -0.000016398 22 1 -0.000202172 0.000001504 -0.000136347 23 1 -0.000202170 -0.000001443 -0.000136330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035500 RMS 0.000707408 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 = 0.004357430 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.70409 # 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 0.709250 0.729875 1.473382 2 6 0 1.383108 1.420792 0.541559 3 6 0 2.218135 0.772645 -0.523071 4 6 0 2.218951 -0.770613 -0.524113 5 6 0 1.384334 -1.421085 0.539419 6 6 0 0.709839 -0.732155 1.472251 7 1 0 0.123120 1.224702 2.244626 8 1 0 1.368191 2.508973 0.512334 9 1 0 1.887793 1.141400 -1.515605 10 1 0 1.889278 -1.138373 -1.517237 11 1 0 1.370313 -2.509231 0.508517 12 1 0 0.124032 -1.228645 2.242671 13 6 0 -0.948249 -0.671787 -1.265569 14 8 0 -1.828920 -1.167257 -0.290797 15 6 0 -2.418183 -0.000931 0.355840 16 6 0 -0.948828 0.673608 -1.264565 17 1 0 -3.496246 -0.001235 0.150760 18 1 0 -2.118722 -0.001599 1.411671 19 8 0 -1.829909 1.166867 -0.289039 20 1 0 3.264315 -1.130622 -0.409704 21 1 0 3.263148 1.133601 -0.408473 22 1 0 -0.452266 -1.449005 -1.802934 23 1 0 -0.453542 1.452056 -1.800791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.502876 1.500267 0.000000 4 C 2.919014 2.576149 1.543258 0.000000 5 C 2.440216 2.841879 2.576152 1.500266 0.000000 6 C 1.462031 2.440217 2.919021 2.502871 1.341545 7 H 1.087759 2.127547 3.500512 4.004959 3.390956 8 H 2.126736 1.088676 2.193013 3.543120 3.930185 9 H 3.239191 2.136514 1.109157 2.179109 3.323090 10 H 3.718416 3.323278 2.179105 1.109156 2.136522 11 H 3.443803 3.930183 3.543118 2.193012 1.088675 12 H 2.184053 3.390954 4.004966 3.500510 2.127548 13 C 3.494826 3.616604 3.558605 3.254332 3.043086 14 O 3.626810 4.208081 4.493976 4.073944 3.328467 15 C 3.400561 4.062709 4.781877 4.782231 4.063210 16 C 3.201366 3.042745 3.254117 3.559335 3.617422 17 H 4.468786 5.097351 5.805780 5.806106 5.097754 18 H 2.921694 3.878545 4.811550 4.811866 3.879068 19 O 3.121605 3.328340 4.073922 4.494703 4.208943 20 H 3.679105 3.309615 2.174803 1.111522 2.125918 21 H 3.197932 2.125933 1.111520 2.174799 3.309813 22 H 4.102546 4.135333 3.702001 3.038256 2.976659 23 H 3.548780 2.976720 3.038424 3.703023 4.136340 6 7 8 9 10 6 C 0.000000 7 H 2.184054 0.000000 8 H 3.443803 2.490058 0.000000 9 H 3.718208 4.154557 2.500557 0.000000 10 H 3.239309 4.780695 4.206403 2.279774 0.000000 11 H 2.126737 4.302537 5.018206 4.206182 2.500451 12 H 1.087759 2.453348 4.302532 4.780440 4.154654 13 C 3.201336 4.131098 4.317878 3.375396 2.886624 14 O 3.121370 3.995034 4.937733 4.543568 3.915352 15 C 3.400821 3.395277 4.545408 4.832045 4.832847 16 C 3.495355 3.710417 3.448843 2.885875 3.376679 17 H 4.468974 4.357408 5.485857 5.750675 5.751449 18 H 2.922010 2.687654 4.389800 5.091912 5.092624 19 O 3.627498 3.199550 3.559676 3.914898 4.544772 20 H 3.197792 4.739211 4.206197 2.877484 1.765621 21 H 3.679342 4.111813 2.516028 1.765618 2.877281 22 H 3.548407 4.884928 4.933571 3.502660 2.379273 23 H 4.103295 4.092630 3.128312 2.379010 3.504216 11 12 13 14 15 11 H 0.000000 12 H 2.490062 0.000000 13 C 3.449538 3.710474 0.000000 14 O 3.560181 3.199414 1.404013 0.000000 15 C 4.546161 3.395625 2.289043 1.457974 0.000000 16 C 4.318877 4.131621 1.345395 2.260878 2.289043 17 H 5.486477 4.357641 2.991307 2.081960 1.097396 18 H 4.390589 2.688149 2.997795 2.083541 1.097478 19 O 4.938746 3.995737 2.260881 2.334125 1.457973 20 H 2.516135 4.111700 4.323046 5.094754 5.844060 21 H 4.206415 4.739496 4.661535 5.589003 5.843703 22 H 3.128686 4.092383 1.067159 2.064247 3.259150 23 H 4.934687 4.885624 2.245418 3.321527 3.259147 16 17 18 19 20 16 C 0.000000 17 H 2.991303 0.000000 18 H 2.997799 1.867477 0.000000 19 O 1.404015 2.081962 2.083541 0.000000 20 H 4.662253 6.877123 5.793892 5.589645 0.000000 21 H 4.322642 6.876773 5.793629 5.094566 2.264224 22 H 2.245418 3.895995 3.899455 3.321531 3.981887 23 H 1.067159 3.895979 3.899468 2.064246 4.735800 21 22 23 21 H 0.000000 22 H 4.734837 0.000000 23 H 3.981677 2.901061 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941032 0.9069915 0.8626333 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0106713965 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531893703788E-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=3.92D-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=4.25D-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 0.001106958 0.000000474 0.000549648 2 6 0.001419120 0.000008320 0.000790755 3 6 0.001019170 0.000000978 0.000493130 4 6 0.001018644 -0.000001150 0.000492781 5 6 0.001417205 -0.000008302 0.000789594 6 6 0.001105944 -0.000000171 0.000549028 7 1 0.000095538 -0.000000813 0.000048480 8 1 0.000153890 -0.000002489 0.000092013 9 1 0.000037425 -0.000005128 0.000059685 10 1 0.000037431 0.000005094 0.000059597 11 1 0.000153584 0.000002454 0.000091841 12 1 0.000095387 0.000000845 0.000048386 13 6 -0.001824388 0.000000966 -0.001133652 14 8 -0.001733218 0.000013807 -0.000892582 15 6 -0.000407915 -0.000000330 0.000150503 16 6 -0.001824447 -0.000000614 -0.001133603 17 1 -0.000026778 -0.000000132 0.000143336 18 1 0.000084714 0.000000077 -0.000052962 19 8 -0.001733521 -0.000013916 -0.000892646 20 1 0.000083666 -0.000002088 -0.000006491 21 1 0.000083714 0.000002066 -0.000006529 22 1 -0.000181061 0.000001486 -0.000120161 23 1 -0.000181062 -0.000001434 -0.000120149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824447 RMS 0.000638633 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 = 0.004679402 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.96197 # 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 0.717560 0.729873 1.477528 2 6 0 1.393394 1.420826 0.547247 3 6 0 2.225658 0.772631 -0.519418 4 6 0 2.226471 -0.770600 -0.520462 5 6 0 1.394606 -1.421119 0.545098 6 6 0 0.718141 -0.732151 1.476391 7 1 0 0.131749 1.224633 2.249057 8 1 0 1.381223 2.509104 0.520018 9 1 0 1.891222 1.141058 -1.510785 10 1 0 1.892709 -1.138034 -1.512423 11 1 0 1.383319 -2.509362 0.516184 12 1 0 0.132647 -1.228573 2.247094 13 6 0 -0.961594 -0.671782 -1.273856 14 8 0 -1.838506 -1.167248 -0.295771 15 6 0 -2.421280 -0.000933 0.356833 16 6 0 -0.962174 0.673606 -1.272852 17 1 0 -3.501304 -0.001247 0.162709 18 1 0 -2.110916 -0.001595 1.409601 19 8 0 -1.839497 1.166858 -0.294013 20 1 0 3.272081 -1.130893 -0.409922 21 1 0 3.270919 1.133871 -0.408696 22 1 0 -0.467833 -1.448932 -1.813354 23 1 0 -0.469110 1.451987 -1.811209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.502794 1.500198 0.000000 4 C 2.918937 2.576115 1.543231 0.000000 5 C 2.440201 2.841946 2.576117 1.500197 0.000000 6 C 1.462024 2.440202 2.918943 2.502790 1.341488 7 H 1.087760 2.127534 3.500460 4.004879 3.390913 8 H 2.126720 1.088687 2.192906 3.543092 3.930326 9 H 3.236752 2.135789 1.109231 2.178891 3.322353 10 H 3.716161 3.322547 2.178888 1.109230 2.135799 11 H 3.443844 3.930324 3.543090 2.192906 1.088686 12 H 2.184003 3.390912 4.004885 3.500458 2.127535 13 C 3.514870 3.638873 3.579676 3.277366 3.069492 14 O 3.643780 4.225398 4.508944 4.090459 3.350302 15 C 3.412089 4.075463 4.791686 4.792037 4.075949 16 C 3.223238 3.069169 3.277155 3.580402 3.639674 17 H 4.479074 5.111578 5.819131 5.819453 5.111966 18 H 2.922317 3.879062 4.808993 4.809307 3.879575 19 O 3.141314 3.350194 4.090441 4.509669 4.226246 20 H 3.681099 3.310122 2.174946 1.111454 2.126313 21 H 3.200109 2.126328 1.111452 2.174942 3.310325 22 H 4.120952 4.155973 3.723507 3.064470 3.005287 23 H 3.570073 3.005363 3.064640 3.724523 4.156965 6 7 8 9 10 6 C 0.000000 7 H 2.184004 0.000000 8 H 3.443844 2.490106 0.000000 9 H 3.715945 4.152005 2.501161 0.000000 10 H 3.236875 4.778275 4.206429 2.279093 0.000000 11 H 2.126721 4.302557 5.018468 4.206202 2.501053 12 H 1.087760 2.453207 4.302553 4.778011 4.152106 13 C 3.223200 4.147615 4.338757 3.388375 2.901957 14 O 3.141069 4.009882 4.954567 4.551418 3.924674 15 C 3.412339 3.405948 4.559161 4.836302 4.837109 16 C 3.515388 3.728826 3.474903 2.901205 3.389659 17 H 4.479252 4.365170 5.501691 5.760623 5.761401 18 H 2.922625 2.690329 4.392039 5.084429 5.085148 19 O 3.644458 3.218129 3.582919 3.924215 4.552627 20 H 3.199966 4.741346 4.205913 2.877573 1.765850 21 H 3.681340 4.114156 2.514901 1.765847 2.877365 22 H 3.569697 4.900065 4.952745 3.516352 2.399870 23 H 4.121691 4.110777 3.158457 2.399603 3.517907 11 12 13 14 15 11 H 0.000000 12 H 2.490110 0.000000 13 C 3.475567 3.728870 0.000000 14 O 3.583392 3.217976 1.403963 0.000000 15 C 4.559889 3.406278 2.289076 1.458016 0.000000 16 C 4.339732 4.148124 1.345388 2.260838 2.289076 17 H 5.502284 4.365386 2.993905 2.081985 1.097332 18 H 4.392809 2.690807 2.995169 2.083567 1.097564 19 O 4.955558 4.010569 2.260841 2.334107 1.458015 20 H 2.515010 4.114039 4.345247 5.111991 5.854834 21 H 4.206137 4.741636 4.682206 5.604831 5.854481 22 H 3.158801 4.110520 1.067155 2.064255 3.259198 23 H 4.953841 4.900749 2.245369 3.321475 3.259195 16 17 18 19 20 16 C 0.000000 17 H 2.993901 0.000000 18 H 2.995173 1.867597 0.000000 19 O 1.403965 2.081987 2.083567 0.000000 20 H 4.682924 6.890773 5.793327 5.605472 0.000000 21 H 4.344846 6.890429 5.793068 5.111809 2.264764 22 H 2.245369 3.899047 3.896402 3.321478 4.007209 23 H 1.067154 3.899032 3.896415 2.064254 4.757245 21 22 23 21 H 0.000000 22 H 4.756280 0.000000 23 H 4.007001 2.900920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7902999 0.8989529 0.8562225 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4786126839 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535684505001E-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=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-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 0.001039376 -0.000000354 0.000522075 2 6 0.001246753 0.000005647 0.000681524 3 6 0.000929249 0.000000609 0.000446831 4 6 0.000928888 -0.000000758 0.000446621 5 6 0.001245012 -0.000005628 0.000680477 6 6 0.001038428 0.000000611 0.000521497 7 1 0.000091105 -0.000000756 0.000046985 8 1 0.000129990 -0.000001661 0.000075886 9 1 0.000040169 -0.000003972 0.000051818 10 1 0.000040208 0.000003934 0.000051741 11 1 0.000129711 0.000001632 0.000075726 12 1 0.000090959 0.000000783 0.000046895 13 6 -0.001634938 0.000000818 -0.001000819 14 8 -0.001581682 0.000013773 -0.000806939 15 6 -0.000393239 -0.000000283 0.000107536 16 6 -0.001634991 -0.000000515 -0.001000769 17 1 -0.000022368 -0.000000112 0.000124325 18 1 0.000070483 0.000000069 -0.000052733 19 8 -0.001581914 -0.000013870 -0.000806957 20 1 0.000076482 -0.000001714 0.000000087 21 1 0.000076510 0.000001699 0.000000019 22 1 -0.000162095 0.000001447 -0.000105920 23 1 -0.000162097 -0.000001402 -0.000105909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634991 RMS 0.000575696 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 = 0.004983985 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.21986 # 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 0.726206 0.729869 1.481875 2 6 0 1.403464 1.420847 0.552720 3 6 0 2.233273 0.772618 -0.515748 4 6 0 2.234083 -0.770589 -0.516793 5 6 0 1.404662 -1.421140 0.550563 6 6 0 0.726779 -0.732145 1.480734 7 1 0 0.140847 1.224561 2.253793 8 1 0 1.393525 2.509198 0.527109 9 1 0 1.895220 1.140755 -1.506070 10 1 0 1.896714 -1.137734 -1.507714 11 1 0 1.395594 -2.509456 0.523260 12 1 0 0.141730 -1.228498 2.251820 13 6 0 -0.974896 -0.671779 -1.282002 14 8 0 -1.848206 -1.167237 -0.300760 15 6 0 -2.424608 -0.000935 0.357589 16 6 0 -0.975476 0.673605 -1.280997 17 1 0 -3.506432 -0.001258 0.174144 18 1 0 -2.103651 -0.001590 1.407265 19 8 0 -1.849198 1.166846 -0.299001 20 1 0 3.279898 -1.131132 -0.409640 21 1 0 3.278740 1.134110 -0.408422 22 1 0 -0.483332 -1.448858 -1.823600 23 1 0 -0.484609 1.451918 -1.821454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.502714 1.500136 0.000000 4 C 2.918860 2.576079 1.543208 0.000000 5 C 2.440182 2.841988 2.576081 1.500135 0.000000 6 C 1.462015 2.440182 2.918866 2.502711 1.341439 7 H 1.087760 2.127529 3.500408 4.004798 3.390863 8 H 2.126712 1.088697 2.192815 3.543060 3.930424 9 H 3.234693 2.135156 1.109297 2.178699 3.321700 10 H 3.714253 3.321900 2.178696 1.109296 2.135167 11 H 3.443872 3.930422 3.543058 2.192814 1.088697 12 H 2.183948 3.390862 4.004804 3.500406 2.127530 13 C 3.535164 3.660859 3.600802 3.300433 3.095502 14 O 3.661202 4.242637 4.524127 4.107199 3.371998 15 C 3.424285 4.088237 4.801766 4.802116 4.088707 16 C 3.245359 3.095198 3.300224 3.601524 3.661643 17 H 4.489982 5.125699 5.832585 5.832905 5.126071 18 H 2.923814 3.879875 4.806900 4.807213 3.880376 19 O 3.161515 3.371907 4.107184 4.524851 4.243470 20 H 3.682730 3.310550 2.175074 1.111396 2.126641 21 H 3.201884 2.126657 1.111394 2.175070 3.310759 22 H 4.139566 4.176375 3.745047 3.090654 3.033470 23 H 3.591575 3.033561 3.090825 3.746060 4.177352 6 7 8 9 10 6 C 0.000000 7 H 2.183949 0.000000 8 H 3.443872 2.490167 0.000000 9 H 3.714028 4.149869 2.501630 0.000000 10 H 3.234822 4.776237 4.206402 2.278490 0.000000 11 H 2.126712 4.302560 5.018656 4.206168 2.501519 12 H 1.087760 2.453060 4.302556 4.775963 4.149976 13 C 3.245313 4.164472 4.359004 3.401919 2.917911 14 O 3.161262 4.025266 4.970952 4.559916 3.934721 15 C 3.424524 3.417453 4.572488 4.841239 4.842054 16 C 3.535671 3.747595 3.500117 2.917153 3.403208 17 H 4.490150 4.373810 5.516934 5.771062 5.771846 18 H 2.924114 2.694035 4.394197 5.077739 5.078468 19 O 3.661869 3.237339 3.605499 3.934255 4.561132 20 H 3.201737 4.743080 4.205699 2.877666 1.766071 21 H 3.682977 4.116059 2.513984 1.766069 2.877450 22 H 3.591194 4.915476 4.971382 3.530500 2.420992 23 H 4.140295 4.129228 3.187629 2.420718 3.532058 11 12 13 14 15 11 H 0.000000 12 H 2.490170 0.000000 13 C 3.500750 3.747624 0.000000 14 O 3.605939 3.237168 1.403918 0.000000 15 C 4.573190 3.417764 2.289094 1.458054 0.000000 16 C 4.359954 4.164966 1.345384 2.260801 2.289094 17 H 5.517499 4.374007 2.996437 2.082007 1.097267 18 H 4.394948 2.694497 2.992556 2.083586 1.097649 19 O 4.971920 4.025935 2.260804 2.334084 1.458054 20 H 2.514097 4.115938 4.367527 5.129387 5.865780 21 H 4.205930 4.743378 4.702956 5.620797 5.865431 22 H 3.187943 4.128960 1.067154 2.064276 3.259236 23 H 4.972458 4.916146 2.245324 3.321427 3.259234 16 17 18 19 20 16 C 0.000000 17 H 2.996434 0.000000 18 H 2.992560 1.867721 0.000000 19 O 1.403920 2.082008 2.083586 0.000000 20 H 4.703674 6.904469 5.793065 5.621438 0.000000 21 H 4.367128 6.904129 5.792811 5.129209 2.265243 22 H 2.245323 3.902007 3.893393 3.321430 4.032634 23 H 1.067153 3.901993 3.893405 2.064275 4.778795 21 22 23 21 H 0.000000 22 H 4.777828 0.000000 23 H 4.032426 2.900778 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865984 0.8909458 0.8497910 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9469729363 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539091479297E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=7.00D-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 0.000967072 -0.000000779 0.000489975 2 6 0.001099321 0.000003926 0.000590893 3 6 0.000842858 0.000000400 0.000402281 4 6 0.000842655 -0.000000530 0.000402196 5 6 0.001097737 -0.000003907 0.000589946 6 6 0.000966174 0.000000995 0.000489422 7 1 0.000085764 -0.000000699 0.000044728 8 1 0.000110774 -0.000001092 0.000063222 9 1 0.000040669 -0.000003097 0.000045132 10 1 0.000040738 0.000003053 0.000045064 11 1 0.000110516 0.000001069 0.000063073 12 1 0.000085621 0.000000722 0.000044640 13 6 -0.001464374 0.000000681 -0.000884224 14 8 -0.001434063 0.000013424 -0.000723818 15 6 -0.000379525 -0.000000240 0.000069166 16 6 -0.001464417 -0.000000418 -0.000884175 17 1 -0.000019156 -0.000000095 0.000106213 18 1 0.000057005 0.000000062 -0.000051297 19 8 -0.001434244 -0.000013511 -0.000723805 20 1 0.000069506 -0.000001392 0.000004105 21 1 0.000069515 0.000001389 0.000004009 22 1 -0.000145071 0.000001396 -0.000093378 23 1 -0.000145073 -0.000001357 -0.000093368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464417 RMS 0.000517961 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 = 0.005237071 at pt 36 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.47775 # 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 0.735136 0.729865 1.486393 2 6 0 1.413373 1.420859 0.558025 3 6 0 2.240953 0.772607 -0.512078 4 6 0 2.241762 -0.770579 -0.513124 5 6 0 1.414557 -1.421152 0.555859 6 6 0 0.735701 -0.732139 1.485247 7 1 0 0.150337 1.224486 2.258779 8 1 0 1.405260 2.509266 0.533735 9 1 0 1.899652 1.140484 -1.501449 10 1 0 1.901156 -1.137469 -1.503099 11 1 0 1.407301 -2.509525 0.529868 12 1 0 0.151204 -1.228421 2.256796 13 6 0 -0.988164 -0.671777 -1.290025 14 8 0 -1.857975 -1.167223 -0.305732 15 6 0 -2.428189 -0.000937 0.358091 16 6 0 -0.988745 0.673605 -1.289020 17 1 0 -3.511645 -0.001269 0.184946 18 1 0 -2.097046 -0.001585 1.404683 19 8 0 -1.858968 1.166831 -0.303973 20 1 0 3.287751 -1.131346 -0.408988 21 1 0 3.286595 1.134325 -0.407783 22 1 0 -0.498778 -1.448786 -1.833694 23 1 0 -0.500056 1.451850 -1.831546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.502638 1.500080 0.000000 4 C 2.918788 2.576042 1.543187 0.000000 5 C 2.440160 2.842012 2.576044 1.500079 0.000000 6 C 1.462004 2.440160 2.918793 2.502635 1.341397 7 H 1.087759 2.127531 3.500360 4.004721 3.390809 8 H 2.126710 1.088708 2.192736 3.543026 3.930491 9 H 3.232941 2.134599 1.109358 2.178530 3.321117 10 H 3.712627 3.321326 2.178525 1.109356 2.134611 11 H 3.443892 3.930490 3.543024 2.192736 1.088707 12 H 2.183891 3.390808 4.004726 3.500358 2.127532 13 C 3.555680 3.682635 3.621967 3.323516 3.121205 14 O 3.678978 4.259808 4.539464 4.124098 3.393565 15 C 3.437115 4.101107 4.812115 4.812463 4.101563 16 C 3.267697 3.120919 3.323309 3.622687 3.683401 17 H 4.501497 5.139791 5.846120 5.846438 5.140147 18 H 2.926252 3.881137 4.805370 4.805683 3.881627 19 O 3.182095 3.393493 4.124085 4.540186 4.260626 20 H 3.684077 3.310915 2.175190 1.111346 2.126917 21 H 3.203347 2.126934 1.111344 2.175186 3.311132 22 H 4.158370 4.196607 3.766614 3.116798 3.061303 23 H 3.613265 3.061409 3.116969 3.767624 4.197569 6 7 8 9 10 6 C 0.000000 7 H 2.183892 0.000000 8 H 3.443892 2.490235 0.000000 9 H 3.712392 4.148069 2.501991 0.000000 10 H 3.233077 4.774508 4.206338 2.277954 0.000000 11 H 2.126710 4.302549 5.018793 4.206094 2.501877 12 H 1.087760 2.452908 4.302546 4.774221 4.148182 13 C 3.267642 4.181627 4.378768 3.415914 2.934355 14 O 3.181832 4.041078 4.986981 4.568918 3.945331 15 C 3.437344 3.429734 4.585554 4.846745 4.847572 16 C 3.556175 3.766677 3.524676 2.933588 3.417213 17 H 4.501655 4.383306 5.531763 5.781839 5.782635 18 H 2.926543 2.698789 4.396485 5.071836 5.072578 19 O 3.679633 3.257044 3.627544 3.944853 4.570146 20 H 3.203194 4.744502 4.205538 2.877760 1.766285 21 H 3.684333 4.117620 2.513233 1.766283 2.877534 22 H 3.612878 4.931133 4.989615 3.545021 2.442518 23 H 4.159088 4.147947 3.216040 2.442234 3.546585 11 12 13 14 15 11 H 0.000000 12 H 2.490238 0.000000 13 C 3.525277 3.766690 0.000000 14 O 3.627951 3.256854 1.403877 0.000000 15 C 4.586229 3.430024 2.289100 1.458090 0.000000 16 C 4.379692 4.182104 1.345382 2.260767 2.289100 17 H 5.532300 4.383484 2.998846 2.082027 1.097204 18 H 4.397216 2.699232 2.990021 2.083599 1.097730 19 O 4.987925 4.041728 2.260769 2.334055 1.458089 20 H 2.513349 4.117494 4.389861 5.146887 5.876921 21 H 4.205779 4.744810 4.723761 5.636855 5.876575 22 H 3.216322 4.147668 1.067155 2.064307 3.259266 23 H 4.990669 4.931788 2.245281 3.321385 3.259264 16 17 18 19 20 16 C 0.000000 17 H 2.998843 0.000000 18 H 2.990025 1.867846 0.000000 19 O 1.403879 2.082029 2.083599 0.000000 20 H 4.724481 6.918210 5.793255 5.637497 0.000000 21 H 4.389461 6.917873 5.793006 5.146713 2.265671 22 H 2.245280 3.904815 3.890493 3.321388 4.058122 23 H 1.067154 3.904801 3.890506 2.064306 4.800422 21 22 23 21 H 0.000000 22 H 4.799451 0.000000 23 H 4.057912 2.900637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829943 0.8829791 0.8433475 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4161557523 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542148867740E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000892353 -0.000000946 0.000454916 2 6 0.000972345 0.000002811 0.000515177 3 6 0.000760704 0.000000307 0.000360041 4 6 0.000760651 -0.000000419 0.000360070 5 6 0.000970891 -0.000002791 0.000514310 6 6 0.000891499 0.000001126 0.000454386 7 1 0.000079830 -0.000000640 0.000041938 8 1 0.000095252 -0.000000728 0.000053270 9 1 0.000039576 -0.000002446 0.000039447 10 1 0.000039676 0.000002394 0.000039387 11 1 0.000095014 0.000000708 0.000053131 12 1 0.000079690 0.000000659 0.000041852 13 6 -0.001310348 0.000000551 -0.000781385 14 8 -0.001292363 0.000012774 -0.000644802 15 6 -0.000365691 -0.000000204 0.000036041 16 6 -0.001310384 -0.000000321 -0.000781333 17 1 -0.000016910 -0.000000080 0.000089418 18 1 0.000044667 0.000000055 -0.000048888 19 8 -0.001292500 -0.000012852 -0.000644771 20 1 0.000062804 -0.000001120 0.000006261 21 1 0.000062794 0.000001127 0.000006137 22 1 -0.000129774 0.000001342 -0.000082305 23 1 -0.000129776 -0.000001308 -0.000082297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310384 RMS 0.000464944 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 = 0.005422450 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.73565 # 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 0.744303 0.729860 1.491050 2 6 0 1.423170 1.420866 0.563203 3 6 0 2.248676 0.772597 -0.508421 4 6 0 2.249485 -0.770571 -0.509465 5 6 0 1.424338 -1.421158 0.561029 6 6 0 0.744858 -0.732132 1.489898 7 1 0 0.160151 1.224409 2.263970 8 1 0 1.416574 2.509317 0.540006 9 1 0 1.904400 1.140241 -1.496910 10 1 0 1.905920 -1.137232 -1.498564 11 1 0 1.418585 -2.509575 0.536122 12 1 0 0.161000 -1.228341 2.261976 13 6 0 -1.001408 -0.671775 -1.297942 14 8 0 -1.867778 -1.167207 -0.310665 15 6 0 -2.432039 -0.000939 0.358328 16 6 0 -1.001989 0.673607 -1.296937 17 1 0 -3.516962 -0.001280 0.195029 18 1 0 -2.091191 -0.001581 1.401882 19 8 0 -1.868772 1.166815 -0.308906 20 1 0 3.295629 -1.131537 -0.408080 21 1 0 3.294473 1.134518 -0.406892 22 1 0 -0.514186 -1.448715 -1.843657 23 1 0 -0.515464 1.451783 -1.841508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.502568 1.500030 0.000000 4 C 2.918720 2.576006 1.543169 0.000000 5 C 2.440136 2.842025 2.576008 1.500029 0.000000 6 C 1.461992 2.440137 2.918725 2.502565 1.341361 7 H 1.087758 2.127538 3.500318 4.004648 3.390753 8 H 2.126711 1.088718 2.192666 3.542992 3.930539 9 H 3.231431 2.134104 1.109414 2.178379 3.320593 10 H 3.711224 3.320813 2.178374 1.109412 2.134118 11 H 3.443906 3.930537 3.542990 2.192666 1.088718 12 H 2.183832 3.390752 4.004653 3.500316 2.127539 13 C 3.576390 3.704266 3.643159 3.346605 3.146680 14 O 3.697026 4.276926 4.554903 4.141098 3.415020 15 C 3.450547 4.114138 4.822728 4.823076 4.114578 16 C 3.290224 3.146413 3.346398 3.643878 3.705015 17 H 4.513603 5.153925 5.859719 5.860037 5.154265 18 H 2.929672 3.882971 4.804482 4.804796 3.883449 19 O 3.202956 3.414966 4.141085 4.555626 4.277728 20 H 3.685208 3.311231 2.175295 1.111302 2.127153 21 H 3.204575 2.127171 1.111299 2.175290 3.311458 22 H 4.177350 4.216730 3.788204 3.142900 3.088874 23 H 3.635124 3.088995 3.143069 3.789214 4.217678 6 7 8 9 10 6 C 0.000000 7 H 2.183833 0.000000 8 H 3.443906 2.490309 0.000000 9 H 3.710976 4.146530 2.502272 0.000000 10 H 3.231575 4.773021 4.206251 2.277474 0.000000 11 H 2.126712 4.302530 5.018894 4.205995 2.502153 12 H 1.087759 2.452752 4.302527 4.772720 4.146651 13 C 3.290159 4.199042 4.398186 3.430265 2.951179 14 O 3.202684 4.057224 5.002742 4.578299 3.956362 15 C 3.450764 3.442731 4.598501 4.852721 4.853566 16 C 3.576874 3.786029 3.548752 2.950396 3.431578 17 H 4.513750 4.393630 5.546339 5.792831 5.793642 18 H 2.929954 2.704586 4.399074 5.066705 5.067464 19 O 3.697669 3.277122 3.649172 3.955867 4.579544 20 H 3.204415 4.745688 4.205417 2.877854 1.766488 21 H 3.685476 4.118927 2.512606 1.766487 2.877617 22 H 3.634732 4.947012 5.007564 3.559843 2.464350 23 H 4.178058 4.166906 3.243880 2.464051 3.561420 11 12 13 14 15 11 H 0.000000 12 H 2.490312 0.000000 13 C 3.549319 3.786024 0.000000 14 O 3.649545 3.276912 1.403840 0.000000 15 C 4.599149 3.442999 2.289095 1.458123 0.000000 16 C 4.399083 4.199501 1.345383 2.260734 2.289095 17 H 5.546847 4.393786 3.001089 2.082047 1.097144 18 H 4.399785 2.705008 2.987614 2.083606 1.097808 19 O 5.003662 4.057854 2.260736 2.334023 1.458123 20 H 2.512728 4.118794 4.412229 5.164449 5.888277 21 H 4.205669 4.746010 4.744604 5.652967 5.887934 22 H 3.244129 4.166613 1.067158 2.064346 3.259288 23 H 5.008596 4.947651 2.245241 3.321347 3.259286 16 17 18 19 20 16 C 0.000000 17 H 3.001086 0.000000 18 H 2.987618 1.867971 0.000000 19 O 1.403842 2.082049 2.083606 0.000000 20 H 4.745327 6.931999 5.794013 5.653609 0.000000 21 H 4.411826 6.931666 5.793769 5.164275 2.266056 22 H 2.245240 3.907425 3.887759 3.321350 4.083647 23 H 1.067157 3.907411 3.887771 2.064345 4.822104 21 22 23 21 H 0.000000 22 H 4.821127 0.000000 23 H 4.083430 2.900499 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7794837 0.8750594 0.8368992 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8864856206 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544887164822E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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=6.83D-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 0.000817218 -0.000000952 0.000418345 2 6 0.000861891 0.000002072 0.000451185 3 6 0.000683359 0.000000290 0.000320542 4 6 0.000683451 -0.000000383 0.000320679 5 6 0.000860554 -0.000002057 0.000450391 6 6 0.000816392 0.000001102 0.000417823 7 1 0.000073583 -0.000000580 0.000038823 8 1 0.000082570 -0.000000508 0.000045379 9 1 0.000037450 -0.000001964 0.000034589 10 1 0.000037580 0.000001902 0.000034534 11 1 0.000082347 0.000000491 0.000045246 12 1 0.000073444 0.000000596 0.000038737 13 6 -0.001170867 0.000000428 -0.000690237 14 8 -0.001158142 0.000011887 -0.000571013 15 6 -0.000350887 -0.000000169 0.000008491 16 6 -0.001170904 -0.000000226 -0.000690193 17 1 -0.000015370 -0.000000066 0.000074247 18 1 0.000033736 0.000000047 -0.000045768 19 8 -0.001158252 -0.000011957 -0.000570968 20 1 0.000056436 -0.000000890 0.000007149 21 1 0.000056407 0.000000910 0.000006998 22 1 -0.000115998 0.000001289 -0.000072494 23 1 -0.000116001 -0.000001260 -0.000072486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170904 RMS 0.000416266 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 = 0.005537836 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.99355 # 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 0.753666 0.729855 1.495820 2 6 0 1.432892 1.420868 0.568288 3 6 0 2.256425 0.772589 -0.504785 4 6 0 2.257236 -0.770563 -0.505827 5 6 0 1.434045 -1.421160 0.566104 6 6 0 0.754212 -0.732125 1.494662 7 1 0 0.170228 1.224331 2.269324 8 1 0 1.427586 2.509355 0.546015 9 1 0 1.909371 1.140020 -1.492440 10 1 0 1.910913 -1.137020 -1.494098 11 1 0 1.429566 -2.509614 0.542112 12 1 0 0.171058 -1.228261 2.267318 13 6 0 -1.014638 -0.671775 -1.305770 14 8 0 -1.877585 -1.167191 -0.315541 15 6 0 -2.436166 -0.000941 0.358302 16 6 0 -1.015219 0.673609 -1.304764 17 1 0 -3.522396 -0.001290 0.204340 18 1 0 -2.086138 -0.001577 1.398889 19 8 0 -1.878580 1.166798 -0.313781 20 1 0 3.303521 -1.131710 -0.407003 21 1 0 3.302363 1.134696 -0.405838 22 1 0 -0.529571 -1.448646 -1.853509 23 1 0 -0.530850 1.451719 -1.851359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.502505 1.499985 0.000000 4 C 2.918659 2.575973 1.543152 0.000000 5 C 2.440113 2.842029 2.575974 1.499985 0.000000 6 C 1.461980 2.440114 2.918663 2.502502 1.341329 7 H 1.087757 2.127551 3.500281 4.004581 3.390696 8 H 2.126716 1.088728 2.192604 3.542958 3.930571 9 H 3.230107 2.133660 1.109466 2.178244 3.320117 10 H 3.709994 3.320351 2.178239 1.109464 2.133675 11 H 3.443916 3.930570 3.542956 2.192604 1.088727 12 H 2.183771 3.390695 4.004585 3.500280 2.127552 13 C 3.597273 3.725809 3.664371 3.369693 3.171993 14 O 3.715278 4.294003 4.570404 4.158157 3.436378 15 C 3.464540 4.127378 4.833599 4.833949 4.127801 16 C 3.312913 3.171745 3.369483 3.665092 3.726540 17 H 4.526279 5.168160 5.873374 5.873693 5.168483 18 H 2.934089 3.885463 4.804286 4.804601 3.885929 19 O 3.224019 3.436342 4.158143 4.571130 4.294789 20 H 3.686180 3.311509 2.175390 1.111263 2.127359 21 H 3.205630 2.127378 1.111260 2.175385 3.311749 22 H 4.196495 4.236800 3.809818 3.168965 3.116259 23 H 3.657141 3.116396 3.169129 3.810829 4.237732 6 7 8 9 10 6 C 0.000000 7 H 2.183772 0.000000 8 H 3.443916 2.490387 0.000000 9 H 3.709730 4.145190 2.502497 0.000000 10 H 3.230261 4.771720 4.206152 2.277041 0.000000 11 H 2.126716 4.302504 5.018970 4.205882 2.502372 12 H 1.087757 2.452593 4.302501 4.771401 4.145319 13 C 3.312838 4.216684 4.417369 3.444891 2.968294 14 O 3.223736 4.073628 5.018308 4.587957 3.967698 15 C 3.464745 3.456384 4.611442 4.859087 4.859955 16 C 3.597744 3.805613 3.572484 2.967488 3.446226 17 H 4.526415 4.404746 5.560791 5.803942 5.804777 18 H 2.934359 2.711401 4.402094 5.062324 5.063105 19 O 3.715908 3.297478 3.670482 3.967181 4.589225 20 H 3.205460 4.746702 4.205321 2.877948 1.766681 21 H 3.686461 4.120049 2.512071 1.766680 2.877696 22 H 3.656741 4.963092 5.025331 3.574913 2.486413 23 H 4.197192 4.186078 3.271310 2.486093 3.576508 11 12 13 14 15 11 H 0.000000 12 H 2.490390 0.000000 13 C 3.573017 3.805589 0.000000 14 O 3.670820 3.297245 1.403805 0.000000 15 C 4.612061 3.456627 2.289082 1.458154 0.000000 16 C 4.418239 4.217123 1.345384 2.260704 2.289082 17 H 5.561269 4.404877 3.003138 2.082068 1.097088 18 H 4.402783 2.711800 2.985375 2.083607 1.097880 19 O 5.019202 4.074235 2.260706 2.333990 1.458154 20 H 2.512200 4.119908 4.434616 5.182035 5.899859 21 H 4.205588 4.747041 4.765471 5.669100 5.899517 22 H 3.271525 4.185769 1.067163 2.064390 3.259304 23 H 5.026340 4.963714 2.245205 3.321313 3.259302 16 17 18 19 20 16 C 0.000000 17 H 3.003136 0.000000 18 H 2.985379 1.868096 0.000000 19 O 1.403808 2.082069 2.083607 0.000000 20 H 4.766200 6.945843 5.795419 5.669744 0.000000 21 H 4.434206 6.945511 5.795180 5.181860 2.266406 22 H 2.245204 3.909807 3.885230 3.321316 4.109188 23 H 1.067162 3.909793 3.885242 2.064389 4.843828 21 22 23 21 H 0.000000 22 H 4.842843 0.000000 23 H 4.108960 2.900366 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760634 0.8671925 0.8304523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3582438566 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000419 0.000000 0.000241 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547333931210E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-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= 42 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 0.000743281 -0.000000878 0.000381475 2 6 0.000764708 0.000001573 0.000396306 3 6 0.000611212 0.000000320 0.000284066 4 6 0.000611449 -0.000000397 0.000284307 5 6 0.000763461 -0.000001563 0.000395566 6 6 0.000742480 0.000001001 0.000380962 7 1 0.000067246 -0.000000519 0.000035551 8 1 0.000072025 -0.000000380 0.000039010 9 1 0.000034741 -0.000001606 0.000030406 10 1 0.000034901 0.000001533 0.000030353 11 1 0.000071815 0.000000365 0.000038883 12 1 0.000067105 0.000000531 0.000035465 13 6 -0.001044265 0.000000314 -0.000609103 14 8 -0.001032524 0.000010851 -0.000503126 15 6 -0.000334542 -0.000000141 -0.000013450 16 6 -0.001044297 -0.000000136 -0.000609063 17 1 -0.000014283 -0.000000055 0.000060878 18 1 0.000024361 0.000000041 -0.000042205 19 8 -0.001032616 -0.000010911 -0.000503077 20 1 0.000050453 -0.000000695 0.000007247 21 1 0.000050405 0.000000728 0.000007067 22 1 -0.000103555 0.000001243 -0.000063763 23 1 -0.000103559 -0.000001217 -0.000063757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044297 RMS 0.000371616 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 = 0.005593525 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.25145 # 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 0.763193 0.729849 1.500682 2 6 0 1.442571 1.420867 0.573304 3 6 0 2.264189 0.772581 -0.501175 4 6 0 2.265005 -0.770557 -0.502214 5 6 0 1.443708 -1.421159 0.571110 6 6 0 0.763728 -0.732118 1.499517 7 1 0 0.180522 1.224252 2.274808 8 1 0 1.438387 2.509384 0.551834 9 1 0 1.914495 1.139817 -1.488028 10 1 0 1.916068 -1.136828 -1.489690 11 1 0 1.440335 -2.509643 0.547911 12 1 0 0.181329 -1.228179 2.272786 13 6 0 -1.027859 -0.671776 -1.313520 14 8 0 -1.887377 -1.167174 -0.320350 15 6 0 -2.440570 -0.000943 0.358017 16 6 0 -1.028440 0.673612 -1.312514 17 1 0 -3.527960 -0.001299 0.212863 18 1 0 -2.081909 -0.001572 1.395732 19 8 0 -1.888373 1.166781 -0.318590 20 1 0 3.311422 -1.131866 -0.405823 21 1 0 3.310259 1.134860 -0.404689 22 1 0 -0.544946 -1.448580 -1.863267 23 1 0 -0.546226 1.451656 -1.861116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.502448 1.499945 0.000000 4 C 2.918604 2.575941 1.543138 0.000000 5 C 2.440091 2.842027 2.575942 1.499945 0.000000 6 C 1.461968 2.440091 2.918608 2.502446 1.341302 7 H 1.087755 2.127568 3.500251 4.004520 3.390638 8 H 2.126722 1.088737 2.192547 3.542926 3.930594 9 H 3.228925 2.133258 1.109516 2.178122 3.319682 10 H 3.708898 3.319932 2.178117 1.109514 2.133275 11 H 3.443923 3.930593 3.542924 2.192547 1.088737 12 H 2.183709 3.390637 4.004524 3.500250 2.127568 13 C 3.618308 3.747303 3.685600 3.392775 3.197194 14 O 3.733681 4.311047 4.585940 4.175242 3.457649 15 C 3.479056 4.140855 4.844719 4.845073 4.141260 16 C 3.335743 3.196967 3.392561 3.686324 3.748016 17 H 4.539499 5.182534 5.887082 5.887405 5.182840 18 H 2.939489 3.888661 4.804804 4.805122 3.889114 19 O 3.245221 3.457633 4.175225 4.586669 4.311817 20 H 3.687033 3.311758 2.175479 1.111227 2.127543 21 H 3.206559 2.127564 1.111224 2.175473 3.312013 22 H 4.215795 4.256856 3.831460 3.194996 3.143515 23 H 3.679302 3.143670 3.195155 3.832475 4.257773 6 7 8 9 10 6 C 0.000000 7 H 2.183710 0.000000 8 H 3.443923 2.490468 0.000000 9 H 3.708616 4.143999 2.502684 0.000000 10 H 3.229092 4.770562 4.206051 2.276647 0.000000 11 H 2.126722 4.302473 5.019030 4.205762 2.502550 12 H 1.087755 2.452432 4.302471 4.770220 4.144139 13 C 3.335656 4.234525 4.436406 3.459735 2.985634 14 O 3.244926 4.090228 5.033735 4.597816 3.979254 15 C 3.479247 3.470635 4.624458 4.865779 4.866677 16 C 3.618765 3.825398 3.595983 2.984799 3.461100 17 H 4.539622 4.416609 5.575217 5.815110 5.815974 18 H 2.939748 2.719193 4.405628 5.058665 5.059475 19 O 3.734296 3.318032 3.691552 3.978708 4.599115 20 H 3.206378 4.747590 4.205243 2.878041 1.766863 21 H 3.687334 4.121038 2.511604 1.766863 2.877771 22 H 3.678894 4.979357 5.042995 3.590189 2.508652 23 H 4.216480 4.205442 3.298455 2.508303 3.591810 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 C 3.596479 3.825352 0.000000 14 O 3.691852 3.317773 1.403773 0.000000 15 C 4.625047 3.470850 2.289062 1.458183 0.000000 16 C 4.437245 4.234941 1.345388 2.260675 2.289063 17 H 5.575662 4.416712 3.004978 2.082089 1.097036 18 H 4.406294 2.719565 2.983328 2.083604 1.097948 19 O 5.034602 4.090810 2.260677 2.333956 1.458183 20 H 2.511741 4.120886 4.457012 5.199621 5.911670 21 H 4.205529 4.747951 4.786353 5.685235 5.911328 22 H 3.298632 4.205115 1.067170 2.064438 3.259317 23 H 5.043980 4.979960 2.245171 3.321283 3.259315 16 17 18 19 20 16 C 0.000000 17 H 3.004976 0.000000 18 H 2.983332 1.868220 0.000000 19 O 1.403775 2.082090 2.083604 0.000000 20 H 4.787091 6.959749 5.797515 5.685882 0.000000 21 H 4.456591 6.959416 5.797282 5.199443 2.266727 22 H 2.245171 3.911945 3.882932 3.321285 4.134734 23 H 1.067169 3.911932 3.882945 2.064437 4.865585 21 22 23 21 H 0.000000 22 H 4.864588 0.000000 23 H 4.134491 2.900237 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727302 0.8593830 0.8240124 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8316927544 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549514333625E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-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 0.000671777 -0.000000767 0.000345251 2 6 0.000678220 0.000001227 0.000348511 3 6 0.000544464 0.000000373 0.000250738 4 6 0.000544842 -0.000000434 0.000251083 5 6 0.000677050 -0.000001219 0.000347813 6 6 0.000670984 0.000000865 0.000344738 7 1 0.000060993 -0.000000460 0.000032258 8 1 0.000063068 -0.000000309 0.000033748 9 1 0.000031783 -0.000001338 0.000026767 10 1 0.000031976 0.000001252 0.000026717 11 1 0.000062868 0.000000293 0.000033626 12 1 0.000060852 0.000000469 0.000032169 13 6 -0.000929157 0.000000209 -0.000536610 14 8 -0.000916167 0.000009763 -0.000441436 15 6 -0.000316389 -0.000000122 -0.000030017 16 6 -0.000929189 -0.000000052 -0.000536583 17 1 -0.000013426 -0.000000045 0.000049369 18 1 0.000016574 0.000000035 -0.000038439 19 8 -0.000916253 -0.000009808 -0.000441388 20 1 0.000044887 -0.000000531 0.000006910 21 1 0.000044818 0.000000577 0.000006700 22 1 -0.000092286 0.000001203 -0.000055963 23 1 -0.000092290 -0.000001181 -0.000055959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929189 RMS 0.000330719 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 = 0.005607649 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.50935 # 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 0.772855 0.729844 1.505616 2 6 0 1.452226 1.420865 0.578269 3 6 0 2.271961 0.772574 -0.497595 4 6 0 2.272783 -0.770551 -0.498627 5 6 0 1.453346 -1.421157 0.576065 6 6 0 0.773378 -0.732111 1.504443 7 1 0 0.190991 1.224172 2.280393 8 1 0 1.449043 2.509408 0.557512 9 1 0 1.919727 1.139629 -1.483664 10 1 0 1.921339 -1.136655 -1.485329 11 1 0 1.450955 -2.509667 0.553567 12 1 0 0.191773 -1.228098 2.278355 13 6 0 -1.041076 -0.671776 -1.321203 14 8 0 -1.897139 -1.167158 -0.325088 15 6 0 -2.445242 -0.000945 0.357488 16 6 0 -1.041659 0.673615 -1.320196 17 1 0 -3.533659 -0.001308 0.220609 18 1 0 -2.078492 -0.001569 1.392438 19 8 0 -1.898136 1.166764 -0.323327 20 1 0 3.319327 -1.132009 -0.404579 21 1 0 3.318156 1.135015 -0.403486 22 1 0 -0.560320 -1.448516 -1.872944 23 1 0 -0.561601 1.451597 -1.870792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.502398 1.499910 0.000000 4 C 2.918554 2.575912 1.543125 0.000000 5 C 2.440069 2.842023 2.575913 1.499909 0.000000 6 C 1.461955 2.440069 2.918558 2.502395 1.341278 7 H 1.087753 2.127587 3.500227 4.004464 3.390581 8 H 2.126729 1.088745 2.192496 3.542895 3.930611 9 H 3.227853 2.132890 1.109564 2.178012 3.319280 10 H 3.707909 3.319550 2.178006 1.109561 2.132909 11 H 3.443929 3.930609 3.542893 2.192496 1.088745 12 H 2.183647 3.390580 4.004468 3.500226 2.127588 13 C 3.639477 3.768779 3.706844 3.415853 3.222319 14 O 3.752193 4.328066 4.601489 4.192334 3.478842 15 C 3.494052 4.154581 4.856078 4.856438 4.154969 16 C 3.358695 3.222113 3.415631 3.707575 3.769472 17 H 4.553228 5.197071 5.900841 5.901170 5.197359 18 H 2.945836 3.892577 4.806033 4.806356 3.893016 19 O 3.266515 3.478846 4.192310 4.602226 4.328819 20 H 3.687799 3.311981 2.175560 1.111194 2.127711 21 H 3.207396 2.127733 1.111190 2.175554 3.312257 22 H 4.235241 4.276930 3.853133 3.221002 3.170684 23 H 3.701598 3.170858 3.221151 3.854155 4.277830 6 7 8 9 10 6 C 0.000000 7 H 2.183648 0.000000 8 H 3.443929 2.490550 0.000000 9 H 3.707602 4.142922 2.502846 0.000000 10 H 3.228035 4.769515 4.205953 2.276286 0.000000 11 H 2.126730 4.302440 5.019076 4.205641 2.502702 12 H 1.087753 2.452271 4.302438 4.769145 4.143076 13 C 3.358595 4.252541 4.455356 3.474758 3.003158 14 O 3.266207 4.106979 5.049064 4.607823 3.990973 15 C 3.494228 3.485427 4.637600 4.872751 4.873689 16 C 3.639919 3.845359 3.619325 3.002282 3.476162 17 H 4.553337 4.429169 5.589679 5.826294 5.827199 18 H 2.946082 2.727904 4.409717 5.055695 5.056542 19 O 3.752793 3.338728 3.712435 3.990388 4.609163 20 H 3.207201 4.748384 4.205175 2.878132 1.767035 21 H 3.688122 4.121931 2.511186 1.767034 2.877840 22 H 3.701179 4.995792 5.060614 3.605644 2.531034 23 H 4.235913 4.224980 3.325404 2.530648 3.607302 11 12 13 14 15 11 H 0.000000 12 H 2.490552 0.000000 13 C 3.619782 3.845286 0.000000 14 O 3.712694 3.338439 1.403742 0.000000 15 C 4.638155 3.485610 2.289039 1.458211 0.000000 16 C 4.456163 4.252932 1.345392 2.260648 2.289039 17 H 5.590090 4.429241 3.006606 2.082112 1.096990 18 H 4.410358 2.728246 2.981486 2.083598 1.098011 19 O 5.049901 4.107533 2.260650 2.333923 1.458211 20 H 2.511334 4.121767 4.479412 5.217190 5.923707 21 H 4.205484 4.748772 4.807245 5.701354 5.923364 22 H 3.325541 4.224631 1.067178 2.064487 3.259328 23 H 5.061572 4.996374 2.245141 3.321256 3.259327 16 17 18 19 20 16 C 0.000000 17 H 3.006604 0.000000 18 H 2.981489 1.868340 0.000000 19 O 1.403744 2.082113 2.083598 0.000000 20 H 4.807996 6.973719 5.800312 5.702006 0.000000 21 H 4.478976 6.973384 5.800084 5.217004 2.267024 22 H 2.245141 3.913837 3.880879 3.321258 4.160280 23 H 1.067177 3.913824 3.880891 2.064486 4.887372 21 22 23 21 H 0.000000 22 H 4.886359 0.000000 23 H 4.160015 2.900114 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694816 0.8516353 0.8175848 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3070858515 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551451493301E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.58D-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 0.000603545 -0.000000642 0.000310338 2 6 0.000600522 0.000000974 0.000306305 3 6 0.000483130 0.000000431 0.000220554 4 6 0.000483661 -0.000000477 0.000221007 5 6 0.000599409 -0.000000973 0.000305642 6 6 0.000602753 0.000000719 0.000309814 7 1 0.000054949 -0.000000399 0.000029034 8 1 0.000055304 -0.000000269 0.000029290 9 1 0.000028801 -0.000001135 0.000023573 10 1 0.000029029 0.000001033 0.000023522 11 1 0.000055107 0.000000254 0.000029169 12 1 0.000054798 0.000000405 0.000028940 13 6 -0.000824400 0.000000124 -0.000471672 14 8 -0.000809327 0.000008699 -0.000385906 15 6 -0.000296419 -0.000000095 -0.000041668 16 6 -0.000824438 0.000000020 -0.000471648 17 1 -0.000012626 -0.000000038 0.000039672 18 1 0.000010318 0.000000030 -0.000034672 19 8 -0.000809412 -0.000008740 -0.000385867 20 1 0.000039755 -0.000000390 0.000006380 21 1 0.000039661 0.000000450 0.000006139 22 1 -0.000082057 0.000001169 -0.000048975 23 1 -0.000082062 -0.000001150 -0.000048971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824438 RMS 0.000293324 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 = 0.005604388 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.76725 # 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 0.782631 0.729838 1.510608 2 6 0 1.461868 1.420861 0.583195 3 6 0 2.279736 0.772567 -0.494043 4 6 0 2.280569 -0.770546 -0.495066 5 6 0 1.462970 -1.421153 0.580978 6 6 0 0.783140 -0.732105 1.509426 7 1 0 0.201606 1.224093 2.286059 8 1 0 1.459592 2.509426 0.563083 9 1 0 1.925039 1.139453 -1.479343 10 1 0 1.926705 -1.136500 -1.481009 11 1 0 1.461465 -2.509685 0.559112 12 1 0 0.202357 -1.228016 2.283999 13 6 0 -1.054294 -0.671778 -1.328826 14 8 0 -1.906863 -1.167142 -0.329753 15 6 0 -2.450167 -0.000946 0.356733 16 6 0 -1.054877 0.673619 -1.327819 17 1 0 -3.539492 -0.001316 0.227618 18 1 0 -2.075850 -0.001565 1.389031 19 8 0 -1.907861 1.166749 -0.327992 20 1 0 3.327236 -1.132139 -0.403293 21 1 0 3.326051 1.135161 -0.402253 22 1 0 -0.575700 -1.448456 -1.882549 23 1 0 -0.576983 1.451541 -1.880396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.502354 1.499878 0.000000 4 C 2.918510 2.575885 1.543114 0.000000 5 C 2.440048 2.842015 2.575886 1.499877 0.000000 6 C 1.461943 2.440048 2.918514 2.502351 1.341257 7 H 1.087750 2.127610 3.500209 4.004413 3.390525 8 H 2.126738 1.088753 2.192448 3.542866 3.930622 9 H 3.226870 2.132552 1.109609 2.177912 3.318906 10 H 3.707006 3.319202 2.177905 1.109606 2.132574 11 H 3.443933 3.930620 3.542864 2.192448 1.088753 12 H 2.183585 3.390524 4.004417 3.500207 2.127610 13 C 3.660766 3.790255 3.728104 3.438928 3.247389 14 O 3.770788 4.345065 4.617043 4.209419 3.499961 15 C 3.509481 4.168554 4.867662 4.868030 4.168922 16 C 3.381754 3.247207 3.438695 3.728846 3.790927 17 H 4.567427 5.211778 5.914652 5.914990 5.212046 18 H 2.953073 3.897193 4.807949 4.808278 3.897617 19 O 3.287870 3.499987 4.209386 4.617789 4.345799 20 H 3.688494 3.312184 2.175637 1.111163 2.127865 21 H 3.208163 2.127889 1.111159 2.175630 3.312485 22 H 4.254825 4.297040 3.874843 3.246990 3.197794 23 H 3.724018 3.197989 3.247126 3.875876 4.297923 6 7 8 9 10 6 C 0.000000 7 H 2.183586 0.000000 8 H 3.443933 2.490634 0.000000 9 H 3.706670 4.141936 2.502992 0.000000 10 H 3.227070 4.768560 4.205863 2.275954 0.000000 11 H 2.126738 4.302405 5.019113 4.205522 2.502835 12 H 1.087750 2.452110 4.302403 4.768154 4.142106 13 C 3.381639 4.270714 4.474260 3.489934 3.020842 14 O 3.287546 4.123848 5.064320 4.617945 4.002821 15 C 3.509640 3.500703 4.650889 4.879971 4.880962 16 C 3.661192 3.865473 3.642562 3.019911 3.491394 17 H 4.567519 4.442366 5.604213 5.837480 5.838438 18 H 2.953304 2.737463 4.414365 5.053375 5.054270 19 O 3.771371 3.359524 3.733168 4.002185 4.619340 20 H 3.207950 4.749105 4.205112 2.878223 1.767195 21 H 3.688847 4.122752 2.510806 1.767195 2.877903 22 H 3.723587 5.012385 5.078223 3.621263 2.553543 23 H 4.255483 4.244676 3.352215 2.553107 3.622971 11 12 13 14 15 11 H 0.000000 12 H 2.490635 0.000000 13 C 3.642974 3.865369 0.000000 14 O 3.733382 3.359199 1.403712 0.000000 15 C 4.651408 3.500849 2.289014 1.458237 0.000000 16 C 4.475032 4.271075 1.345397 2.260623 2.289014 17 H 5.604585 4.442401 3.008030 2.082136 1.096950 18 H 4.414978 2.737769 2.979850 2.083589 1.098068 19 O 5.065124 4.124369 2.260625 2.333892 1.458237 20 H 2.510967 4.122572 4.501816 5.234733 5.935960 21 H 4.205450 4.749528 4.828146 5.717452 5.935613 22 H 3.352306 4.244300 1.067188 2.064536 3.259339 23 H 5.079152 5.012942 2.245115 3.321232 3.259338 16 17 18 19 20 16 C 0.000000 17 H 3.008028 0.000000 18 H 2.979854 1.868456 0.000000 19 O 1.403714 2.082137 2.083589 0.000000 20 H 4.828915 6.987758 5.803788 5.718111 0.000000 21 H 4.501359 6.987417 5.803566 5.234535 2.267300 22 H 2.245114 3.915493 3.879069 3.321234 4.185828 23 H 1.067187 3.915479 3.879081 2.064535 4.909191 21 22 23 21 H 0.000000 22 H 4.908158 0.000000 23 H 4.185532 2.899998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663151 0.8439530 0.8111744 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7846696551 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553166720026E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-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 0.000539117 -0.000000518 0.000277159 2 6 0.000530237 0.000000784 0.000268650 3 6 0.000427090 0.000000486 0.000193400 4 6 0.000427782 -0.000000517 0.000193967 5 6 0.000529152 -0.000000790 0.000268005 6 6 0.000538310 0.000000576 0.000276615 7 1 0.000049186 -0.000000342 0.000025936 8 1 0.000048456 -0.000000245 0.000025432 9 1 0.000025933 -0.000000978 0.000020746 10 1 0.000026200 0.000000858 0.000020690 11 1 0.000048263 0.000000229 0.000025311 12 1 0.000049028 0.000000345 0.000025839 13 6 -0.000729066 0.000000051 -0.000413397 14 8 -0.000711886 0.000007728 -0.000336260 15 6 -0.000274870 -0.000000078 -0.000049020 16 6 -0.000729111 0.000000083 -0.000413382 17 1 -0.000011768 -0.000000032 0.000031661 18 1 0.000005460 0.000000026 -0.000031052 19 8 -0.000711977 -0.000007758 -0.000336233 20 1 0.000035059 -0.000000270 0.000005808 21 1 0.000034936 0.000000345 0.000005527 22 1 -0.000072762 0.000001142 -0.000042702 23 1 -0.000072770 -0.000001126 -0.000042701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729111 RMS 0.000259190 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 = 0.005609671 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.02515 # 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 0.792501 0.729833 1.515645 2 6 0 1.471502 1.420856 0.588086 3 6 0 2.287517 0.772561 -0.490516 4 6 0 2.288365 -0.770542 -0.491527 5 6 0 1.472583 -1.421149 0.585856 6 6 0 0.792995 -0.732098 1.514453 7 1 0 0.212341 1.224013 2.291785 8 1 0 1.470059 2.509441 0.568563 9 1 0 1.930422 1.139287 -1.475058 10 1 0 1.932159 -1.136360 -1.476725 11 1 0 1.471888 -2.509701 0.564563 12 1 0 0.213055 -1.227936 2.289701 13 6 0 -1.067516 -0.671779 -1.336396 14 8 0 -1.916547 -1.167129 -0.334348 15 6 0 -2.455324 -0.000948 0.355774 16 6 0 -1.068100 0.673623 -1.335389 17 1 0 -3.545452 -0.001324 0.233948 18 1 0 -2.073924 -0.001561 1.385532 19 8 0 -1.917546 1.166735 -0.332586 20 1 0 3.335151 -1.132256 -0.401968 21 1 0 3.333947 1.135301 -0.400998 22 1 0 -0.591091 -1.448399 -1.892090 23 1 0 -0.592377 1.451489 -1.889938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.502315 1.499849 0.000000 4 C 2.918471 2.575860 1.543104 0.000000 5 C 2.440029 2.842007 2.575861 1.499849 0.000000 6 C 1.461932 2.440029 2.918475 2.502312 1.341239 7 H 1.087747 2.127634 3.500195 4.004367 3.390470 8 H 2.126747 1.088760 2.192404 3.542838 3.930629 9 H 3.225961 2.132241 1.109653 2.177821 3.318557 10 H 3.706181 3.318886 2.177813 1.109649 2.132266 11 H 3.443937 3.930627 3.542836 2.192404 1.088760 12 H 2.183524 3.390469 4.004371 3.500193 2.127634 13 C 3.682163 3.811741 3.749384 3.462008 3.272417 14 O 3.789443 4.362044 4.632595 4.226496 3.521009 15 C 3.525295 4.182757 4.879453 4.879834 4.183105 16 C 3.404907 3.272261 3.461757 3.750143 3.812391 17 H 4.582050 5.226647 5.928514 5.928865 5.226894 18 H 2.961125 3.902466 4.810509 4.810847 3.902874 19 O 3.309260 3.521060 4.226449 4.633357 4.362758 20 H 3.689130 3.312367 2.175708 1.111133 2.128007 21 H 3.208874 2.128034 1.111129 2.175700 3.312701 22 H 4.274539 4.317197 3.896596 3.272970 3.224859 23 H 3.746554 3.225079 3.273089 3.897646 4.318063 6 7 8 9 10 6 C 0.000000 7 H 2.183524 0.000000 8 H 3.443937 2.490717 0.000000 9 H 3.705806 4.141025 2.503127 0.000000 10 H 3.226185 4.767684 4.205782 2.275648 0.000000 11 H 2.126748 4.302369 5.019143 4.205404 2.502953 12 H 1.087747 2.451950 4.302367 4.767232 4.141216 13 C 3.404773 4.289029 4.493141 3.505256 3.038680 14 O 3.308917 4.140809 5.079519 4.628168 4.014786 15 C 3.525435 3.516405 4.664328 4.887417 4.888478 16 C 3.682570 3.885724 3.665721 3.037677 3.506788 17 H 4.582122 4.456137 5.618831 5.848666 5.849695 18 H 2.961339 2.747788 4.419546 5.051663 5.052622 19 O 3.790007 3.380388 3.753771 4.014082 4.629635 20 H 3.208637 4.749764 4.205051 2.878314 1.767344 21 H 3.689521 4.123515 2.510456 1.767344 2.877958 22 H 3.746107 5.029126 5.095846 3.637040 2.576176 23 H 4.275182 4.264519 3.378925 2.575676 3.638816 11 12 13 14 15 11 H 0.000000 12 H 2.490719 0.000000 13 C 3.666084 3.885582 0.000000 14 O 3.753935 3.380019 1.403683 0.000000 15 C 4.664807 3.516506 2.288988 1.458262 0.000000 16 C 4.493874 4.289354 1.345403 2.260600 2.288988 17 H 5.619160 4.456127 3.009263 2.082161 1.096915 18 H 4.420128 2.748052 2.978413 2.083579 1.098120 19 O 5.080287 4.141291 2.260602 2.333864 1.458261 20 H 2.510635 4.123314 4.524231 5.252248 5.948414 21 H 4.205426 4.750233 4.849060 5.733525 5.948060 22 H 3.378963 4.264109 1.067199 2.064584 3.259352 23 H 5.096743 5.029653 2.245091 3.321211 3.259350 16 17 18 19 20 16 C 0.000000 17 H 3.009260 0.000000 18 H 2.978417 1.868566 0.000000 19 O 1.403685 2.082163 2.083578 0.000000 20 H 4.849854 7.001863 5.807901 5.734195 0.000000 21 H 4.523743 7.001515 5.807686 5.252033 2.267557 22 H 2.245090 3.916927 3.877492 3.321213 4.211387 23 H 1.067198 3.916913 3.877504 2.064583 4.931051 21 22 23 21 H 0.000000 22 H 4.929988 0.000000 23 H 4.211049 2.899889 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632288 0.8363395 0.8047856 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2646790031 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554679687900E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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 0.000478758 -0.000000402 0.000245946 2 6 0.000466416 0.000000635 0.000234841 3 6 0.000376103 0.000000529 0.000169081 4 6 0.000376978 -0.000000543 0.000169779 5 6 0.000465349 -0.000000647 0.000234205 6 6 0.000477911 0.000000443 0.000245367 7 1 0.000043753 -0.000000288 0.000023003 8 1 0.000042349 -0.000000228 0.000022041 9 1 0.000023249 -0.000000853 0.000018225 10 1 0.000023561 0.000000711 0.000018162 11 1 0.000042153 0.000000210 0.000021917 12 1 0.000043582 0.000000287 0.000022898 13 6 -0.000642382 -0.000000004 -0.000361080 14 8 -0.000623462 0.000006874 -0.000292050 15 6 -0.000252127 -0.000000061 -0.000052770 16 6 -0.000642430 0.000000131 -0.000361075 17 1 -0.000010790 -0.000000026 0.000025151 18 1 0.000001824 0.000000023 -0.000027676 19 8 -0.000623574 -0.000006893 -0.000292042 20 1 0.000030790 -0.000000169 0.000005271 21 1 0.000030634 0.000000259 0.000004947 22 1 -0.000064318 0.000001121 -0.000037070 23 1 -0.000064330 -0.000001108 -0.000037071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642430 RMS 0.000228090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649265 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.28306 # 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 0.802449 0.729828 1.520717 2 6 0 1.481129 1.420851 0.592945 3 6 0 2.295305 0.772556 -0.487009 4 6 0 2.296175 -0.770538 -0.488004 5 6 0 1.482187 -1.421144 0.590701 6 6 0 0.802924 -0.732092 1.519511 7 1 0 0.223171 1.223935 2.297558 8 1 0 1.480455 2.509453 0.573966 9 1 0 1.935874 1.139128 -1.470806 10 1 0 1.937706 -1.136236 -1.472472 11 1 0 1.482232 -2.509713 0.569931 12 1 0 0.223840 -1.227857 2.295441 13 6 0 -1.080744 -0.671781 -1.343921 14 8 0 -1.926188 -1.167116 -0.338877 15 6 0 -2.460686 -0.000949 0.354637 16 6 0 -1.081330 0.673627 -1.342914 17 1 0 -3.551529 -0.001332 0.239669 18 1 0 -2.072645 -0.001557 1.381960 19 8 0 -1.927189 1.166722 -0.337115 20 1 0 3.343076 -1.132359 -0.400597 21 1 0 3.341845 1.135436 -0.399718 22 1 0 -0.606500 -1.448345 -1.901577 23 1 0 -0.607789 1.451440 -1.899425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.502281 1.499824 0.000000 4 C 2.918437 2.575837 1.543095 0.000000 5 C 2.440011 2.841997 2.575838 1.499823 0.000000 6 C 1.461921 2.440011 2.918441 2.502278 1.341223 7 H 1.087744 2.127660 3.500185 4.004326 3.390417 8 H 2.126757 1.088767 2.192364 3.542812 3.930633 9 H 3.225118 2.131954 1.109694 2.177738 3.318228 10 H 3.705426 3.318600 2.177729 1.109690 2.131983 11 H 3.443940 3.930632 3.542810 2.192364 1.088767 12 H 2.183464 3.390416 4.004329 3.500183 2.127660 13 C 3.703657 3.833243 3.770692 3.485101 3.297412 14 O 3.808142 4.379004 4.648148 4.243567 3.541986 15 C 3.541445 4.197168 4.891435 4.891834 4.197491 16 C 3.428143 3.297285 3.484827 3.771475 3.833869 17 H 4.597044 5.241666 5.942427 5.942797 5.241888 18 H 2.969907 3.908338 4.813657 4.814010 3.908728 19 O 3.330667 3.542066 4.243500 4.648930 4.379697 20 H 3.689712 3.312530 2.175774 1.111106 2.128139 21 H 3.209536 2.128170 1.111101 2.175765 3.312908 22 H 4.294376 4.337410 3.918402 3.298959 3.251892 23 H 3.769200 3.252141 3.299054 3.919478 4.338257 6 7 8 9 10 6 C 0.000000 7 H 2.183464 0.000000 8 H 3.443940 2.490801 0.000000 9 H 3.705002 4.140182 2.503255 0.000000 10 H 3.225372 4.766882 4.205714 2.275366 0.000000 11 H 2.126757 4.302332 5.019168 4.205287 2.503059 12 H 1.087744 2.451793 4.302330 4.766371 4.140399 13 C 3.427986 4.307471 4.512015 3.520721 3.056679 14 O 3.330301 4.157843 5.094670 4.638486 4.026868 15 C 3.541561 3.532474 4.677908 4.895075 4.896229 16 C 3.704043 3.906097 3.688824 3.055579 3.522353 17 H 4.597094 4.470408 5.633530 5.859861 5.860984 18 H 2.970101 2.758790 4.425218 5.050511 5.051554 19 O 3.808684 3.401298 3.774260 4.026074 4.640050 20 H 3.209268 4.750365 4.204988 2.878406 1.767483 21 H 3.690152 4.124228 2.510130 1.767483 2.878003 22 H 3.768731 5.046005 5.113497 3.652978 2.598947 23 H 4.295003 4.284497 3.405557 2.598360 3.654847 11 12 13 14 15 11 H 0.000000 12 H 2.490802 0.000000 13 C 3.689129 3.905908 0.000000 14 O 3.774364 3.400874 1.403654 0.000000 15 C 4.678339 3.532521 2.288963 1.458285 0.000000 16 C 4.512702 4.307753 1.345409 2.260578 2.288964 17 H 5.633809 4.470344 3.010322 2.082187 1.096885 18 H 4.425764 2.759004 2.977162 2.083569 1.098167 19 O 5.095396 4.158279 2.260580 2.333839 1.458285 20 H 2.510332 4.124000 4.546667 5.269740 5.961051 21 H 4.205412 4.750894 4.869994 5.749575 5.960687 22 H 3.405533 4.284045 1.067211 2.064630 3.259365 23 H 5.114357 5.046498 2.245070 3.321193 3.259364 16 17 18 19 20 16 C 0.000000 17 H 3.010319 0.000000 18 H 2.977166 1.868670 0.000000 19 O 1.403656 2.082189 2.083568 0.000000 20 H 4.870823 7.016035 5.812595 5.750261 0.000000 21 H 4.546136 7.015673 5.812386 5.269499 2.267796 22 H 2.245069 3.918160 3.876131 3.321195 4.236972 23 H 1.067210 3.918146 3.876144 2.064629 4.952963 21 22 23 21 H 0.000000 22 H 4.951861 0.000000 23 H 4.236578 2.899787 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602209 0.8287975 0.7984224 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7473332577 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556008583009E-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=3.96D-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 0.000422565 -0.000000301 0.000216818 2 6 0.000408417 0.000000514 0.000204403 3 6 0.000329870 0.000000558 0.000147371 4 6 0.000330958 -0.000000556 0.000148224 5 6 0.000407334 -0.000000535 0.000203755 6 6 0.000421662 0.000000325 0.000216191 7 1 0.000038660 -0.000000241 0.000020240 8 1 0.000036856 -0.000000212 0.000019029 9 1 0.000020770 -0.000000750 0.000015968 10 1 0.000021138 0.000000581 0.000015894 11 1 0.000036651 0.000000192 0.000018899 12 1 0.000038471 0.000000237 0.000020125 13 6 -0.000563662 -0.000000030 -0.000314155 14 8 -0.000543516 0.000006154 -0.000252736 15 6 -0.000228660 -0.000000048 -0.000053635 16 6 -0.000563735 0.000000153 -0.000314169 17 1 -0.000009678 -0.000000022 0.000019930 18 1 -0.000000784 0.000000021 -0.000024592 19 8 -0.000543653 -0.000006159 -0.000252754 20 1 0.000026936 -0.000000078 0.000004803 21 1 0.000026740 0.000000187 0.000004423 22 1 -0.000056662 0.000001107 -0.000032016 23 1 -0.000056676 -0.000001096 -0.000032019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563735 RMS 0.000199808 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 = 0.005747308 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.54096 # 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 0.812461 0.729823 1.525813 2 6 0 1.490748 1.420846 0.597774 3 6 0 2.303106 0.772552 -0.483518 4 6 0 2.304006 -0.770535 -0.484489 5 6 0 1.491779 -1.421140 0.595511 6 6 0 0.812911 -0.732087 1.524591 7 1 0 0.234077 1.223859 2.303361 8 1 0 1.490785 2.509462 0.579294 9 1 0 1.941402 1.138974 -1.466582 10 1 0 1.943364 -1.136130 -1.468244 11 1 0 1.492499 -2.509723 0.575216 12 1 0 0.234688 -1.227779 2.301204 13 6 0 -1.093984 -0.671783 -1.351406 14 8 0 -1.935787 -1.167105 -0.343344 15 6 0 -2.466227 -0.000950 0.353347 16 6 0 -1.094571 0.673632 -1.350399 17 1 0 -3.557707 -0.001340 0.244857 18 1 0 -2.071934 -0.001553 1.378333 19 8 0 -1.936792 1.166711 -0.341583 20 1 0 3.351020 -1.132448 -0.399161 21 1 0 3.349749 1.135569 -0.398406 22 1 0 -0.621933 -1.448295 -1.911016 23 1 0 -0.623229 1.451396 -1.908866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.502251 1.499801 0.000000 4 C 2.918406 2.575817 1.543087 0.000000 5 C 2.439995 2.841987 2.575818 1.499800 0.000000 6 C 1.461910 2.439994 2.918410 2.502248 1.341210 7 H 1.087741 2.127687 3.500179 4.004288 3.390366 8 H 2.126768 1.088773 2.192326 3.542788 3.930636 9 H 3.224336 2.131690 1.109734 2.177662 3.317917 10 H 3.704741 3.318346 2.177652 1.109729 2.131724 11 H 3.443943 3.930634 3.542785 2.192326 1.088773 12 H 2.183405 3.390365 4.004291 3.500176 2.127687 13 C 3.725241 3.854768 3.792038 3.508224 3.322377 14 O 3.826872 4.395945 4.663703 4.260638 3.562890 15 C 3.557878 4.211757 4.903588 4.904014 4.212053 16 C 3.451453 3.322285 3.507916 3.792855 3.855365 17 H 4.612355 5.256811 5.956389 5.956786 5.257005 18 H 2.979328 3.914740 4.817333 4.817706 3.915110 19 O 3.352078 3.563004 4.260544 4.664516 4.396614 20 H 3.690238 3.312673 2.175836 1.111080 2.128261 21 H 3.210153 2.128296 1.111075 2.175826 3.313108 22 H 4.314334 4.357685 3.940275 3.324976 3.278902 23 H 3.791952 3.279188 3.325039 3.941387 4.358512 6 7 8 9 10 6 C 0.000000 7 H 2.183405 0.000000 8 H 3.443943 2.490883 0.000000 9 H 3.704251 4.139400 2.503377 0.000000 10 H 3.224630 4.766153 4.205661 2.275106 0.000000 11 H 2.126768 4.302295 5.019187 4.205169 2.503152 12 H 1.087741 2.451639 4.302293 4.765564 4.139651 13 C 3.451267 4.326028 4.530888 3.536336 3.074858 14 O 3.351680 4.174933 5.109775 4.648899 4.039081 15 C 3.557966 3.548852 4.691606 4.902934 4.904214 16 C 3.725601 3.926578 3.711880 3.073626 3.538104 17 H 4.612376 4.485106 5.648296 5.871077 5.872329 18 H 2.979497 2.770379 4.431323 5.049872 5.051028 19 O 3.827389 3.422231 3.794638 4.038165 4.650597 20 H 3.209845 4.750909 4.204921 2.878501 1.767611 21 H 3.690746 4.124894 2.509826 1.767611 2.878036 22 H 3.791455 5.063016 5.131186 3.669084 2.621878 23 H 4.314942 4.304603 3.432128 2.621175 3.671081 11 12 13 14 15 11 H 0.000000 12 H 2.490884 0.000000 13 C 3.712115 3.926329 0.000000 14 O 3.794670 3.421736 1.403626 0.000000 15 C 4.691980 3.548830 2.288940 1.458308 0.000000 16 C 4.531521 4.326257 1.345415 2.260557 2.288941 17 H 5.648514 4.484972 3.011226 2.082214 1.096859 18 H 4.431828 2.770528 2.976082 2.083559 1.098209 19 O 5.110453 4.175312 2.260559 2.333817 1.458308 20 H 2.510059 4.124631 4.569140 5.287215 5.973853 21 H 4.205410 4.751517 4.890960 5.765608 5.973473 22 H 3.432027 4.304094 1.067224 2.064673 3.259381 23 H 5.132001 5.063466 2.245052 3.321177 3.259380 16 17 18 19 20 16 C 0.000000 17 H 3.011224 0.000000 18 H 2.976086 1.868767 0.000000 19 O 1.403628 2.082216 2.083558 0.000000 20 H 4.891836 7.030269 5.817803 5.766316 0.000000 21 H 4.568551 7.029886 5.817602 5.286938 2.268017 22 H 2.245051 3.919214 3.874969 3.321179 4.262608 23 H 1.067223 3.919200 3.874982 2.064672 4.974949 21 22 23 21 H 0.000000 22 H 4.973792 0.000000 23 H 4.262135 2.899692 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572900 0.8213294 0.7920885 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2328321289 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557170235310E-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=1.03D-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 0.000370494 -0.000000211 0.000189766 2 6 0.000355745 0.000000416 0.000177003 3 6 0.000288055 0.000000574 0.000128015 4 6 0.000289410 -0.000000549 0.000129061 5 6 0.000354608 -0.000000444 0.000176324 6 6 0.000369498 0.000000217 0.000189065 7 1 0.000033928 -0.000000196 0.000017675 8 1 0.000031930 -0.000000198 0.000016360 9 1 0.000018495 -0.000000671 0.000013942 10 1 0.000018934 0.000000466 0.000013849 11 1 0.000031712 0.000000173 0.000016219 12 1 0.000033713 0.000000187 0.000017546 13 6 -0.000492391 -0.000000060 -0.000272084 14 8 -0.000471359 0.000005574 -0.000217830 15 6 -0.000204966 -0.000000035 -0.000052283 16 6 -0.000492477 0.000000183 -0.000272111 17 1 -0.000008435 -0.000000019 0.000015790 18 1 -0.000002560 0.000000020 -0.000021824 19 8 -0.000471540 -0.000005563 -0.000217878 20 1 0.000023471 -0.000000005 0.000004416 21 1 0.000023221 0.000000136 0.000003965 22 1 -0.000049733 0.000001099 -0.000027490 23 1 -0.000049753 -0.000001090 -0.000027496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492477 RMS 0.000174136 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 = 0.005931132 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.79887 # 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 0.822519 0.729818 1.530922 2 6 0 1.500356 1.420840 0.602571 3 6 0 2.310925 0.772547 -0.480035 4 6 0 2.311870 -0.770532 -0.480972 5 6 0 1.501354 -1.421135 0.600286 6 6 0 0.822939 -0.732082 1.529678 7 1 0 0.245036 1.223784 2.309179 8 1 0 1.501052 2.509470 0.584551 9 1 0 1.947015 1.138821 -1.462382 10 1 0 1.949157 -1.136044 -1.464039 11 1 0 1.502688 -2.509731 0.580420 12 1 0 0.245571 -1.227704 2.306968 13 6 0 -1.107242 -0.671784 -1.358859 14 8 0 -1.945345 -1.167096 -0.347752 15 6 0 -2.471914 -0.000951 0.351931 16 6 0 -1.107833 0.673638 -1.357854 17 1 0 -3.563967 -0.001348 0.249593 18 1 0 -2.071708 -0.001548 1.374664 19 8 0 -1.946354 1.166702 -0.345992 20 1 0 3.358993 -1.132519 -0.397636 21 1 0 3.357665 1.135703 -0.397053 22 1 0 -0.637404 -1.448248 -1.920421 23 1 0 -0.638708 1.451355 -1.918275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.502224 1.499780 0.000000 4 C 2.918379 2.575798 1.543080 0.000000 5 C 2.439979 2.841977 2.575799 1.499779 0.000000 6 C 1.461901 2.439979 2.918383 2.502221 1.341198 7 H 1.087737 2.127715 3.500175 4.004253 3.390317 8 H 2.126778 1.088779 2.192290 3.542764 3.930636 9 H 3.223607 2.131448 1.109772 2.177594 3.317618 10 H 3.704125 3.318125 2.177581 1.109766 2.131488 11 H 3.443946 3.930635 3.542762 2.192291 1.088778 12 H 2.183347 3.390316 4.004257 3.500172 2.127715 13 C 3.746906 3.876320 3.813435 3.531397 3.347320 14 O 3.845617 4.412865 4.679267 4.277720 3.583719 15 C 3.574540 4.226493 4.915894 4.916358 4.226756 16 C 3.474830 3.347271 3.531041 3.814304 3.876885 17 H 4.627923 5.272057 5.970396 5.970832 5.272216 18 H 2.989292 3.921601 4.821473 4.821875 3.921946 19 O 3.373475 3.583876 4.277586 4.680125 4.413506 20 H 3.690709 3.312792 2.175894 1.111056 2.128372 21 H 3.210731 2.128414 1.111050 2.175882 3.313305 22 H 4.334411 4.378034 3.962233 3.351049 3.305902 23 H 3.814809 3.306235 3.351067 3.963400 4.378837 6 7 8 9 10 6 C 0.000000 7 H 2.183347 0.000000 8 H 3.443946 2.490965 0.000000 9 H 3.703545 4.138674 2.503497 0.000000 10 H 3.223956 4.765499 4.205626 2.274867 0.000000 11 H 2.126778 4.302259 5.019203 4.205044 2.503230 12 H 1.087738 2.451489 4.302257 4.764803 4.138973 13 C 3.474606 4.344691 4.549771 3.552111 3.093246 14 O 3.373036 4.192058 5.124839 4.659411 4.051444 15 C 3.574591 3.565475 4.705399 4.910982 4.912438 16 C 3.747235 3.947156 3.734902 3.091830 3.554069 17 H 4.627908 4.500150 5.663110 5.882326 5.883758 18 H 2.989430 2.782456 4.437804 5.049693 5.051006 19 O 3.846102 3.443164 3.814910 4.050361 4.661295 20 H 3.210367 4.751393 4.204845 2.878603 1.767729 21 H 3.691307 4.125519 2.509541 1.767730 2.878052 22 H 3.814273 5.080155 5.148924 3.685369 2.645005 23 H 4.334996 4.324831 3.458659 2.644140 3.687548 11 12 13 14 15 11 H 0.000000 12 H 2.490965 0.000000 13 C 3.735049 3.946827 0.000000 14 O 3.814853 3.442575 1.403598 0.000000 15 C 4.705704 3.565364 2.288919 1.458330 0.000000 16 C 4.550336 4.344850 1.345422 2.260538 2.288920 17 H 5.663253 4.499925 3.011993 2.082241 1.096838 18 H 4.438256 2.782523 2.975157 2.083551 1.098247 19 O 5.125455 4.192363 2.260540 2.333799 1.458329 20 H 2.509815 4.125207 4.591675 5.304685 5.986800 21 H 4.205423 4.752109 4.911972 5.781628 5.986397 22 H 3.458460 4.324246 1.067238 2.064714 3.259399 23 H 5.149685 5.080549 2.245037 3.321163 3.259398 16 17 18 19 20 16 C 0.000000 17 H 3.011991 0.000000 18 H 2.975161 1.868856 0.000000 19 O 1.403600 2.082243 2.083549 0.000000 20 H 4.912917 7.044560 5.823457 5.782369 0.000000 21 H 4.591003 7.044148 5.823264 5.304355 2.268222 22 H 2.245036 3.920109 3.873984 3.321166 4.288327 23 H 1.067237 3.920094 3.873998 2.064712 4.997036 21 22 23 21 H 0.000000 22 H 4.995801 0.000000 23 H 4.287744 2.899604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544346 0.8139373 0.7857872 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7213597513 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558180237205E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-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 0.000322471 -0.000000138 0.000164789 2 6 0.000308028 0.000000334 0.000152383 3 6 0.000250313 0.000000574 0.000110772 4 6 0.000252014 -0.000000523 0.000112070 5 6 0.000306793 -0.000000376 0.000151649 6 6 0.000321332 0.000000125 0.000163976 7 1 0.000029546 -0.000000155 0.000015299 8 1 0.000027513 -0.000000184 0.000013993 9 1 0.000016407 -0.000000611 0.000012122 10 1 0.000016941 0.000000358 0.000012002 11 1 0.000027270 0.000000154 0.000013833 12 1 0.000029295 0.000000141 0.000015151 13 6 -0.000428018 -0.000000079 -0.000234445 14 8 -0.000406354 0.000005120 -0.000186816 15 6 -0.000181481 -0.000000021 -0.000049310 16 6 -0.000428132 0.000000208 -0.000234496 17 1 -0.000007093 -0.000000017 0.000012531 18 1 -0.000003678 0.000000019 -0.000019366 19 8 -0.000406590 -0.000005094 -0.000186904 20 1 0.000020374 0.000000058 0.000004105 21 1 0.000020052 0.000000102 0.000003557 22 1 -0.000043488 0.000001099 -0.000023445 23 1 -0.000043513 -0.000001093 -0.000023453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428132 RMS 0.000150887 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 = 0.006224400 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.05677 # 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 0.832609 0.729813 1.536034 2 6 0 1.509953 1.420834 0.607337 3 6 0 2.318769 0.772543 -0.476554 4 6 0 2.319780 -0.770531 -0.477442 5 6 0 1.510909 -1.421131 0.605022 6 6 0 0.832987 -0.732079 1.534760 7 1 0 0.256026 1.223710 2.314996 8 1 0 1.511260 2.509475 0.589743 9 1 0 1.952719 1.138663 -1.458203 10 1 0 1.955119 -1.135982 -1.459849 11 1 0 1.512794 -2.509738 0.585539 12 1 0 0.256457 -1.227632 2.312709 13 6 0 -1.120528 -0.671785 -1.366291 14 8 0 -1.954859 -1.167087 -0.352103 15 6 0 -2.477716 -0.000952 0.350418 16 6 0 -1.121123 0.673643 -1.365288 17 1 0 -3.570287 -0.001356 0.253958 18 1 0 -2.071882 -0.001542 1.370966 19 8 0 -1.955875 1.166694 -0.350346 20 1 0 3.367010 -1.132569 -0.395987 21 1 0 3.365597 1.135843 -0.395649 22 1 0 -0.652928 -1.448205 -1.929807 23 1 0 -0.654245 1.451319 -1.927666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.502200 1.499761 0.000000 4 C 2.918354 2.575780 1.543074 0.000000 5 C 2.439965 2.841966 2.575781 1.499760 0.000000 6 C 1.461892 2.439965 2.918359 2.502197 1.341187 7 H 1.087734 2.127743 3.500173 4.004221 3.390270 8 H 2.126789 1.088784 2.192258 3.542743 3.930636 9 H 3.222927 2.131224 1.109807 2.177532 3.317324 10 H 3.703584 3.317942 2.177517 1.109800 2.131273 11 H 3.443949 3.930634 3.542740 2.192258 1.088783 12 H 2.183292 3.390268 4.004225 3.500170 2.127743 13 C 3.768648 3.897909 3.834904 3.554648 3.372248 14 O 3.864358 4.429762 4.694844 4.294824 3.604466 15 C 3.591372 4.241343 4.928332 4.928851 4.241564 16 C 3.498269 3.372255 3.554221 3.835847 3.898435 17 H 4.643685 5.287375 5.984442 5.984936 5.287490 18 H 2.999699 3.928846 4.826009 4.826454 3.929160 19 O 3.394839 3.604679 4.294633 4.695766 4.430368 20 H 3.691119 3.312882 2.175948 1.111034 2.128473 21 H 3.211275 2.128524 1.111027 2.175933 3.313507 22 H 4.354610 4.398470 3.984301 3.377218 3.332909 23 H 3.837776 3.333305 3.377171 3.985548 4.399246 6 7 8 9 10 6 C 0.000000 7 H 2.183292 0.000000 8 H 3.443949 2.491044 0.000000 9 H 3.702877 4.137998 2.503616 0.000000 10 H 3.223353 4.764926 4.205615 2.274647 0.000000 11 H 2.126789 4.302223 5.019215 4.204907 2.503292 12 H 1.087734 2.451343 4.302222 4.764078 4.138364 13 C 3.497992 4.363448 4.568676 3.568055 3.111886 14 O 3.394343 4.209197 5.139861 4.670022 4.063989 15 C 3.591374 3.582277 4.719264 4.919206 4.920914 16 C 3.768935 3.967820 3.757907 3.110206 3.570287 17 H 4.643622 4.515455 5.677953 5.893617 5.895305 18 H 2.999796 2.794922 4.444596 5.049919 5.051456 19 O 3.864804 3.464073 3.835082 4.062664 4.672172 20 H 3.210833 4.751810 4.204754 2.878718 1.767837 21 H 3.691846 4.126106 2.509269 1.767838 2.878047 22 H 3.837186 5.097418 5.166727 3.701850 2.668380 23 H 4.355166 4.345179 3.485177 2.667285 3.704289 11 12 13 14 15 11 H 0.000000 12 H 2.491044 0.000000 13 C 3.757938 3.967379 0.000000 14 O 3.834906 3.463352 1.403571 0.000000 15 C 4.719477 3.582044 2.288901 1.458351 0.000000 16 C 4.569153 4.363512 1.345429 2.260520 2.288901 17 H 5.677996 4.515105 3.012640 2.082268 1.096820 18 H 4.444980 2.794877 2.974371 2.083544 1.098281 19 O 5.140399 4.209403 2.260521 2.333782 1.458350 20 H 2.509602 4.125726 4.614304 5.322162 5.999875 21 H 4.205457 4.752680 4.933050 5.797641 5.999436 22 H 3.484848 4.344488 1.067252 2.064752 3.259420 23 H 5.167420 5.097739 2.245024 3.321151 3.259418 16 17 18 19 20 16 C 0.000000 17 H 3.012637 0.000000 18 H 2.974375 1.868936 0.000000 19 O 1.403573 2.082270 2.083543 0.000000 20 H 4.934094 7.058906 5.829485 5.798430 0.000000 21 H 4.613511 7.058448 5.829302 5.321754 2.268412 22 H 2.245023 3.920864 3.873160 3.321154 4.314178 23 H 1.067251 3.920848 3.873174 2.064750 5.019263 21 22 23 21 H 0.000000 22 H 5.017916 0.000000 23 H 4.313436 2.899524 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516537 0.8066230 0.7795215 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2130890813 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559053049213E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278383 -0.000000080 0.000141849 2 6 0.000264945 0.000000268 0.000130333 3 6 0.000216298 0.000000568 0.000095405 4 6 0.000218474 -0.000000481 0.000097052 5 6 0.000263533 -0.000000326 0.000129497 6 6 0.000277038 0.000000046 0.000140880 7 1 0.000025511 -0.000000120 0.000013115 8 1 0.000023561 -0.000000170 0.000011897 9 1 0.000014485 -0.000000572 0.000010491 10 1 0.000015151 0.000000251 0.000010331 11 1 0.000023278 0.000000133 0.000011711 12 1 0.000025205 0.000000098 0.000012938 13 6 -0.000370065 -0.000000092 -0.000200847 14 8 -0.000347874 0.000004785 -0.000159260 15 6 -0.000158582 -0.000000009 -0.000045221 16 6 -0.000370218 0.000000232 -0.000200931 17 1 -0.000005682 -0.000000017 0.000009987 18 1 -0.000004289 0.000000022 -0.000017206 19 8 -0.000348181 -0.000004738 -0.000159395 20 1 0.000017625 0.000000114 0.000003867 21 1 0.000017200 0.000000085 0.000003183 22 1 -0.000037882 0.000001110 -0.000019833 23 1 -0.000037913 -0.000001108 -0.000019843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370218 RMS 0.000129885 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 = 0.006661706 at pt 143 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.31468 # 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 0.842711 0.729807 1.541134 2 6 0 1.519538 1.420828 0.612072 3 6 0 2.326647 0.772539 -0.473068 4 6 0 2.327756 -0.770529 -0.473883 5 6 0 1.520437 -1.421127 0.609716 6 6 0 0.843030 -0.732076 1.539818 7 1 0 0.267021 1.223639 2.320794 8 1 0 1.521417 2.509479 0.594875 9 1 0 1.958516 1.138491 -1.454041 10 1 0 1.961302 -1.135951 -1.455670 11 1 0 1.522809 -2.509744 0.590568 12 1 0 0.267303 -1.227563 2.318399 13 6 0 -1.133855 -0.671786 -1.373713 14 8 0 -1.964328 -1.167079 -0.356396 15 6 0 -2.483598 -0.000952 0.348835 16 6 0 -1.134457 0.673650 -1.372713 17 1 0 -3.576638 -0.001366 0.258035 18 1 0 -2.072369 -0.001534 1.367255 19 8 0 -1.965354 1.166688 -0.354644 20 1 0 3.375091 -1.132588 -0.394167 21 1 0 3.373550 1.135999 -0.394192 22 1 0 -0.668529 -1.448164 -1.939191 23 1 0 -0.669865 1.451287 -1.937062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.502179 1.499744 0.000000 4 C 2.918332 2.575765 1.543069 0.000000 5 C 2.439953 2.841956 2.575765 1.499743 0.000000 6 C 1.461884 2.439952 2.918337 2.502175 1.341178 7 H 1.087730 2.127771 3.500173 4.004192 3.390225 8 H 2.126800 1.088788 2.192227 3.542722 3.930634 9 H 3.222284 2.131018 1.109841 2.177477 3.317024 10 H 3.703125 3.317806 2.177457 1.109833 2.131081 11 H 3.443951 3.930632 3.542719 2.192228 1.088788 12 H 2.183239 3.390224 4.004197 3.500169 2.127770 13 C 3.790463 3.919550 3.856463 3.578016 3.397171 14 O 3.883074 4.446630 4.710435 4.311965 3.625120 15 C 3.608312 4.256271 4.940877 4.941482 4.256436 16 C 3.521768 3.397254 3.577482 3.857521 3.920023 17 H 4.659572 5.302734 5.998518 5.999099 5.302789 18 H 3.010447 3.936396 4.830872 4.831381 3.936669 19 O 3.416148 3.625410 4.311687 4.711457 4.447192 20 H 3.691457 3.312934 2.175998 1.111013 2.128563 21 H 3.211795 2.128628 1.111004 2.175979 3.313722 22 H 4.374937 4.419015 4.006509 3.403534 3.359945 23 H 3.860864 3.360431 3.403390 4.007879 4.419758 6 7 8 9 10 6 C 0.000000 7 H 2.183238 0.000000 8 H 3.443951 2.491122 0.000000 9 H 3.702231 4.137364 2.503741 0.000000 10 H 3.222823 4.764444 4.205639 2.274445 0.000000 11 H 2.126800 4.302189 5.019225 4.204745 2.503332 12 H 1.087731 2.451203 4.302188 4.763372 4.137828 13 C 3.521416 4.382291 4.587620 3.584176 3.130840 14 O 3.415569 4.226322 5.154844 4.680725 4.076756 15 C 3.608245 3.599187 4.733175 4.927582 4.929665 16 C 3.790693 3.988561 3.780918 3.128766 3.586818 17 H 4.659439 4.530931 5.692800 5.904948 5.907016 18 H 3.010486 2.807674 4.451636 5.050486 5.052357 19 O 3.883466 3.484926 3.855158 4.075074 4.683272 20 H 3.211236 4.752149 4.204636 2.878856 1.767936 21 H 3.692374 4.126663 2.509003 1.767938 2.878009 22 H 3.860194 5.114808 5.184621 3.718538 2.692077 23 H 4.375456 4.365652 3.511722 2.690640 3.721368 11 12 13 14 15 11 H 0.000000 12 H 2.491121 0.000000 13 C 3.780787 3.987960 0.000000 14 O 3.854817 3.484015 1.403544 0.000000 15 C 4.733262 3.598779 2.288885 1.458371 0.000000 16 C 4.587977 4.382220 1.345436 2.260502 2.288885 17 H 5.692706 4.530402 3.013180 2.082296 1.096806 18 H 4.451928 2.807470 2.973710 2.083540 1.098311 19 O 5.155275 4.226388 2.260504 2.333768 1.458370 20 H 2.509424 4.126182 4.637073 5.339664 6.013060 21 H 4.205524 4.753245 4.954215 5.813651 6.012564 22 H 3.511210 4.364805 1.067266 2.064787 3.259442 23 H 5.185219 5.115024 2.245014 3.321141 3.259440 16 17 18 19 20 16 C 0.000000 17 H 3.013177 0.000000 18 H 2.973714 1.869009 0.000000 19 O 1.403546 2.082298 2.083538 0.000000 20 H 4.955408 7.073300 5.835813 5.814515 0.000000 21 H 4.636097 7.072773 5.835642 5.339139 2.268587 22 H 2.245012 3.921495 3.872479 3.321144 4.340224 23 H 1.067265 3.921477 3.872495 2.064784 5.041687 21 22 23 21 H 0.000000 22 H 5.040171 0.000000 23 H 4.339247 2.899452 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489464 0.7993883 0.7732945 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7081928518 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559802093240E-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=1.06D-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=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238115 -0.000000046 0.000120911 2 6 0.000226203 0.000000217 0.000110661 3 6 0.000185659 0.000000556 0.000081687 4 6 0.000188526 -0.000000413 0.000083840 5 6 0.000224500 -0.000000297 0.000109663 6 6 0.000236444 -0.000000017 0.000119697 7 1 0.000021817 -0.000000091 0.000011122 8 1 0.000020044 -0.000000159 0.000010054 9 1 0.000012700 -0.000000557 0.000009037 10 1 0.000013559 0.000000136 0.000008811 11 1 0.000019697 0.000000110 0.000009826 12 1 0.000021429 0.000000058 0.000010903 13 6 -0.000318085 -0.000000097 -0.000170927 14 8 -0.000295332 0.000004560 -0.000134794 15 6 -0.000136550 0.000000009 -0.000040417 16 6 -0.000318279 0.000000256 -0.000171045 17 1 -0.000004224 -0.000000015 0.000008015 18 1 -0.000004520 0.000000023 -0.000015331 19 8 -0.000295754 -0.000004485 -0.000134999 20 1 0.000015208 0.000000168 0.000003703 21 1 0.000014631 0.000000088 0.000002820 22 1 -0.000032873 0.000001133 -0.000016610 23 1 -0.000032916 -0.000001137 -0.000016625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318279 RMS 0.000110968 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 = 0.007290517 at pt 143 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.57259 # 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 0.852807 0.729801 1.546211 2 6 0 1.529112 1.420821 0.616780 3 6 0 2.334561 0.772535 -0.469574 4 6 0 2.335827 -0.770529 -0.470273 5 6 0 1.529928 -1.421124 0.614363 6 6 0 0.853038 -0.732074 1.544830 7 1 0 0.278000 1.223569 2.326557 8 1 0 1.531535 2.509481 0.599958 9 1 0 1.964395 1.138287 -1.449891 10 1 0 1.967781 -1.135969 -1.451491 11 1 0 1.532717 -2.509749 0.595497 12 1 0 0.278055 -1.227499 2.323996 13 6 0 -1.147240 -0.671785 -1.381140 14 8 0 -1.973743 -1.167072 -0.360628 15 6 0 -2.489517 -0.000951 0.347215 16 6 0 -1.147853 0.673657 -1.380146 17 1 0 -3.582989 -0.001379 0.261912 18 1 0 -2.073073 -0.001523 1.363542 19 8 0 -1.974786 1.166684 -0.358885 20 1 0 3.383267 -1.132561 -0.392104 21 1 0 3.381523 1.136187 -0.392692 22 1 0 -0.684236 -1.448125 -1.948601 23 1 0 -0.685604 1.451260 -1.946490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.502161 1.499729 0.000000 4 C 2.918312 2.575750 1.543064 0.000000 5 C 2.439941 2.841946 2.575751 1.499727 0.000000 6 C 1.461876 2.439941 2.918318 2.502155 1.341171 7 H 1.087727 2.127799 3.500175 4.004165 3.390182 8 H 2.126811 1.088793 2.192198 3.542703 3.930632 9 H 3.221664 2.130827 1.109874 2.177428 3.316699 10 H 3.702767 3.317733 2.177401 1.109862 2.130911 11 H 3.443955 3.930630 3.542699 2.192199 1.088792 12 H 2.183189 3.390181 4.004170 3.500169 2.127798 13 C 3.812351 3.941262 3.878138 3.601553 3.422100 14 O 3.901737 4.463464 4.726037 4.329164 3.645664 15 C 3.625290 4.271239 4.953499 4.954239 4.271323 16 C 3.545330 3.422296 3.600851 3.879378 3.941661 17 H 4.675504 5.318097 6.012604 6.013324 5.318065 18 H 3.021420 3.944167 4.835981 4.836594 3.944382 19 O 3.437374 3.646067 4.328750 4.727217 4.463965 20 H 3.691705 3.312929 2.176046 1.110995 2.128640 21 H 3.212304 2.128727 1.110983 2.176020 3.313971 22 H 4.395405 4.439701 4.028895 3.430069 3.387040 23 H 3.884092 3.387660 3.429773 4.030460 4.440398 6 7 8 9 10 6 C 0.000000 7 H 2.183188 0.000000 8 H 3.443955 2.491197 0.000000 9 H 3.701584 4.136757 2.503882 0.000000 10 H 3.222379 4.764077 4.205718 2.274260 0.000000 11 H 2.126811 4.302157 5.019233 4.204537 2.503340 12 H 1.087727 2.451069 4.302155 4.762658 4.137373 13 C 3.544863 4.401215 4.606631 3.600467 3.150202 14 O 3.436668 4.243404 5.169792 4.691494 4.089812 15 C 3.625120 3.616130 4.747106 4.936070 4.938736 16 C 3.812497 4.009378 3.803970 3.147513 3.603750 17 H 4.675268 4.546481 5.707631 5.916298 5.918960 18 H 3.021373 2.820601 4.458856 5.051309 5.053699 19 O 3.902051 3.505692 3.875148 4.087572 4.694660 20 H 3.211567 4.752384 4.204470 2.879039 1.768026 21 H 3.692916 4.127203 2.508734 1.768029 2.877919 22 H 3.883298 5.132332 5.202639 3.735437 2.716202 23 H 4.395871 4.386263 3.538352 2.714232 3.738880 11 12 13 14 15 11 H 0.000000 12 H 2.491195 0.000000 13 C 3.803600 4.008530 0.000000 14 O 3.874561 3.504490 1.403517 0.000000 15 C 4.747007 3.615458 2.288872 1.458390 0.000000 16 C 4.606810 4.400941 1.345443 2.260486 2.288872 17 H 5.707333 4.545681 3.013625 2.082323 1.096794 18 H 4.459015 2.820158 2.973162 2.083538 1.098337 19 O 5.170066 4.243259 2.260488 2.333757 1.458389 20 H 2.509290 4.126567 4.660044 5.357214 6.026336 21 H 4.205645 4.753832 4.975489 5.829658 6.025750 22 H 3.537565 4.385176 1.067281 2.064819 3.259467 23 H 5.203099 5.132391 2.245006 3.321133 3.259464 16 17 18 19 20 16 C 0.000000 17 H 3.013621 0.000000 18 H 2.973167 1.869073 0.000000 19 O 1.403520 2.082325 2.083535 0.000000 20 H 4.976918 7.087739 5.842361 5.830640 0.000000 21 H 4.658782 7.087100 5.842205 5.356502 2.268749 22 H 2.245004 3.922016 3.871927 3.321136 4.366561 23 H 1.067280 3.921994 3.871945 2.064816 5.064381 21 22 23 21 H 0.000000 22 H 5.062600 0.000000 23 H 4.365212 2.899386 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463118 0.7922352 0.7671094 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2068627610 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560439837511E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201565 -0.000000030 0.000101952 2 6 0.000191538 0.000000178 0.000093203 3 6 0.000158030 0.000000544 0.000069381 4 6 0.000161962 -0.000000320 0.000072314 5 6 0.000189357 -0.000000293 0.000091938 6 6 0.000199371 -0.000000066 0.000100343 7 1 0.000018465 -0.000000070 0.000009323 8 1 0.000016933 -0.000000150 0.000008446 9 1 0.000011017 -0.000000579 0.000007753 10 1 0.000012174 0.000000003 0.000007424 11 1 0.000016485 0.000000084 0.000008150 12 1 0.000017945 0.000000018 0.000009037 13 6 -0.000271639 -0.000000097 -0.000144336 14 8 -0.000248220 0.000004450 -0.000113118 15 6 -0.000115583 0.000000029 -0.000035220 16 6 -0.000271904 0.000000288 -0.000144514 17 1 -0.000002730 -0.000000017 0.000006501 18 1 -0.000004472 0.000000030 -0.000013736 19 8 -0.000248798 -0.000004333 -0.000113420 20 1 0.000013115 0.000000229 0.000003629 21 1 0.000012297 0.000000114 0.000002435 22 1 -0.000028424 0.000001173 -0.000013734 23 1 -0.000028483 -0.000001186 -0.000013752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271904 RMS 0.000093988 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 = 0.008189545 at pt 191 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.83049 # 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 0.862879 0.729794 1.551253 2 6 0 1.538680 1.420813 0.621465 3 6 0 2.342508 0.772530 -0.466072 4 6 0 2.344035 -0.770529 -0.466579 5 6 0 1.539367 -1.421123 0.618951 6 6 0 0.862968 -0.732075 1.549768 7 1 0 0.288944 1.223501 2.332274 8 1 0 1.541640 2.509481 0.605014 9 1 0 1.970305 1.138019 -1.445752 10 1 0 1.974685 -1.136067 -1.447301 11 1 0 1.542489 -2.509754 0.600305 12 1 0 0.288631 -1.227440 2.329442 13 6 0 -1.160706 -0.671783 -1.388591 14 8 0 -1.983094 -1.167064 -0.364792 15 6 0 -2.495425 -0.000950 0.345595 16 6 0 -1.161337 0.673667 -1.387608 17 1 0 -3.589296 -0.001395 0.265691 18 1 0 -2.073882 -0.001505 1.359842 19 8 0 -1.984163 1.166682 -0.363065 20 1 0 3.391588 -1.132456 -0.389674 21 1 0 3.389503 1.136440 -0.391195 22 1 0 -0.700091 -1.448088 -1.958069 23 1 0 -0.701509 1.451239 -1.955989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.502144 1.499715 0.000000 4 C 2.918294 2.575736 1.543060 0.000000 5 C 2.439931 2.841937 2.575737 1.499713 0.000000 6 C 1.461870 2.439931 2.918301 2.502137 1.341164 7 H 1.087723 2.127826 3.500177 4.004140 3.390143 8 H 2.126823 1.088797 2.192171 3.542685 3.930629 9 H 3.221037 2.130647 1.109906 2.177386 3.316310 10 H 3.702550 3.317759 2.177348 1.109889 2.130765 11 H 3.443958 3.930626 3.542680 2.192173 1.088796 12 H 2.183141 3.390141 4.004147 3.500170 2.127824 13 C 3.834318 3.963076 3.899947 3.625337 3.447046 14 O 3.920314 4.480257 4.741636 4.346451 3.666064 15 C 3.642225 4.286201 4.966152 4.967117 4.286159 16 C 3.568965 3.447419 3.624353 3.901491 3.963361 17 H 4.691393 5.333422 6.026668 6.027620 5.333254 18 H 3.032491 3.952062 4.841238 4.842024 3.952190 19 O 3.458487 3.666648 4.345808 4.743079 4.480664 20 H 3.691821 3.312831 2.176092 1.110979 2.128703 21 H 3.212833 2.128824 1.110962 2.176056 3.314291 22 H 4.416037 4.460570 4.051494 3.456924 3.414225 23 H 3.907498 3.415061 3.456376 4.053385 4.461199 6 7 8 9 10 6 C 0.000000 7 H 2.183139 0.000000 8 H 3.443958 2.491270 0.000000 9 H 3.700890 4.136153 2.504057 0.000000 10 H 3.222041 4.763872 4.205894 2.274090 0.000000 11 H 2.126822 4.302126 5.019238 4.204239 2.503298 12 H 1.087724 2.450942 4.302124 4.761882 4.137018 13 C 3.568311 4.420229 4.625752 3.616888 3.170124 14 O 3.457574 4.260413 5.184714 4.702259 4.103267 15 C 3.641892 3.633027 4.761036 4.944584 4.948217 16 C 3.834332 4.030281 3.827120 3.166415 3.621234 17 H 4.690991 4.562004 5.722425 5.927601 5.931248 18 H 3.032308 2.833586 4.466186 5.052259 5.055510 19 O 3.920505 3.526343 3.895071 4.100103 4.706452 20 H 3.211800 4.752466 4.204214 2.879306 1.768107 21 H 3.693517 4.127752 2.508440 1.768112 2.877735 22 H 3.906500 5.150012 5.220834 3.752523 2.740924 23 H 4.416421 4.407047 3.565155 2.738071 3.756983 11 12 13 14 15 11 H 0.000000 12 H 2.491266 0.000000 13 C 3.826370 4.029032 0.000000 14 O 3.894093 3.524667 1.403491 0.000000 15 C 4.760643 3.631927 2.288862 1.458409 0.000000 16 C 4.625651 4.419624 1.345450 2.260470 2.288862 17 H 5.721804 4.560764 3.013986 2.082350 1.096785 18 H 4.466134 2.832756 2.972717 2.083539 1.098361 19 O 5.184741 4.259930 2.260473 2.333747 1.458407 20 H 2.509219 4.126859 4.683315 5.374851 6.039690 21 H 4.205861 4.754493 4.996887 5.845650 6.038948 22 H 3.563926 4.405565 1.067296 2.064849 3.259494 23 H 5.221075 5.149817 2.245000 3.321126 3.259490 16 17 18 19 20 16 C 0.000000 17 H 3.013982 0.000000 18 H 2.972722 1.869130 0.000000 19 O 1.403494 2.082352 2.083535 0.000000 20 H 4.998708 7.102221 5.849036 5.846832 0.000000 21 H 4.681576 7.101395 5.848900 5.373825 2.268897 22 H 2.244998 3.922440 3.871490 3.321129 4.393327 23 H 1.067295 3.922413 3.871512 2.064844 5.087461 21 22 23 21 H 0.000000 22 H 5.085239 0.000000 23 H 4.391362 2.899328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437492 0.7851665 0.7609701 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7093425784 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 -0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560977878091E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.05D-05 Max=9.72D-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 0.000168658 -0.000000046 0.000084971 2 6 0.000160753 0.000000146 0.000077836 3 6 0.000132982 0.000000551 0.000058208 4 6 0.000138673 -0.000000185 0.000062431 5 6 0.000157747 -0.000000317 0.000076111 6 6 0.000165584 -0.000000106 0.000082699 7 1 0.000015463 -0.000000056 0.000007724 8 1 0.000014216 -0.000000149 0.000007064 9 1 0.000009381 -0.000000664 0.000006652 10 1 0.000011033 -0.000000171 0.000006147 11 1 0.000013591 0.000000055 0.000006651 12 1 0.000014723 -0.000000022 0.000007328 13 6 -0.000230333 -0.000000090 -0.000120749 14 8 -0.000206036 0.000004463 -0.000093978 15 6 -0.000095811 0.000000065 -0.000029886 16 6 -0.000230715 0.000000331 -0.000121033 17 1 -0.000001196 -0.000000018 0.000005355 18 1 -0.000004230 0.000000039 -0.000012424 19 8 -0.000206872 -0.000004282 -0.000094422 20 1 0.000011345 0.000000316 0.000003682 21 1 0.000010131 0.000000170 0.000001973 22 1 -0.000024504 0.000001233 -0.000011162 23 1 -0.000024583 -0.000001264 -0.000011178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230715 RMS 0.000078811 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 = 0.009493891 at pt 192 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.08840 # 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 0.872913 0.729783 1.556253 2 6 0 1.548257 1.420802 0.626142 3 6 0 2.350458 0.772524 -0.462581 4 6 0 2.352455 -0.770531 -0.462744 5 6 0 1.548722 -1.421124 0.623460 6 6 0 0.872752 -0.732080 1.554583 7 1 0 0.299861 1.223430 2.337955 8 1 0 1.551788 2.509479 0.610087 9 1 0 1.976097 1.137613 -1.441624 10 1 0 1.982258 -1.136315 -1.443081 11 1 0 1.552056 -2.509761 0.604943 12 1 0 0.298897 -1.227390 2.334643 13 6 0 -1.174281 -0.671778 -1.396090 14 8 0 -1.992358 -1.167055 -0.368877 15 6 0 -2.501257 -0.000945 0.344018 16 6 0 -1.174944 0.673679 -1.395129 17 1 0 -3.595501 -0.001419 0.269490 18 1 0 -2.074661 -0.001474 1.356173 19 8 0 -1.993474 1.166684 -0.367180 20 1 0 3.400142 -1.132202 -0.386648 21 1 0 3.397443 1.136830 -0.389834 22 1 0 -0.716142 -1.448050 -1.967636 23 1 0 -0.717648 1.451225 -1.965613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.502130 1.499702 0.000000 4 C 2.918276 2.575723 1.543056 0.000000 5 C 2.439922 2.841927 2.575724 1.499699 0.000000 6 C 1.461864 2.439921 2.918287 2.502121 1.341159 7 H 1.087720 2.127852 3.500181 4.004116 3.390106 8 H 2.126834 1.088800 2.192145 3.542668 3.930626 9 H 3.220343 2.130469 1.109938 2.177353 3.315774 10 H 3.702563 3.317964 2.177296 1.109912 2.130648 11 H 3.443961 3.930622 3.542661 2.192148 1.088800 12 H 2.183096 3.390104 4.004125 3.500170 2.127849 13 C 3.856385 3.985038 3.921891 3.649487 3.472008 14 O 3.938768 4.497002 4.757183 4.363879 3.686262 15 C 3.659030 4.301108 4.978754 4.980125 4.300851 16 C 3.592703 3.472686 3.647995 3.923981 3.985128 17 H 4.707137 5.348660 6.040641 6.042010 5.348260 18 H 3.043510 3.959968 4.846505 4.847603 3.959946 19 O 3.479461 3.687157 4.362821 4.759100 4.497251 20 H 3.691713 3.312560 2.176140 1.110966 2.128745 21 H 3.213440 2.128928 1.110941 2.176084 3.314764 22 H 4.436873 4.481685 4.074331 3.484253 3.441527 23 H 3.931146 3.442738 3.483247 4.076806 4.482200 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.443961 2.491340 0.000000 9 H 3.700052 4.135500 2.504311 0.000000 10 H 3.221863 4.763937 4.206259 2.273936 0.000000 11 H 2.126833 4.302097 5.019242 4.203758 2.503164 12 H 1.087720 2.450823 4.302095 4.760928 4.136810 13 C 3.591720 4.439370 4.645061 3.633297 3.190884 14 O 3.478183 4.277339 5.199639 4.712846 4.117333 15 C 3.658410 3.649814 4.774955 4.952932 4.958296 16 C 3.856166 4.051320 3.850470 3.185350 3.639547 17 H 4.706444 4.577406 5.737177 5.938688 5.944097 18 H 3.043090 2.846514 4.473551 5.053101 5.057892 19 O 3.938747 3.546880 3.914976 4.112514 4.718878 20 H 3.211881 4.752285 4.203776 2.879746 1.768180 21 H 3.694272 4.128359 2.508076 1.768188 2.877371 22 H 3.929787 5.167900 5.239294 3.769681 2.766532 23 H 4.437114 4.428083 3.592280 2.762097 3.775963 11 12 13 14 15 11 H 0.000000 12 H 2.491334 0.000000 13 C 3.849055 4.049361 0.000000 14 O 3.913317 3.544363 1.403466 0.000000 15 C 4.774053 3.647961 2.288855 1.458427 0.000000 16 C 4.644470 4.438183 1.345457 2.260456 2.288855 17 H 5.735996 4.575390 3.014274 2.082376 1.096779 18 H 4.473134 2.845005 2.972363 2.083543 1.098381 19 O 5.199236 4.276260 2.260459 2.333740 1.458425 20 H 2.509252 4.127010 4.707049 5.392642 6.053109 21 H 4.206264 4.755344 5.018394 5.861594 6.052085 22 H 3.590281 4.425901 1.067312 2.064876 3.259523 23 H 5.239153 5.167257 2.244997 3.321120 3.259518 16 17 18 19 20 16 C 0.000000 17 H 3.014268 0.000000 18 H 2.972369 1.869180 0.000000 19 O 1.403469 2.082379 2.083537 0.000000 20 H 5.020921 7.116756 5.855718 5.863135 0.000000 21 H 4.704450 7.115587 5.855612 5.391047 2.269035 22 H 2.244994 3.922778 3.871157 3.321125 4.420756 23 H 1.067310 3.922741 3.871186 2.064870 5.111107 21 22 23 21 H 0.000000 22 H 5.108096 0.000000 23 H 4.417680 2.899276 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412572 0.7781870 0.7548822 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2160006666 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 -0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561427033527E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139443 -0.000000104 0.000070042 2 6 0.000133753 0.000000119 0.000064489 3 6 0.000109923 0.000000599 0.000047749 4 6 0.000118767 0.000000027 0.000054293 5 6 0.000129238 -0.000000370 0.000061908 6 6 0.000134754 -0.000000144 0.000066584 7 1 0.000012847 -0.000000063 0.000006347 8 1 0.000011898 -0.000000173 0.000005913 9 1 0.000007692 -0.000000882 0.000005794 10 1 0.000010243 -0.000000420 0.000004983 11 1 0.000010953 0.000000015 0.000005286 12 1 0.000011713 -0.000000063 0.000005741 13 6 -0.000193811 -0.000000063 -0.000099881 14 8 -0.000168322 0.000004628 -0.000077136 15 6 -0.000077294 0.000000118 -0.000024620 16 6 -0.000194367 0.000000400 -0.000100303 17 1 0.000000405 -0.000000018 0.000004503 18 1 -0.000003867 0.000000056 -0.000011418 19 8 -0.000169579 -0.000004343 -0.000077852 20 1 0.000009907 0.000000477 0.000003958 21 1 0.000007989 0.000000266 0.000001321 22 1 -0.000021084 0.000001321 -0.000008845 23 1 -0.000021201 -0.000001384 -0.000008858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194367 RMS 0.000065316 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 = 0.011447343 at pt 288 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34630 # 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 0.882917 0.729763 1.561227 2 6 0 1.557882 1.420786 0.630849 3 6 0 2.358306 0.772515 -0.459169 4 6 0 2.361238 -0.770535 -0.458651 5 6 0 1.557918 -1.421130 0.627839 6 6 0 0.882271 -0.732094 1.559195 7 1 0 0.310837 1.223353 2.343671 8 1 0 1.562115 2.509471 0.615287 9 1 0 1.981352 1.136892 -1.437523 10 1 0 1.991038 -1.136886 -1.438794 11 1 0 1.561257 -2.509770 0.609295 12 1 0 0.308598 -1.227355 2.339415 13 6 0 -1.187995 -0.671766 -1.403668 14 8 0 -2.001496 -1.167041 -0.372861 15 6 0 -2.506922 -0.000935 0.342544 16 6 0 -1.188717 0.673697 -1.402747 17 1 0 -3.601520 -0.001457 0.273464 18 1 0 -2.075228 -0.001415 1.352555 19 8 0 -2.002700 1.166692 -0.371222 20 1 0 3.409117 -1.131623 -0.382519 21 1 0 3.405195 1.137531 -0.388994 22 1 0 -0.732448 -1.448008 -1.977354 23 1 0 -0.734119 1.451221 -1.975443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.502119 1.499691 0.000000 4 C 2.918258 2.575709 1.543053 0.000000 5 C 2.439914 2.841918 2.575711 1.499685 0.000000 6 C 1.461859 2.439912 2.918274 2.502104 1.341154 7 H 1.087716 2.127878 3.500186 4.004091 3.390072 8 H 2.126845 1.088804 2.192121 3.542652 3.930624 9 H 3.219442 2.130277 1.109973 2.177334 3.314889 10 H 3.703030 3.318544 2.177238 1.109929 2.130577 11 H 3.443965 3.930617 3.542640 2.192126 1.088803 12 H 2.183056 3.390069 4.004105 3.500169 2.127873 13 C 3.878603 4.007228 3.943892 3.674217 3.496942 14 O 3.957070 4.513697 4.772547 4.381555 3.706129 15 C 3.675611 4.315906 4.991134 4.993314 4.315238 16 C 3.616622 3.498209 3.671713 3.947063 4.006942 17 H 4.722625 5.363761 6.054363 6.056563 5.362914 18 H 3.054307 3.967746 4.851550 4.853272 3.967437 19 O 3.500293 3.707622 4.379668 4.775400 4.513640 20 H 3.691150 3.311914 2.176194 1.110959 2.128750 21 H 3.214268 2.129055 1.110917 2.176101 3.315589 22 H 4.457986 4.503145 4.097361 3.512310 3.468938 23 H 3.955166 3.470872 3.510388 4.100987 4.503433 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.443965 2.491407 0.000000 9 H 3.698838 4.134674 2.504748 0.000000 10 H 3.221980 4.764541 4.207035 2.273799 0.000000 11 H 2.126844 4.302072 5.019245 4.202866 2.502836 12 H 1.087716 2.450713 4.302068 4.759520 4.136864 13 C 3.614996 4.458758 4.664714 3.649268 3.213070 14 O 3.498304 4.294230 5.214643 4.722785 4.132487 15 C 3.674434 3.666491 4.788903 4.960634 4.969426 16 C 3.877930 4.072645 3.874223 3.203919 3.659283 17 H 4.721367 4.592651 5.751932 5.949099 5.957996 18 H 3.053423 2.859314 4.480890 5.053328 5.061170 19 O 3.956634 3.567396 3.934992 4.124386 4.732454 20 H 3.211671 4.751565 4.202927 2.880573 1.768246 21 H 3.695414 4.129150 2.507538 1.768259 2.876612 22 H 3.953103 5.186123 5.258179 3.786534 2.793603 23 H 4.457941 4.449562 3.620009 2.786027 3.796415 11 12 13 14 15 11 H 0.000000 12 H 2.491396 0.000000 13 C 3.871519 4.069292 0.000000 14 O 3.932017 3.563230 1.403440 0.000000 15 C 4.787012 3.663162 2.288851 1.458446 0.000000 16 C 4.663168 4.456426 1.345464 2.260441 2.288850 17 H 5.749667 4.589117 3.014496 2.082402 1.096775 18 H 4.479766 2.856475 2.972090 2.083550 1.098400 19 O 5.213403 4.291982 2.260446 2.333734 1.458442 20 H 2.509497 4.126900 4.731559 5.410737 6.066605 21 H 4.207077 4.756660 5.039893 5.877382 6.065013 22 H 3.616514 4.446004 1.067328 2.064902 3.259555 23 H 5.257287 5.184595 2.244995 3.321116 3.259547 16 17 18 19 20 16 C 0.000000 17 H 3.014488 0.000000 18 H 2.972098 1.869224 0.000000 19 O 1.403444 2.082406 2.083540 0.000000 20 H 5.043820 7.131382 5.862243 5.879638 0.000000 21 H 4.727247 7.129530 5.862187 5.408003 2.269167 22 H 2.244991 3.923042 3.870914 3.321122 4.449287 23 H 1.067325 3.922989 3.870955 2.064892 5.135649 21 22 23 21 H 0.000000 22 H 5.131081 0.000000 23 H 4.444000 2.899230 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388342 0.7713060 0.7488564 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7275510810 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 0.000003 -0.000025 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561797516189E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114210 -0.000000261 0.000057483 2 6 0.000110777 0.000000050 0.000053201 3 6 0.000087814 0.000000729 0.000037149 4 6 0.000102956 0.000000374 0.000048324 5 6 0.000103236 -0.000000472 0.000048873 6 6 0.000106306 -0.000000166 0.000051607 7 1 0.000010732 -0.000000117 0.000005225 8 1 0.000010044 -0.000000250 0.000005032 9 1 0.000005768 -0.000001440 0.000005449 10 1 0.000010120 -0.000000774 0.000004062 11 1 0.000008459 -0.000000012 0.000003973 12 1 0.000008812 -0.000000096 0.000004198 13 6 -0.000161758 -0.000000015 -0.000081391 14 8 -0.000134570 0.000005025 -0.000062427 15 6 -0.000060032 0.000000236 -0.000019598 16 6 -0.000162632 0.000000513 -0.000082116 17 1 0.000002129 -0.000000023 0.000003886 18 1 -0.000003451 0.000000095 -0.000010762 19 8 -0.000136622 -0.000004522 -0.000063591 20 1 0.000008732 0.000000881 0.000004692 21 1 0.000005450 0.000000391 0.000000203 22 1 -0.000018147 0.000001435 -0.000006738 23 1 -0.000018333 -0.000001580 -0.000006734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162632 RMS 0.000053418 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 = 0.014541161 at pt 385 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60419 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 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 0.636436 0.697205 1.452083 2 6 0 1.015056 1.352587 0.274961 3 6 0 2.119053 0.772406 -0.577889 4 6 0 2.120044 -0.770371 -0.578768 5 6 0 1.016922 -1.352931 0.273399 6 6 0 0.637110 -0.699543 1.451083 7 1 0 0.186564 1.250024 2.271508 8 1 0 0.871200 2.428881 0.186496 9 1 0 2.059289 1.158128 -1.612714 10 1 0 2.060741 -1.155006 -1.614044 11 1 0 0.873562 -2.429078 0.182897 12 1 0 0.187389 -1.253902 2.269581 13 6 0 -0.571827 -0.705852 -0.949268 14 8 0 -1.710712 -1.164008 -0.249544 15 6 0 -2.365215 -0.000836 0.323565 16 6 0 -0.572059 0.707566 -0.947881 17 1 0 -3.410775 -0.001038 -0.009129 18 1 0 -2.199606 -0.001686 1.408881 19 8 0 -1.711735 1.163701 -0.247724 20 1 0 3.091574 -1.136372 -0.184149 21 1 0 3.090097 1.139201 -0.182842 22 1 0 -0.270964 -1.406154 -1.707286 23 1 0 -0.272612 1.409120 -1.705421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399462 0.000000 3 C 2.514875 1.510885 0.000000 4 C 2.911911 2.541023 1.542777 0.000000 5 C 2.395229 2.705518 2.540953 1.510775 0.000000 6 C 1.396748 2.395275 2.911961 2.514837 1.399326 7 H 1.086025 2.164051 3.475874 3.993045 3.384865 8 H 2.157667 1.089464 2.210279 3.518587 3.785616 9 H 3.410270 2.165999 1.105991 2.189028 3.308983 10 H 3.854927 3.309050 2.189048 1.106009 2.165911 11 H 3.382412 3.785431 3.518458 2.210240 1.089420 12 H 2.162583 3.384867 3.993161 3.475924 2.163949 13 C 3.032318 2.872996 3.092573 2.718015 2.106596 14 O 3.445105 3.746754 4.304023 3.864974 2.783729 15 C 3.281877 3.641476 4.638877 4.639389 3.642736 16 C 2.687079 2.104834 2.717201 3.093212 2.874375 17 H 4.359197 4.636916 5.612549 5.613049 4.638097 18 H 2.921206 3.667953 4.816356 4.816741 3.668956 19 O 2.936131 2.782853 3.864849 4.304969 3.748410 20 H 3.473753 3.273778 2.178132 1.110654 2.135516 21 H 2.981408 2.135629 1.110643 2.178125 3.273673 22 H 3.902449 3.632327 3.425470 2.719318 2.363175 23 H 3.361997 2.362879 2.719705 3.427000 3.634219 6 7 8 9 10 6 C 0.000000 7 H 2.162614 0.000000 8 H 3.382457 2.491125 0.000000 9 H 3.854917 4.313087 2.502704 0.000000 10 H 3.410158 4.939050 4.183443 2.313134 0.000000 11 H 2.157661 4.286030 4.857961 4.183087 2.502329 12 H 1.086049 2.503927 4.285993 4.939040 4.312977 13 C 2.687611 3.843697 3.633021 3.292014 2.752105 14 O 2.936005 3.972771 4.445813 4.632867 4.010711 15 C 3.282292 3.445389 4.049283 4.966750 4.967446 16 C 3.032668 3.351751 2.516492 2.751182 3.293112 17 H 4.359530 4.439292 4.927279 5.816936 5.817636 18 H 2.921599 2.829260 4.102649 5.349148 5.349652 19 O 3.445968 3.155554 2.908742 4.010468 4.634092 20 H 2.981476 4.490458 4.216452 2.893292 1.762828 21 H 3.473880 3.803501 2.592912 1.762798 2.893319 22 H 3.361428 4.805769 4.427013 3.466203 2.347045 23 H 3.903533 4.006510 2.434659 2.347201 3.468087 11 12 13 14 15 11 H 0.000000 12 H 2.491209 0.000000 13 C 2.518026 3.352276 0.000000 14 O 2.909618 3.155449 1.413003 0.000000 15 C 4.050410 3.445713 2.309413 1.452514 0.000000 16 C 3.634146 3.843980 1.413420 2.299347 2.309505 17 H 4.928265 4.439479 3.072499 2.073768 1.097216 18 H 4.103612 2.829593 2.950657 2.083359 1.097879 19 O 4.447163 3.973450 2.299301 2.327710 1.452431 20 H 2.593336 3.803800 3.767130 4.802811 5.596763 21 H 4.216564 4.490773 4.171489 5.325128 5.596120 22 H 2.434975 4.006088 1.074957 2.063134 3.238080 23 H 4.428456 4.806655 2.265923 3.287659 3.237862 16 17 18 19 20 16 C 0.000000 17 H 3.072732 0.000000 18 H 2.950639 1.864855 0.000000 19 O 1.413202 2.073712 2.083383 0.000000 20 H 4.172002 6.603042 5.641085 5.325989 0.000000 21 H 3.766030 6.602398 5.640582 4.802333 2.275574 22 H 2.266091 3.836210 3.924626 3.287902 3.701269 23 H 1.075041 3.835886 3.924609 2.063053 4.484590 21 22 23 21 H 0.000000 22 H 4.483246 0.000000 23 H 3.701204 2.815275 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574128 1.0844569 0.9968355 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3016384689 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= -0.012770 0.000003 -0.007458 Rot= 0.999999 -0.000014 0.001651 0.000006 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736248367593E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-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=7.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-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 -0.001357792 -0.005105299 0.003279171 2 6 -0.010122634 -0.002757967 -0.011245367 3 6 0.000684656 0.000116470 0.000138397 4 6 0.000697259 -0.000109755 0.000122980 5 6 -0.010128249 0.002760103 -0.011246697 6 6 -0.001368016 0.005112599 0.003309760 7 1 0.000798203 0.000160452 0.000276747 8 1 -0.000007732 -0.000076491 0.000067890 9 1 0.000228920 -0.000028551 -0.000024022 10 1 0.000230048 0.000032752 -0.000018744 11 1 -0.000006498 0.000074406 0.000071942 12 1 0.000805451 -0.000159556 0.000281215 13 6 0.010695703 -0.007255317 0.009103726 14 8 -0.000041579 0.000483355 -0.000699745 15 6 0.000657380 -0.000000916 -0.000324878 16 6 0.010688244 0.007243363 0.009127614 17 1 0.000063120 0.000000531 -0.000044091 18 1 0.000008707 -0.000000328 -0.000017466 19 8 -0.000016767 -0.000483917 -0.000693722 20 1 -0.000087842 -0.000048500 0.000176588 21 1 -0.000091116 0.000049080 0.000181294 22 1 -0.001171059 0.000725084 -0.000915971 23 1 -0.001158406 -0.000731600 -0.000906621 ------------------------------------------------------------------- Cartesian Forces: Max 0.011246697 RMS 0.003921182 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 = 0.000013428 at pt 48 Maximum DWI gradient std dev = 0.024003969 at pt 34 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 0.25790 # 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 0.634894 0.691326 1.455817 2 6 0 1.003114 1.349284 0.261893 3 6 0 2.119917 0.772542 -0.577703 4 6 0 2.120914 -0.770498 -0.578593 5 6 0 1.004972 -1.349616 0.260334 6 6 0 0.635564 -0.693660 1.454841 7 1 0 0.197645 1.252734 2.276021 8 1 0 0.871414 2.428401 0.187631 9 1 0 2.062465 1.157637 -1.613233 10 1 0 2.063921 -1.154485 -1.614565 11 1 0 0.873776 -2.428605 0.184056 12 1 0 0.198553 -1.256599 2.274150 13 6 0 -0.559369 -0.714011 -0.938426 14 8 0 -1.710795 -1.163593 -0.250152 15 6 0 -2.364415 -0.000837 0.323181 16 6 0 -0.559605 0.715702 -0.937016 17 1 0 -3.409960 -0.001028 -0.009748 18 1 0 -2.199492 -0.001689 1.408636 19 8 0 -1.711798 1.163286 -0.248326 20 1 0 3.090552 -1.137090 -0.181805 21 1 0 3.089054 1.139925 -0.180456 22 1 0 -0.286593 -1.398408 -1.722945 23 1 0 -0.288105 1.401344 -1.720998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412073 0.000000 3 C 2.519344 1.511556 0.000000 4 C 2.912733 2.539561 1.543040 0.000000 5 C 2.394072 2.698900 2.539480 1.511457 0.000000 6 C 1.384987 2.394126 2.912779 2.519330 1.411944 7 H 1.085863 2.171362 3.474112 3.992650 3.389247 8 H 2.163716 1.089658 2.210513 3.518708 3.781076 9 H 3.416793 2.162186 1.106310 2.188973 3.303764 10 H 3.856991 3.303825 2.188984 1.106315 2.162104 11 H 3.377634 3.780903 3.518591 2.210499 1.089609 12 H 2.157423 3.389265 3.992757 3.474177 2.171271 13 C 3.022191 2.852947 3.085212 2.704920 2.070793 14 O 3.442864 3.733904 4.304679 3.865798 2.769583 15 C 3.279910 3.628613 4.638851 4.639370 3.629865 16 C 2.674523 2.069033 2.704103 3.085845 2.854309 17 H 4.357532 4.623024 5.612533 5.613042 4.624204 18 H 2.918260 3.660168 4.816873 4.817267 3.661161 19 O 2.938335 2.768693 3.865644 4.305610 3.735538 20 H 3.472056 3.276632 2.178431 1.109967 2.142498 21 H 2.983544 2.142580 1.109956 2.178422 3.276508 22 H 3.914161 3.626670 3.437425 2.738596 2.367259 23 H 3.383520 2.366814 2.738811 3.438802 3.628430 6 7 8 9 10 6 C 0.000000 7 H 2.157443 0.000000 8 H 3.377679 2.489484 0.000000 9 H 3.856997 4.314266 2.505305 0.000000 10 H 3.416696 4.941087 4.184143 2.312123 0.000000 11 H 2.163717 4.287857 4.857008 4.183821 2.504968 12 H 1.085885 2.509333 4.287835 4.941097 4.314177 13 C 2.675071 3.843673 3.631790 3.291268 2.744600 14 O 2.938237 3.982753 4.445433 4.635039 4.013749 15 C 3.280325 3.456758 4.048476 4.968805 4.969499 16 C 3.022533 3.344463 2.499197 2.743688 3.292348 17 H 4.357870 4.451008 4.926586 5.819029 5.819731 18 H 2.918648 2.841161 4.102031 5.351636 5.352137 19 O 3.443709 3.166433 2.909219 4.013485 4.636240 20 H 2.983656 4.485653 4.215897 2.893393 1.762690 21 H 3.472152 3.795689 2.591059 1.762682 2.893420 22 H 3.383100 4.822319 4.431224 3.473252 2.365621 23 H 3.915120 4.029168 2.458087 2.365625 3.474998 11 12 13 14 15 11 H 0.000000 12 H 2.489581 0.000000 13 C 2.500740 3.345070 0.000000 14 O 2.910120 3.166443 1.414789 0.000000 15 C 4.049603 3.457170 2.314835 1.451871 0.000000 16 C 3.632911 3.844002 1.429714 2.308413 2.314922 17 H 4.927583 4.451293 3.081665 2.072803 1.097272 18 H 4.102986 2.841573 2.950612 2.083368 1.097913 19 O 4.446776 3.983486 2.308371 2.326879 1.451796 20 H 2.591518 3.796005 3.751453 4.801907 5.594886 21 H 4.216009 4.485912 4.162041 5.324434 5.594221 22 H 2.458539 4.028926 1.076232 2.062185 3.233756 23 H 4.432573 4.823142 2.271725 3.281210 3.233550 16 17 18 19 20 16 C 0.000000 17 H 3.081891 0.000000 18 H 2.950587 1.864684 0.000000 19 O 1.414982 2.072753 2.083395 0.000000 20 H 4.162550 6.601280 5.639433 5.325290 0.000000 21 H 3.750341 6.600613 5.638902 4.801388 2.277016 22 H 2.271933 3.826635 3.926424 3.281461 3.721359 23 H 1.076312 3.826357 3.926387 2.062120 4.497564 21 22 23 21 H 0.000000 22 H 4.496376 0.000000 23 H 3.721130 2.799753 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604333 1.0870793 0.9990275 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4172647636 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= -0.000036 0.000000 -0.000186 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111918297791E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.67D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.51D-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 -0.002606339 -0.008976743 0.006213602 2 6 -0.021182501 -0.005890416 -0.022578944 3 6 0.001429869 0.000202921 0.000266704 4 6 0.001431471 -0.000195265 0.000260094 5 6 -0.021170045 0.005913280 -0.022556949 6 6 -0.002608477 0.008972870 0.006237267 7 1 0.001687807 0.000392392 0.000631929 8 1 0.000006076 -0.000134139 0.000151989 9 1 0.000492435 -0.000085214 -0.000078364 10 1 0.000491519 0.000087048 -0.000078865 11 1 0.000002532 0.000134858 0.000150693 12 1 0.001693090 -0.000390539 0.000635006 13 6 0.021879213 -0.014011704 0.018788437 14 8 -0.000070608 0.000993317 -0.001424025 15 6 0.001483911 0.000001075 -0.000689200 16 6 0.021891168 0.013980025 0.018829019 17 1 0.000130050 0.000000834 -0.000096431 18 1 0.000018764 -0.000000364 -0.000032521 19 8 -0.000048259 -0.000993605 -0.001415258 20 1 -0.000188482 -0.000129237 0.000379692 21 1 -0.000189610 0.000128973 0.000382105 22 1 -0.002290975 0.001352776 -0.001989980 23 1 -0.002282609 -0.001353143 -0.001986000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022578944 RMS 0.007928536 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 = 0.000013074 at pt 13 Maximum DWI gradient std dev = 0.010872274 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.51575 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633413 0.686296 1.459351 2 6 0 0.990800 1.345882 0.248867 3 6 0 2.120716 0.772647 -0.577545 4 6 0 2.121714 -0.770600 -0.578438 5 6 0 0.992666 -1.346200 0.247320 6 6 0 0.634082 -0.688633 1.458387 7 1 0 0.209375 1.255673 2.280635 8 1 0 0.871481 2.427709 0.188613 9 1 0 2.065907 1.157016 -1.613804 10 1 0 2.067356 -1.153853 -1.615139 11 1 0 0.873816 -2.427907 0.185025 12 1 0 0.210314 -1.259527 2.278783 13 6 0 -0.546743 -0.721981 -0.927506 14 8 0 -1.710810 -1.163153 -0.250764 15 6 0 -2.363522 -0.000837 0.322781 16 6 0 -0.546973 0.723654 -0.926074 17 1 0 -3.409043 -0.001023 -0.010436 18 1 0 -2.199356 -0.001691 1.408409 19 8 0 -1.711804 1.162846 -0.248935 20 1 0 3.089176 -1.138058 -0.179093 21 1 0 3.087671 1.140890 -0.177730 22 1 0 -0.301822 -1.389797 -1.737315 23 1 0 -0.303286 1.392730 -1.735337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424097 0.000000 3 C 2.523583 1.512701 0.000000 4 C 2.913790 2.538286 1.543248 0.000000 5 C 2.393559 2.692083 2.538191 1.512595 0.000000 6 C 1.374930 2.393625 2.913836 2.523574 1.423959 7 H 1.085590 2.178726 3.472136 3.992133 3.393768 8 H 2.168864 1.090054 2.210614 3.518612 3.776311 9 H 3.423141 2.158950 1.106605 2.188790 3.298745 10 H 3.859382 3.298812 2.188801 1.106610 2.158868 11 H 3.373420 3.776142 3.518497 2.210609 1.089998 12 H 2.153302 3.393800 3.992240 3.472206 2.178630 13 C 3.012159 2.832658 3.077617 2.691631 2.034612 14 O 3.440979 3.720697 4.305195 3.866486 2.755064 15 C 3.278042 3.615327 4.638669 4.639189 3.616586 16 C 2.661759 2.032831 2.690806 3.078236 2.834014 17 H 4.355930 4.608689 5.612344 5.612855 4.609878 18 H 2.915561 3.652066 4.817326 4.817720 3.653058 19 O 2.940303 2.754157 3.866322 4.306117 3.722330 20 H 3.470381 3.279678 2.178870 1.109272 2.149536 21 H 2.984975 2.149622 1.109260 2.178861 3.279533 22 H 3.924730 3.619355 3.448177 2.756797 2.369890 23 H 3.403305 2.369371 2.756950 3.449498 3.621072 6 7 8 9 10 6 C 0.000000 7 H 2.153322 0.000000 8 H 3.373466 2.487692 0.000000 9 H 3.859391 4.315449 2.507991 0.000000 10 H 3.423049 4.943173 4.184641 2.310870 0.000000 11 H 2.168870 4.289735 4.855619 4.184321 2.507657 12 H 1.085610 2.515201 4.289717 4.943191 4.315368 13 C 2.662320 3.843827 3.630101 3.290528 2.737310 14 O 2.940219 3.993221 4.444724 4.637311 4.016982 15 C 3.278459 3.468690 4.047355 4.970998 4.971686 16 C 3.012491 3.337378 2.481601 2.736405 3.291589 17 H 4.356272 4.463322 4.925571 5.821247 5.821944 18 H 2.915949 2.853722 4.101210 5.354328 5.354824 19 O 3.441817 3.177778 2.909414 4.016715 4.638497 20 H 2.985098 4.480342 4.215220 2.893586 1.762553 21 H 3.470466 3.786994 2.588747 1.762546 2.893619 22 H 3.402949 4.837743 4.433869 3.479605 2.384030 23 H 3.925635 4.050882 2.480493 2.383990 3.481304 11 12 13 14 15 11 H 0.000000 12 H 2.487804 0.000000 13 C 2.483122 3.338021 0.000000 14 O 2.910294 3.177832 1.416921 0.000000 15 C 4.048457 3.469132 2.320335 1.451195 0.000000 16 C 3.631187 3.844165 1.445636 2.317456 2.320426 17 H 4.926545 4.463642 3.090883 2.071786 1.097337 18 H 4.102143 2.854157 2.950669 2.083393 1.097970 19 O 4.446039 3.993969 2.317412 2.326000 1.451121 20 H 2.589230 3.787315 3.735392 4.800587 5.592590 21 H 4.215337 4.480586 4.152279 5.323474 5.591919 22 H 2.480966 4.050716 1.077847 2.060692 3.228593 23 H 4.435158 4.838535 2.276810 3.273777 3.228382 16 17 18 19 20 16 C 0.000000 17 H 3.091115 0.000000 18 H 2.950645 1.864528 0.000000 19 O 1.417124 2.071736 2.083420 0.000000 20 H 4.152774 6.599102 5.637381 5.324326 0.000000 21 H 3.734266 6.598427 5.636841 4.800054 2.278949 22 H 2.277034 3.816494 3.927219 3.274036 3.740361 23 H 1.077939 3.816222 3.927165 2.060622 4.509500 21 22 23 21 H 0.000000 22 H 4.508364 0.000000 23 H 3.740074 2.782528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634632 1.0897978 1.0012484 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5436170580 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173134687171E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=8.00D-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=2.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.71D-08 Max=4.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.76D-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 -0.003407010 -0.010456801 0.007886279 2 6 -0.030312477 -0.008552122 -0.030994063 3 6 0.001778643 0.000219455 0.000295470 4 6 0.001779344 -0.000210817 0.000289789 5 6 -0.030297463 0.008586425 -0.030966150 6 6 -0.003406775 0.010450808 0.007914264 7 1 0.002458516 0.000605224 0.000904718 8 1 -0.000026385 -0.000205459 0.000167073 9 1 0.000749447 -0.000139256 -0.000124542 10 1 0.000747922 0.000141266 -0.000124946 11 1 -0.000032313 0.000206308 0.000164008 12 1 0.002463825 -0.000602999 0.000908032 13 6 0.030710553 -0.018578832 0.026366784 14 8 0.000127312 0.001450224 -0.001987872 15 6 0.002317750 0.000001864 -0.001006966 16 6 0.030722256 0.018536383 0.026413265 17 1 0.000198012 0.000000993 -0.000146703 18 1 0.000031000 -0.000000432 -0.000045080 19 8 0.000153263 -0.001450894 -0.001978791 20 1 -0.000338924 -0.000226989 0.000612133 21 1 -0.000340112 0.000226219 0.000614616 22 1 -0.003042697 0.001938581 -0.002583700 23 1 -0.003033688 -0.001939151 -0.002577618 ------------------------------------------------------------------- Cartesian Forces: Max 0.030994063 RMS 0.010980739 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 = 0.000017672 at pt 28 Maximum DWI gradient std dev = 0.006652367 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.77360 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632038 0.682240 1.462484 2 6 0 0.977975 1.342240 0.235994 3 6 0 2.121387 0.772722 -0.577440 4 6 0 2.122386 -0.770672 -0.578335 5 6 0 0.979845 -1.342543 0.234457 6 6 0 0.632708 -0.684579 1.461531 7 1 0 0.221818 1.258864 2.285254 8 1 0 0.871158 2.426700 0.189227 9 1 0 2.069810 1.156303 -1.614435 10 1 0 2.071251 -1.153130 -1.615771 11 1 0 0.873462 -2.426893 0.185623 12 1 0 0.222781 -1.262707 2.283418 13 6 0 -0.533876 -0.729509 -0.916401 14 8 0 -1.710719 -1.162684 -0.251387 15 6 0 -2.362497 -0.000836 0.322351 16 6 0 -0.534103 0.731163 -0.914952 17 1 0 -3.407999 -0.001018 -0.011197 18 1 0 -2.199183 -0.001693 1.408179 19 8 0 -1.711705 1.162376 -0.249555 20 1 0 3.087253 -1.139311 -0.175767 21 1 0 3.085742 1.142139 -0.174393 22 1 0 -0.316329 -1.380381 -1.750053 23 1 0 -0.317750 1.383313 -1.748043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435113 0.000000 3 C 2.527377 1.514403 0.000000 4 C 2.914967 2.537164 1.543394 0.000000 5 C 2.393484 2.684784 2.537054 1.514288 0.000000 6 C 1.366820 2.393563 2.915012 2.527371 1.434967 7 H 1.085231 2.185908 3.469829 3.991405 3.398189 8 H 2.172902 1.090712 2.210542 3.518225 3.771081 9 H 3.429191 2.156562 1.106866 2.188492 3.294034 10 H 3.862068 3.294110 2.188505 1.106871 2.156477 11 H 3.369772 3.770917 3.518113 2.210545 1.090649 12 H 2.150406 3.398236 3.991514 3.469903 2.185808 13 C 3.001913 2.811734 3.069530 2.678005 1.997908 14 O 3.439420 3.706920 4.305479 3.866945 2.739987 15 C 3.276238 3.601397 4.638236 4.638756 3.602659 16 C 2.648486 1.996114 2.677176 3.070139 2.813083 17 H 4.354363 4.593715 5.611900 5.612412 4.594911 18 H 2.913165 3.643420 4.817648 4.818042 3.644410 19 O 2.941894 2.739067 3.866773 4.306393 3.708548 20 H 3.468428 3.282788 2.179475 1.108569 2.156561 21 H 2.985220 2.156650 1.108556 2.179465 3.282622 22 H 3.933725 3.610023 3.457360 2.773445 2.370607 23 H 3.420684 2.370019 2.773540 3.458631 3.611696 6 7 8 9 10 6 C 0.000000 7 H 2.150423 0.000000 8 H 3.369818 2.485722 0.000000 9 H 3.862082 4.316615 2.510751 0.000000 10 H 3.429102 4.945313 4.184905 2.309434 0.000000 11 H 2.172915 4.291607 4.853595 4.184584 2.510416 12 H 1.085251 2.521572 4.291591 4.945339 4.316541 13 C 2.649056 3.843864 3.627422 3.289790 2.730433 14 O 2.941823 4.004140 4.443412 4.639827 4.020564 15 C 3.276658 3.481166 4.045637 4.973475 4.974156 16 C 3.002240 3.330346 2.463496 2.729539 3.290833 17 H 4.354710 4.476222 4.923938 5.823757 5.824449 18 H 2.913553 2.866969 4.099992 5.357373 5.357863 19 O 3.440252 3.189526 2.908990 4.020296 4.640999 20 H 2.985350 4.474214 4.214349 2.893925 1.762402 21 H 3.468504 3.776977 2.585866 1.762396 2.893963 22 H 3.420392 4.851692 4.434501 3.485228 2.402127 23 H 3.934579 4.071131 2.501034 2.402046 3.486885 11 12 13 14 15 11 H 0.000000 12 H 2.485851 0.000000 13 C 2.464989 3.331017 0.000000 14 O 2.909845 3.189618 1.419452 0.000000 15 C 4.046712 3.481632 2.325795 1.450476 0.000000 16 C 3.628473 3.844211 1.460672 2.326241 2.325890 17 H 4.924887 4.476570 3.100109 2.070729 1.097419 18 H 4.100901 2.867422 2.950701 2.083424 1.098041 19 O 4.444696 4.004899 2.326197 2.325061 1.450403 20 H 2.586375 3.777303 3.718743 4.798625 5.589635 21 H 4.214473 4.474446 4.141893 5.322046 5.588959 22 H 2.501525 4.071040 1.079785 2.058571 3.222546 23 H 4.435732 4.852450 2.280867 3.265339 3.222327 16 17 18 19 20 16 C 0.000000 17 H 3.100345 0.000000 18 H 2.950679 1.864367 0.000000 19 O 1.419663 2.070680 2.083453 0.000000 20 H 4.142377 6.596294 5.634667 5.322895 0.000000 21 H 3.717608 6.595614 5.634122 4.798079 2.281451 22 H 2.281104 3.805875 3.926875 3.265606 3.757773 23 H 1.079884 3.805607 3.926802 2.058492 4.519926 21 22 23 21 H 0.000000 22 H 4.518838 0.000000 23 H 3.757432 2.763695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667766 1.0927133 1.0035736 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6931909158 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250294815867E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=4.01D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.42D-06 Max=6.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003727802 -0.009916643 0.008190894 2 6 -0.037024696 -0.010683291 -0.036085315 3 6 0.001674309 0.000172339 0.000207173 4 6 0.001675291 -0.000162894 0.000202102 5 6 -0.037017828 0.010726696 -0.036060885 6 6 -0.003724078 0.009911490 0.008221828 7 1 0.003051186 0.000771597 0.001063302 8 1 -0.000134133 -0.000307432 0.000094698 9 1 0.000991732 -0.000177895 -0.000155796 10 1 0.000989861 0.000180192 -0.000156107 11 1 -0.000141498 0.000308506 0.000090745 12 1 0.003056834 -0.000768869 0.001066736 13 6 0.036725816 -0.020611149 0.031555404 14 8 0.000599717 0.001819489 -0.002369692 15 6 0.003106734 0.000002011 -0.001268530 16 6 0.036727615 0.020556887 0.031598595 17 1 0.000263370 0.000001127 -0.000189834 18 1 0.000045381 -0.000000426 -0.000055224 19 8 0.000630053 -0.001820517 -0.002361133 20 1 -0.000535558 -0.000331393 0.000874148 21 1 -0.000536919 0.000330081 0.000876808 22 1 -0.003353057 0.002415051 -0.002673489 23 1 -0.003342329 -0.002414958 -0.002666429 ------------------------------------------------------------------- Cartesian Forces: Max 0.037024696 RMS 0.012955901 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 = 0.000015468 at pt 45 Maximum DWI gradient std dev = 0.004615208 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.03145 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630774 0.679059 1.465180 2 6 0 0.964664 1.338355 0.223305 3 6 0 2.121886 0.772766 -0.577391 4 6 0 2.122884 -0.770712 -0.578288 5 6 0 0.966534 -1.338643 0.221776 6 6 0 0.631446 -0.681399 1.464238 7 1 0 0.234935 1.262271 2.289783 8 1 0 0.870306 2.425338 0.189346 9 1 0 2.074221 1.155552 -1.615096 10 1 0 2.075655 -1.152369 -1.616434 11 1 0 0.872579 -2.425525 0.185725 12 1 0 0.235922 -1.266103 2.287961 13 6 0 -0.520814 -0.736533 -0.905121 14 8 0 -1.710489 -1.162185 -0.252018 15 6 0 -2.361329 -0.000835 0.321888 16 6 0 -0.521043 0.738167 -0.903659 17 1 0 -3.406817 -0.001014 -0.012033 18 1 0 -2.198969 -0.001695 1.407940 19 8 0 -1.711466 1.161877 -0.250184 20 1 0 3.084692 -1.140838 -0.171718 21 1 0 3.083176 1.143659 -0.170333 22 1 0 -0.329746 -1.370299 -1.760909 23 1 0 -0.331121 1.373233 -1.758869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445132 0.000000 3 C 2.530670 1.516630 0.000000 4 C 2.916161 2.536177 1.543479 0.000000 5 C 2.393723 2.676999 2.536051 1.516507 0.000000 6 C 1.360459 2.393816 2.916207 2.530668 1.444980 7 H 1.084802 2.192857 3.467115 3.990389 3.402447 8 H 2.175918 1.091599 2.210278 3.517521 3.765350 9 H 3.434922 2.155053 1.107081 2.188112 3.289692 10 H 3.864991 3.289779 2.188126 1.107086 2.154962 11 H 3.366588 3.765194 3.517411 2.210291 1.091531 12 H 2.148612 3.402509 3.990500 3.467192 2.192756 13 C 2.991384 2.790188 3.060924 2.664044 1.960774 14 O 3.438089 3.692570 4.305461 3.867099 2.724347 15 C 3.274455 3.586834 4.637497 4.638016 3.588094 16 C 2.634686 1.958979 2.663216 3.061525 2.791527 17 H 4.352792 4.578115 5.611142 5.611655 4.579313 18 H 2.911038 3.634235 4.817791 4.818185 3.635220 19 O 2.943072 2.723419 3.866918 4.306367 3.694188 20 H 3.466003 3.285873 2.180241 1.107865 2.163460 21 H 2.984130 2.163550 1.107852 2.180230 3.285688 22 H 3.940827 3.598529 3.464670 2.788098 2.369047 23 H 3.435347 2.368394 2.788134 3.465893 3.600157 6 7 8 9 10 6 C 0.000000 7 H 2.148627 0.000000 8 H 3.366633 2.483597 0.000000 9 H 3.865009 4.317690 2.513519 0.000000 10 H 3.434836 4.947451 4.184937 2.307922 0.000000 11 H 2.175940 4.293424 4.850865 4.184616 2.513184 12 H 1.084821 2.528375 4.293409 4.947485 4.317621 13 C 2.635262 3.843668 3.623603 3.289112 2.724067 14 O 2.943017 4.015397 4.441354 4.642619 4.024501 15 C 3.274879 3.494086 4.043185 4.976268 4.976941 16 C 2.991711 3.323290 2.444802 2.723187 3.290139 17 H 4.353144 4.489611 4.921535 5.826597 5.827282 18 H 2.911428 2.880824 4.098280 5.360794 5.361277 19 O 3.438917 3.201561 2.907759 4.024233 4.643776 20 H 2.984268 4.467106 4.213251 2.894443 1.762241 21 H 3.466070 3.765463 2.582414 1.762235 2.894486 22 H 3.435120 4.863887 4.432886 3.490020 2.419570 23 H 3.941633 4.089537 2.519105 2.419447 3.491636 11 12 13 14 15 11 H 0.000000 12 H 2.483745 0.000000 13 C 2.446259 3.323983 0.000000 14 O 2.908588 3.201688 1.422339 0.000000 15 C 4.044233 3.494576 2.331157 1.449722 0.000000 16 C 3.624622 3.844025 1.474700 2.334685 2.331253 17 H 4.922458 4.489985 3.109277 2.069647 1.097519 18 H 4.099167 2.881295 2.950667 2.083461 1.098122 19 O 4.442607 4.016166 2.334642 2.324063 1.449651 20 H 2.582950 3.765794 3.701489 4.795900 5.585911 21 H 4.213382 4.467328 4.130833 5.320038 5.585229 22 H 2.519617 4.089521 1.081916 2.055849 3.215712 23 H 4.434061 4.864613 2.283852 3.256010 3.215487 16 17 18 19 20 16 C 0.000000 17 H 3.109513 0.000000 18 H 2.950647 1.864194 0.000000 19 O 1.422556 2.069600 2.083490 0.000000 20 H 4.131310 6.592752 5.631167 5.320882 0.000000 21 H 3.700349 6.592066 5.630615 4.795341 2.284498 22 H 2.284098 3.794980 3.925389 3.256280 3.773137 23 H 1.082019 3.794719 3.925297 2.055761 4.528507 21 22 23 21 H 0.000000 22 H 4.527466 0.000000 23 H 3.772741 2.743534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704594 1.0958574 1.0060302 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8707932921 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337224613518E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=3.55D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.72D-06 Max=5.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.32D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003724654 -0.008415199 0.007590693 2 6 -0.041679778 -0.012312110 -0.038694775 3 6 0.001223734 0.000093403 0.000058303 4 6 0.001224946 -0.000083334 0.000053661 5 6 -0.041689022 0.012363908 -0.038680277 6 6 -0.003716967 0.008412486 0.007622517 7 1 0.003488527 0.000891688 0.001125688 8 1 -0.000296815 -0.000421232 -0.000038767 9 1 0.001211030 -0.000196022 -0.000170821 10 1 0.001209052 0.000198652 -0.000171114 11 1 -0.000305034 0.000422563 -0.000043145 12 1 0.003494565 -0.000888469 0.001129178 13 6 0.040442047 -0.020848235 0.034856812 14 8 0.001286403 0.002105675 -0.002602778 15 6 0.003830914 0.000001833 -0.001476983 16 6 0.040428383 0.020781883 0.034889651 17 1 0.000324009 0.000001207 -0.000225730 18 1 0.000061807 -0.000000372 -0.000063510 19 8 0.001320832 -0.002107171 -0.002595245 20 1 -0.000756515 -0.000428143 0.001147426 21 1 -0.000757928 0.000426224 0.001150154 22 1 -0.003315884 0.002754832 -0.002434108 23 1 -0.003303650 -0.002754066 -0.002426832 ------------------------------------------------------------------- Cartesian Forces: Max 0.041689022 RMS 0.014120547 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 = 0.000011441 at pt 45 Maximum DWI gradient std dev = 0.003377466 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.28930 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629618 0.676610 1.467437 2 6 0 0.950917 1.334251 0.210817 3 6 0 2.122171 0.772781 -0.577396 4 6 0 2.123171 -0.770724 -0.578294 5 6 0 0.952780 -1.334521 0.209290 6 6 0 0.630293 -0.678951 1.466505 7 1 0 0.248707 1.265857 2.294140 8 1 0 0.868824 2.423619 0.188889 9 1 0 2.079155 1.154815 -1.615752 10 1 0 2.080581 -1.151621 -1.617091 11 1 0 0.871065 -2.423800 0.185251 12 1 0 0.249717 -1.269676 2.292330 13 6 0 -0.507620 -0.743034 -0.893687 14 8 0 -1.710089 -1.161656 -0.252653 15 6 0 -2.360010 -0.000835 0.321393 16 6 0 -0.507856 0.744645 -0.892217 17 1 0 -3.405483 -0.001009 -0.012944 18 1 0 -2.198700 -0.001696 1.407687 19 8 0 -1.711058 1.161348 -0.250818 20 1 0 3.081430 -1.142614 -0.166874 21 1 0 3.079909 1.145426 -0.165479 22 1 0 -0.341780 -1.359721 -1.769795 23 1 0 -0.343108 1.362658 -1.767726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454241 0.000000 3 C 2.533437 1.519331 0.000000 4 C 2.917274 2.535310 1.543506 0.000000 5 C 2.394163 2.668774 2.535167 1.519200 0.000000 6 C 1.355561 2.394271 2.917320 2.533438 1.454084 7 H 1.084317 2.199547 3.463915 3.989004 3.406506 8 H 2.178059 1.092676 2.209828 3.516501 3.759133 9 H 3.440332 2.154408 1.107241 2.187683 3.285771 10 H 3.868079 3.285872 2.187698 1.107246 2.154310 11 H 3.363753 3.758986 3.516394 2.209848 1.092604 12 H 2.147744 3.406584 3.989116 3.463996 2.199445 13 C 2.980538 2.768100 3.051810 2.649774 1.923327 14 O 3.436883 3.677677 4.305081 3.866878 2.708163 15 C 3.272648 3.571683 4.636405 4.636925 3.572935 16 C 2.620389 1.921546 2.648952 3.052408 2.769424 17 H 4.351177 4.561931 5.610020 5.610534 4.563125 18 H 2.909133 3.624547 4.817707 4.818101 3.625522 19 O 2.943830 2.707233 3.866689 4.305978 3.679279 20 H 3.462936 3.288860 2.181156 1.107172 2.170133 21 H 2.981631 2.170221 1.107159 2.181146 3.288657 22 H 3.945875 3.584882 3.469933 2.800460 2.365016 23 H 3.447193 2.364306 2.800436 3.471109 3.586460 6 7 8 9 10 6 C 0.000000 7 H 2.147758 0.000000 8 H 3.363798 2.481338 0.000000 9 H 3.868101 4.318578 2.516246 0.000000 10 H 3.440249 4.949514 4.184766 2.306437 0.000000 11 H 2.178091 4.295149 4.847420 4.184444 2.515910 12 H 1.084335 2.535533 4.295135 4.949556 4.318515 13 C 2.620965 3.843164 3.618599 3.288558 2.718280 14 O 2.943790 4.026891 4.438462 4.645691 4.028768 15 C 3.273077 3.507369 4.039913 4.979381 4.980048 16 C 2.980869 3.316159 2.425487 2.717419 3.289571 17 H 4.351536 4.503409 4.918258 5.829766 5.830446 18 H 2.909525 2.895218 4.096013 5.364582 5.365059 19 O 3.437706 3.213784 2.905591 4.028498 4.646833 20 H 2.981775 4.458883 4.211913 2.895165 1.762075 21 H 3.462996 3.752324 2.578420 1.762069 2.895213 22 H 3.447029 4.874207 4.428957 3.493930 2.436075 23 H 3.946635 4.105894 2.534317 2.435909 3.495506 11 12 13 14 15 11 H 0.000000 12 H 2.481503 0.000000 13 C 2.426902 3.316868 0.000000 14 O 2.906393 3.213946 1.425517 0.000000 15 C 4.040933 3.507880 2.336370 1.448942 0.000000 16 C 3.619586 3.843533 1.487680 2.342731 2.336463 17 H 4.919152 4.503809 3.118320 2.068556 1.097632 18 H 4.096876 2.895706 2.950535 2.083502 1.098206 19 O 4.439684 4.027669 2.342694 2.323005 1.448873 20 H 2.578981 3.752657 3.683640 4.792325 5.581338 21 H 4.212051 4.459095 4.119094 5.317359 5.580652 22 H 2.534849 4.105952 1.084145 2.052612 3.208253 23 H 4.430079 4.874903 2.285815 3.245958 3.208025 16 17 18 19 20 16 C 0.000000 17 H 3.118551 0.000000 18 H 2.950515 1.864006 0.000000 19 O 1.425738 2.068510 2.083532 0.000000 20 H 4.119568 6.588399 5.626785 5.318198 0.000000 21 H 3.682503 6.587708 5.626229 4.791753 2.288041 22 H 2.286062 3.784032 3.922853 3.246228 3.786140 23 H 1.084250 3.783780 3.922746 2.052517 4.535039 21 22 23 21 H 0.000000 22 H 4.534043 0.000000 23 H 3.785688 2.722380 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745558 1.0992476 1.0086363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0792992514 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429530730971E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.06D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003538072 -0.006712791 0.006523212 2 6 -0.044661848 -0.013449526 -0.039620299 3 6 0.000539264 0.000006079 -0.000098148 4 6 0.000540079 0.000004473 -0.000102562 5 6 -0.044693181 0.013509842 -0.039620595 6 6 -0.003526842 0.006713247 0.006554248 7 1 0.003803770 0.000970995 0.001116263 8 1 -0.000488678 -0.000528299 -0.000202931 9 1 0.001399688 -0.000193124 -0.000169225 10 1 0.001397832 0.000196104 -0.000169569 11 1 -0.000497405 0.000530005 -0.000207500 12 1 0.003810199 -0.000967337 0.001119706 13 6 0.042386489 -0.020021094 0.036734755 14 8 0.002117895 0.002321064 -0.002723170 15 6 0.004480579 0.000001501 -0.001635884 16 6 0.042354064 0.019942497 0.036752466 17 1 0.000379559 0.000001235 -0.000255551 18 1 0.000080259 -0.000000280 -0.000070221 19 8 0.002155405 -0.002323234 -0.002716882 20 1 -0.000982985 -0.000507865 0.001414371 21 1 -0.000984247 0.000505276 0.001416974 22 1 -0.003042449 0.002961491 -0.002023060 23 1 -0.003029373 -0.002960261 -0.002016400 ------------------------------------------------------------------- Cartesian Forces: Max 0.044693181 RMS 0.014710909 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 = 0.000008369 at pt 45 Maximum DWI gradient std dev = 0.002545017 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54715 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628566 0.674742 1.469269 2 6 0 0.936792 1.329964 0.198536 3 6 0 2.122213 0.772769 -0.577446 4 6 0 2.123212 -0.770709 -0.578346 5 6 0 0.938642 -1.330214 0.197006 6 6 0 0.629245 -0.677082 1.468347 7 1 0 0.263130 1.269586 2.298257 8 1 0 0.866648 2.421567 0.187821 9 1 0 2.084606 1.154142 -1.616361 10 1 0 2.086026 -1.150937 -1.617701 11 1 0 0.868856 -2.421740 0.184166 12 1 0 0.264165 -1.273391 2.296461 13 6 0 -0.494360 -0.749023 -0.882126 14 8 0 -1.709494 -1.161098 -0.253291 15 6 0 -2.358532 -0.000834 0.320868 16 6 0 -0.494609 0.750608 -0.880653 17 1 0 -3.403987 -0.001005 -0.013934 18 1 0 -2.198366 -0.001697 1.407420 19 8 0 -1.710454 1.160789 -0.251454 20 1 0 3.077424 -1.144604 -0.161189 21 1 0 3.075899 1.147406 -0.159785 22 1 0 -0.352241 -1.348811 -1.776751 23 1 0 -0.353521 1.351752 -1.774659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462560 0.000000 3 C 2.535672 1.522445 0.000000 4 C 2.918222 2.534555 1.543478 0.000000 5 C 2.394713 2.660180 2.534395 1.522309 0.000000 6 C 1.351825 2.394836 2.918269 2.535677 1.462401 7 H 1.083791 2.205968 3.460157 3.987173 3.410357 8 H 2.179492 1.093906 2.209211 3.515194 3.752483 9 H 3.445430 2.154586 1.107340 2.187239 3.282309 10 H 3.871263 3.282427 2.187255 1.107346 2.154482 11 H 3.361165 3.752347 3.515089 2.209240 1.093830 12 H 2.147617 3.410451 3.987287 3.460240 2.205869 13 C 2.969365 2.745581 3.042226 2.635230 1.885684 14 O 3.435702 3.662290 4.304289 3.866226 2.691467 15 C 3.270777 3.556002 4.634923 4.635442 3.557239 16 C 2.605650 1.883935 2.634423 3.042825 2.746885 17 H 4.349483 4.545215 5.608490 5.609005 4.546396 18 H 2.907394 3.614407 4.817354 4.817747 3.615367 19 O 2.944171 2.690543 3.866028 4.305176 3.663867 20 H 3.459092 3.291686 2.182205 1.106498 2.176498 21 H 2.977695 2.176580 1.106485 2.182193 3.291469 22 H 3.948847 3.569202 3.473091 2.810382 2.358483 23 H 3.456285 2.357728 2.810302 3.474221 3.570727 6 7 8 9 10 6 C 0.000000 7 H 2.147628 0.000000 8 H 3.361210 2.478958 0.000000 9 H 3.871289 4.319182 2.518901 0.000000 10 H 3.445351 4.951425 4.184445 2.305079 0.000000 11 H 2.179533 4.296763 4.843309 4.184122 2.518565 12 H 1.083808 2.542977 4.296750 4.951474 4.319125 13 C 2.606220 3.842318 3.612446 3.288191 2.713116 14 O 2.944148 4.038547 4.434701 4.649031 4.033323 15 C 3.271212 3.520959 4.035779 4.982800 4.983461 16 C 2.969705 3.308924 2.405569 2.712278 3.289193 17 H 4.349850 4.517563 4.914049 5.833248 5.833922 18 H 2.907790 2.910106 4.093157 5.368711 5.369183 19 O 3.436521 3.226128 2.902409 4.033050 4.650158 20 H 2.977843 4.449431 4.210334 2.896109 1.761913 21 H 3.459145 3.737455 2.573928 1.761908 2.896160 22 H 3.456182 4.882661 4.422780 3.496958 2.451448 23 H 3.949568 4.120153 2.546496 2.451238 3.498496 11 12 13 14 15 11 H 0.000000 12 H 2.479142 0.000000 13 C 2.406932 3.309643 0.000000 14 O 2.903184 3.226325 1.428912 0.000000 15 C 4.036769 3.521492 2.341392 1.448143 0.000000 16 C 3.613401 3.842702 1.499631 2.350350 2.341480 17 H 4.914915 4.517989 3.127173 2.067465 1.097755 18 H 4.093997 2.910612 2.950280 2.083546 1.098294 19 O 4.435890 4.039334 2.350322 2.321887 1.448076 20 H 2.574514 3.737788 3.665225 4.787833 5.575859 21 H 4.210480 4.449634 4.106698 5.313936 5.575170 22 H 2.547048 4.120279 1.086415 2.048977 3.200351 23 H 4.423850 4.883332 2.286855 3.235373 3.200124 16 17 18 19 20 16 C 0.000000 17 H 3.127395 0.000000 18 H 2.950259 1.863804 0.000000 19 O 1.429132 2.067421 2.083577 0.000000 20 H 4.107174 6.583175 5.621453 5.314768 0.000000 21 H 3.664100 6.582479 5.620893 4.787250 2.292010 22 H 2.287098 3.773229 3.919418 3.235640 3.796623 23 H 1.086521 3.772989 3.919299 2.048875 4.539434 21 22 23 21 H 0.000000 22 H 4.538482 0.000000 23 H 3.796116 2.700564 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9790761 1.1028923 1.0114029 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3200164467 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524083231718E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=3.06D-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=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.47D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.94D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003251656 -0.005166120 0.005262989 2 6 -0.046234032 -0.014106141 -0.039357192 3 6 -0.000290691 -0.000076244 -0.000229649 4 6 -0.000291235 0.000087187 -0.000234053 5 6 -0.046291979 0.014175520 -0.039376114 6 6 -0.003237835 0.005170007 0.005291814 7 1 0.004022178 0.001015440 0.001055035 8 1 -0.000689065 -0.000616117 -0.000373608 9 1 0.001552668 -0.000171521 -0.000151725 10 1 0.001551146 0.000174847 -0.000152172 11 1 -0.000698112 0.000618341 -0.000378278 12 1 0.004028976 -0.001011422 0.001058287 13 6 0.042917615 -0.018596303 0.037483904 14 8 0.003033457 0.002473805 -0.002757553 15 6 0.005052370 0.000001050 -0.001749697 16 6 0.042864410 0.018505553 0.037483214 17 1 0.000430046 0.000001204 -0.000280437 18 1 0.000100648 -0.000000159 -0.000075648 19 8 0.003072856 -0.002476969 -0.002752677 20 1 -0.001201794 -0.000565748 0.001661874 21 1 -0.001202651 0.000562442 0.001664116 22 1 -0.002625209 0.003050970 -0.001548863 23 1 -0.002612109 -0.003049623 -0.001543566 ------------------------------------------------------------------- Cartesian Forces: Max 0.046291979 RMS 0.014867885 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 = 0.000006542 at pt 45 Maximum DWI gradient std dev = 0.002018485 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80500 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627611 0.673319 1.470701 2 6 0 0.922347 1.325537 0.186462 3 6 0 2.121983 0.772733 -0.577531 4 6 0 2.122982 -0.770669 -0.578432 5 6 0 0.924174 -1.325764 0.184923 6 6 0 0.628294 -0.675657 1.469787 7 1 0 0.278235 1.273432 2.302088 8 1 0 0.863736 2.419225 0.186137 9 1 0 2.090563 1.153577 -1.616884 10 1 0 2.091979 -1.150359 -1.618227 11 1 0 0.865910 -2.419389 0.182464 12 1 0 0.279295 -1.277223 2.300303 13 6 0 -0.481098 -0.754524 -0.870467 14 8 0 -1.708681 -1.160510 -0.253929 15 6 0 -2.356886 -0.000834 0.320312 16 6 0 -0.481366 0.756079 -0.868997 17 1 0 -3.402310 -0.001000 -0.015010 18 1 0 -2.197953 -0.001697 1.407134 19 8 0 -1.709631 1.160200 -0.252092 20 1 0 3.072636 -1.146770 -0.154626 21 1 0 3.071108 1.149558 -0.153215 22 1 0 -0.361032 -1.337703 -1.781912 23 1 0 -0.362265 1.340649 -1.779802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470213 0.000000 3 C 2.537378 1.525911 0.000000 4 C 2.918935 2.533904 1.543403 0.000000 5 C 2.395310 2.651302 2.533727 1.525772 0.000000 6 C 1.348977 2.395448 2.918982 2.537385 1.470055 7 H 1.083238 2.212118 3.455765 3.984826 3.414007 8 H 2.180378 1.095257 2.208463 3.513644 3.745477 9 H 3.450226 2.155541 1.107377 2.186815 3.279345 10 H 3.874487 3.279482 2.186831 1.107383 2.155431 11 H 3.358747 3.745353 3.513539 2.208499 1.095178 12 H 2.148063 3.414117 3.984940 3.455849 2.212025 13 C 2.957877 2.722758 3.032219 2.620453 1.847959 14 O 3.434463 3.646461 4.303037 3.865089 2.674290 15 C 3.268807 3.539851 4.633012 4.633531 3.541063 16 C 2.590534 1.846263 2.619667 3.032823 2.724034 17 H 4.347679 4.528019 5.606506 5.607021 4.529177 18 H 2.905770 3.603867 4.816688 4.817081 3.604807 19 O 2.944107 2.673382 3.864881 4.303914 3.648003 20 H 3.454354 3.294296 2.183365 1.105851 2.182480 21 H 2.972303 2.182550 1.105839 2.183352 3.294068 22 H 3.949825 3.551677 3.474167 2.817839 2.349540 23 H 3.462796 2.348755 2.817707 3.475256 3.553144 6 7 8 9 10 6 C 0.000000 7 H 2.148073 0.000000 8 H 3.358792 2.476469 0.000000 9 H 3.874516 4.319403 2.521479 0.000000 10 H 3.450152 4.953110 4.184046 2.303937 0.000000 11 H 2.180427 4.298267 4.838616 4.183720 2.521144 12 H 1.083253 2.550656 4.298254 4.953164 4.319350 13 C 2.591092 3.841132 3.605228 3.288073 2.708607 14 O 2.944101 4.050325 4.430066 4.652622 4.038121 15 C 3.269248 3.534834 4.030769 4.986502 4.987158 16 C 2.958230 3.301580 2.385092 2.707796 3.289066 17 H 4.348052 4.532057 4.908880 5.837012 5.837683 18 H 2.906170 2.925475 4.089699 5.373147 5.373616 19 O 3.435278 3.238559 2.898173 4.037843 4.653735 20 H 2.972452 4.438637 4.208524 2.897285 1.761768 21 H 3.454402 3.720753 2.568989 1.761764 2.897339 22 H 3.462748 4.889350 4.414497 3.499147 2.465594 23 H 3.950510 4.132382 2.555645 2.465340 3.500649 11 12 13 14 15 11 H 0.000000 12 H 2.476671 0.000000 13 C 2.386393 3.302301 0.000000 14 O 2.898920 3.238792 1.432446 0.000000 15 C 4.031728 3.535390 2.346185 1.447332 0.000000 16 C 3.606150 3.841534 1.510603 2.357524 2.346263 17 H 4.909716 4.532509 3.135775 2.066380 1.097885 18 H 4.090515 2.926000 2.949882 2.083594 1.098381 19 O 4.431220 4.051120 2.357509 2.320710 1.447268 20 H 2.569596 3.721081 3.646273 4.782367 5.569420 21 H 4.208677 4.438833 4.093671 5.309702 5.568730 22 H 2.556209 4.132572 1.088690 2.045064 3.192178 23 H 4.415517 4.890001 2.287086 3.224425 3.191954 16 17 18 19 20 16 C 0.000000 17 H 3.135981 0.000000 18 H 2.949859 1.863591 0.000000 19 O 1.432662 2.066339 2.083624 0.000000 20 H 4.094153 6.577021 5.615104 5.310526 0.000000 21 H 3.645167 6.576324 5.614542 4.781774 2.296329 22 H 2.287316 3.762724 3.915253 3.224684 3.804548 23 H 1.088794 3.762498 3.915125 2.044959 4.541695 21 22 23 21 H 0.000000 22 H 4.540783 0.000000 23 H 3.803992 2.678353 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840066 1.1067958 1.0143375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5933069715 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618452756299E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.07D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002907332 -0.003887539 0.003963923 2 6 -0.046547591 -0.014288762 -0.038167461 3 6 -0.001198911 -0.000146546 -0.000318360 4 6 -0.001201976 0.000157844 -0.000323008 5 6 -0.046635392 0.014367794 -0.038207904 6 6 -0.002892124 0.003894891 0.003989179 7 1 0.004159536 0.001030073 0.000957301 8 1 -0.000882203 -0.000676639 -0.000533306 9 1 0.001666657 -0.000134639 -0.000119756 10 1 0.001665655 0.000138288 -0.000120339 11 1 -0.000891488 0.000679526 -0.000538074 12 1 0.004166655 -0.001025804 0.000960186 13 6 0.042247237 -0.016831213 0.037261282 14 8 0.003980310 0.002567111 -0.002723628 15 6 0.005545000 0.000000476 -0.001822822 16 6 0.042172237 0.016728752 0.037239948 17 1 0.000475397 0.000001112 -0.000301117 18 1 0.000122759 -0.000000015 -0.000079988 19 8 0.004020334 -0.002571686 -0.002720320 20 1 -0.001403469 -0.000599683 0.001880271 21 1 -0.001403630 0.000595622 0.001881905 22 1 -0.002134989 0.003042283 -0.001080637 23 1 -0.002122671 -0.003041246 -0.001077274 ------------------------------------------------------------------- Cartesian Forces: Max 0.046635392 RMS 0.014663198 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= -0.0010672076 Current lowest Hessian eigenvalue = 0.0005781381 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005587 at pt 67 Maximum DWI gradient std dev = 0.001686550 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06286 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626749 0.672230 1.471759 2 6 0 0.907633 1.321017 0.174600 3 6 0 2.121452 0.772677 -0.577638 4 6 0 2.122449 -0.770609 -0.578541 5 6 0 0.909427 -1.321217 0.173044 6 6 0 0.627437 -0.674565 1.470852 7 1 0 0.294092 1.277383 2.305598 8 1 0 0.860055 2.416647 0.183848 9 1 0 2.097022 1.153163 -1.617280 10 1 0 2.098436 -1.149930 -1.618625 11 1 0 0.862193 -2.416799 0.180157 12 1 0 0.295180 -1.281158 2.303823 13 6 0 -0.467894 -0.759565 -0.858737 14 8 0 -1.707621 -1.159892 -0.254568 15 6 0 -2.355056 -0.000834 0.319726 16 6 0 -0.468190 0.761085 -0.857278 17 1 0 -3.400432 -0.000996 -0.016184 18 1 0 -2.197443 -0.001697 1.406827 19 8 0 -1.708563 1.159581 -0.252730 20 1 0 3.067016 -1.149073 -0.147139 21 1 0 3.065490 1.151844 -0.145723 22 1 0 -0.368134 -1.326485 -1.785464 23 1 0 -0.369323 1.329433 -1.783344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477309 0.000000 3 C 2.538553 1.529672 0.000000 4 C 2.919354 2.533357 1.543286 0.000000 5 C 2.395912 2.642235 2.533163 1.529533 0.000000 6 C 1.346795 2.396065 2.919401 2.538562 1.477154 7 H 1.082664 2.217993 3.450656 3.981887 3.417477 8 H 2.180857 1.096702 2.207628 3.511905 3.738206 9 H 3.454730 2.157233 1.107349 2.186441 3.276918 10 H 3.877705 3.277079 2.186458 1.107355 2.157118 11 H 3.356451 3.738096 3.511800 2.207670 1.096623 12 H 2.148951 3.417602 3.982000 3.450738 2.217910 13 C 2.946098 2.699755 3.021836 2.605477 1.810260 14 O 3.433098 3.630241 4.301279 3.863410 2.656656 15 C 3.266704 3.523278 4.630627 4.631143 3.524454 16 C 2.575111 1.808641 2.604722 3.022448 2.700995 17 H 4.345733 4.510381 5.604016 5.604530 4.511505 18 H 2.904213 3.592972 4.815662 4.816054 3.593883 19 O 2.943646 2.655777 3.863194 4.302143 3.631737 20 H 3.448605 3.296634 2.184615 1.105238 2.187999 21 H 2.965423 2.188053 1.105227 2.184602 3.296400 22 H 3.948943 3.532520 3.473235 2.822883 2.338364 23 H 3.466954 2.337570 2.822705 3.474285 3.533922 6 7 8 9 10 6 C 0.000000 7 H 2.148959 0.000000 8 H 3.356499 2.473875 0.000000 9 H 3.877735 4.319139 2.523994 0.000000 10 H 3.454660 4.954496 4.183655 2.303094 0.000000 11 H 2.180913 4.299677 4.833448 4.183324 2.523661 12 H 1.082677 2.558542 4.299667 4.954553 4.319091 13 C 2.575648 3.839636 3.597048 3.288268 2.704785 14 O 2.943657 4.062219 4.424568 4.656449 4.043120 15 C 3.267150 3.549016 4.024875 4.990461 4.991113 16 C 2.946469 3.294150 2.364120 2.704004 3.289254 17 H 4.346113 4.546915 4.902730 5.841027 5.841696 18 H 2.904617 2.941357 4.085628 5.377857 5.378324 19 O 3.433908 3.251084 2.892855 4.042835 4.657547 20 H 2.965569 4.426366 4.206494 2.898705 1.761653 21 H 3.448650 3.702079 2.563648 1.761650 2.898758 22 H 3.466953 4.894432 4.404280 3.500562 2.478502 23 H 3.949599 4.142738 2.561884 2.478207 3.502029 11 12 13 14 15 11 H 0.000000 12 H 2.474095 0.000000 13 C 2.365345 3.294864 0.000000 14 O 2.893570 3.251351 1.436039 0.000000 15 C 4.025799 3.549594 2.350708 1.446513 0.000000 16 C 3.597935 3.840059 1.520651 2.364234 2.350771 17 H 4.903532 4.547394 3.144058 2.065302 1.098019 18 H 4.086418 2.941902 2.949319 2.083645 1.098467 19 O 4.425683 4.063023 2.364239 2.319474 1.446452 20 H 2.564273 3.702396 3.626800 4.775858 5.561950 21 H 4.206652 4.426556 4.080034 5.304580 5.561262 22 H 2.562451 4.142984 1.090951 2.040986 3.183871 23 H 4.405249 4.895068 2.286597 3.213244 3.183654 16 17 18 19 20 16 C 0.000000 17 H 3.144241 0.000000 18 H 2.949292 1.863368 0.000000 19 O 1.436246 2.065264 2.083674 0.000000 20 H 4.080525 6.569864 5.607656 5.305392 0.000000 21 H 3.625727 6.569168 5.607096 4.775258 2.300918 22 H 2.286808 3.752613 3.910519 3.213494 3.809966 23 H 1.091051 3.752402 3.910386 2.040880 4.541871 21 22 23 21 H 0.000000 22 H 4.540996 0.000000 23 H 3.809368 2.655919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893205 1.1109645 1.0174479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8992064022 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710540327693E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.64D-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 -0.002522375 -0.002876707 0.002711407 2 6 -0.045669321 -0.013994882 -0.036169035 3 6 -0.002132546 -0.000200942 -0.000353871 4 6 -0.002139411 0.000212615 -0.000359051 5 6 -0.045788688 0.014083856 -0.036232741 6 6 -0.002507097 0.002887455 0.002731750 7 1 0.004224019 0.001018517 0.000834838 8 1 -0.001055724 -0.000704425 -0.000669596 9 1 0.001739032 -0.000086095 -0.000075068 10 1 0.001738699 0.000090023 -0.000075802 11 1 -0.001065224 0.000708090 -0.000674507 12 1 0.004231382 -0.001014133 0.000837146 13 6 0.040482560 -0.014854487 0.036128284 14 8 0.004909854 0.002600287 -0.002632235 15 6 0.005955842 -0.000000261 -0.001858429 16 6 0.040385916 0.014741304 0.036085120 17 1 0.000515207 0.000000960 -0.000317806 18 1 0.000146316 0.000000145 -0.000083355 19 8 0.004949252 -0.002606764 -0.002630685 20 1 -0.001580051 -0.000608712 0.002061605 21 1 -0.001579198 0.000603871 0.002062379 22 1 -0.001624647 0.002953282 -0.000660704 23 1 -0.001613794 -0.002952996 -0.000659645 ------------------------------------------------------------------- Cartesian Forces: Max 0.045788688 RMS 0.014126147 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 = 0.000005275 at pt 29 Maximum DWI gradient std dev = 0.001487824 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32072 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625981 0.671389 1.472462 2 6 0 0.892691 1.316455 0.162957 3 6 0 2.120584 0.772602 -0.577752 4 6 0 2.121578 -0.770530 -0.578656 5 6 0 0.894441 -1.316623 0.161376 6 6 0 0.626674 -0.673720 1.471562 7 1 0 0.310832 1.281438 2.308769 8 1 0 0.855562 2.413897 0.180969 9 1 0 2.103996 1.152940 -1.617500 10 1 0 2.105409 -1.149692 -1.618848 11 1 0 0.857662 -2.414031 0.177258 12 1 0 0.311949 -1.285195 2.307002 13 6 0 -0.454812 -0.764166 -0.846970 14 8 0 -1.706285 -1.159245 -0.255209 15 6 0 -2.353014 -0.000834 0.319106 16 6 0 -0.455143 0.765647 -0.845529 17 1 0 -3.398317 -0.000993 -0.017473 18 1 0 -2.196811 -0.001696 1.406494 19 8 0 -1.707216 1.158932 -0.253371 20 1 0 3.060494 -1.151475 -0.138649 21 1 0 3.058974 1.154226 -0.137233 22 1 0 -0.373581 -1.315190 -1.787623 23 1 0 -0.374731 1.318137 -1.785502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483930 0.000000 3 C 2.539185 1.533671 0.000000 4 C 2.919423 2.532915 1.543133 0.000000 5 C 2.396500 2.633079 2.532706 1.533536 0.000000 6 C 1.345110 2.396666 2.919470 2.539194 1.483783 7 H 1.082075 2.223578 3.444724 3.978266 3.420792 8 H 2.181053 1.098218 2.206759 3.510043 3.730774 9 H 3.458943 2.159635 1.107252 2.186148 3.275082 10 H 3.880882 3.275269 2.186167 1.107259 2.159516 11 H 3.354259 3.730678 3.509935 2.206804 1.098139 12 H 2.150185 3.420931 3.978378 3.444802 2.223510 13 C 2.934058 2.676695 3.011112 2.590332 1.772696 14 O 3.431549 3.613672 4.298953 3.861121 2.638577 15 C 3.264434 3.506314 4.627704 4.628217 3.507442 16 C 2.559452 1.771183 2.589619 3.011736 2.677888 17 H 4.343613 4.492324 5.600949 5.601460 4.493400 18 H 2.902680 3.581750 4.814216 4.814605 3.582624 19 O 2.942789 2.637738 3.860898 4.299803 3.615108 20 H 3.441711 3.298638 2.185936 1.104666 2.192960 21 H 2.956976 2.192992 1.104658 2.185921 3.298403 22 H 3.946363 3.511945 3.470378 2.825611 2.325184 23 H 3.469011 2.324404 2.825397 3.471393 3.513274 6 7 8 9 10 6 C 0.000000 7 H 2.150190 0.000000 8 H 3.354310 2.471179 0.000000 9 H 3.880911 4.318279 2.526478 0.000000 10 H 3.458879 4.955510 4.183374 2.302633 0.000000 11 H 2.181115 4.301030 4.827930 4.183036 2.526148 12 H 1.082087 2.566634 4.301024 4.955567 4.318235 13 C 2.559957 3.837889 3.588011 3.288846 2.701695 14 O 2.942816 4.074270 4.418218 4.660502 4.048286 15 C 3.264884 3.563574 4.018080 4.994655 4.995306 16 C 2.934453 3.286693 2.342727 2.700949 3.289829 17 H 4.344000 4.562216 4.895565 5.845263 5.845931 18 H 2.903088 2.957838 4.080929 5.382812 5.383279 19 O 3.432353 3.263753 2.886420 4.047990 4.661586 20 H 2.957112 4.412434 4.204255 2.900382 1.761584 21 H 3.441757 3.681222 2.557938 1.761583 2.900432 22 H 3.469046 4.898094 4.392293 3.501285 2.490235 23 H 3.946995 4.151434 2.565409 2.489900 3.502720 11 12 13 14 15 11 H 0.000000 12 H 2.471413 0.000000 13 C 2.343861 3.287389 0.000000 14 O 2.887100 3.264055 1.439602 0.000000 15 C 4.018966 3.564174 2.354906 1.445687 0.000000 16 C 3.588859 3.838337 1.529814 2.370452 2.354949 17 H 4.896329 4.562721 3.151939 2.064228 1.098154 18 H 4.081690 2.958405 2.948562 2.083696 1.098550 19 O 4.419288 4.075082 2.370481 2.318177 1.445629 20 H 2.558576 3.681520 3.606813 4.768210 5.553340 21 H 4.204419 4.412619 4.065789 5.298467 5.552660 22 H 2.565964 4.151723 1.093186 2.036839 3.175531 23 H 4.393211 4.898720 2.285441 3.201914 3.175321 16 17 18 19 20 16 C 0.000000 17 H 3.152092 0.000000 18 H 2.948530 1.863141 0.000000 19 O 1.439796 2.064193 2.083725 0.000000 20 H 4.066293 6.561595 5.598993 5.299265 0.000000 21 H 3.605786 6.560905 5.598440 4.767607 2.305702 22 H 2.285624 3.742936 3.905357 3.202154 3.812977 23 H 1.093280 3.742740 3.905224 2.036735 4.540031 21 22 23 21 H 0.000000 22 H 4.539189 0.000000 23 H 3.812347 2.633327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949839 1.1154108 1.0207460 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2378957478 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798351170926E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.89D-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=5.23D-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 -0.002099639 -0.002092323 0.001556042 2 6 -0.043604802 -0.013211016 -0.033396060 3 6 -0.003046539 -0.000236514 -0.000328041 4 6 -0.003058521 0.000248638 -0.000334076 5 6 -0.043755270 0.013309506 -0.033483133 6 6 -0.002085672 0.002106366 0.001570139 7 1 0.004217762 0.000982462 0.000697013 8 1 -0.001199241 -0.000695585 -0.000773374 9 1 0.001766850 -0.000029386 -0.000019348 10 1 0.001767290 0.000033534 -0.000020227 11 1 -0.001208953 0.000700085 -0.000778487 12 1 0.004225251 -0.000978129 0.000698508 13 6 0.037658940 -0.012721288 0.034081102 14 8 0.005773676 0.002569153 -0.002489183 15 6 0.006278082 -0.000001216 -0.001857539 16 6 0.037542570 0.012599248 0.034016383 17 1 0.000548566 0.000000749 -0.000330123 18 1 0.000171076 0.000000314 -0.000085727 19 8 0.005811271 -0.002578090 -0.002489619 20 1 -0.001723676 -0.000591986 0.002197986 21 1 -0.001721474 0.000586356 0.002197660 22 1 -0.001133219 0.002798355 -0.000314249 23 1 -0.001124329 -0.002799233 -0.000315648 ------------------------------------------------------------------- Cartesian Forces: Max 0.043755270 RMS 0.013260435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401848 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57859 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625313 0.670735 1.472825 2 6 0 0.877555 1.311912 0.151552 3 6 0 2.119330 0.772513 -0.577852 4 6 0 2.120318 -0.770436 -0.578759 5 6 0 0.879245 -1.312044 0.149936 6 6 0 0.626011 -0.673061 1.471929 7 1 0 0.328673 1.285608 2.311591 8 1 0 0.850190 2.411047 0.177508 9 1 0 2.111523 1.152957 -1.617485 10 1 0 2.112940 -1.149691 -1.618838 11 1 0 0.852249 -2.411161 0.173774 12 1 0 0.329822 -1.289348 2.309828 13 6 0 -0.441924 -0.768333 -0.835202 14 8 0 -1.704627 -1.158566 -0.255853 15 6 0 -2.350718 -0.000835 0.318446 16 6 0 -0.442300 0.769769 -0.833788 17 1 0 -3.395914 -0.000990 -0.018902 18 1 0 -2.196023 -0.001694 1.406128 19 8 0 -1.705549 1.158250 -0.254016 20 1 0 3.052954 -1.153937 -0.129029 21 1 0 3.051447 1.156662 -0.127617 22 1 0 -0.377439 -1.303794 -1.788619 23 1 0 -0.378556 1.306734 -1.786508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490133 0.000000 3 C 2.539237 1.537852 0.000000 4 C 2.919078 2.532586 1.542950 0.000000 5 C 2.397067 2.623957 2.532363 1.537725 0.000000 6 C 1.343796 2.397245 2.919124 2.539244 1.489998 7 H 1.081477 2.228841 3.437820 3.973845 3.423986 8 H 2.181078 1.099781 2.205919 3.508133 3.723306 9 H 3.462857 2.162739 1.107084 2.185972 3.273915 10 H 3.883988 3.274133 2.185991 1.107091 2.162619 11 H 3.352181 3.723225 3.508021 2.205965 1.099706 12 H 2.151700 3.424138 3.973954 3.437890 2.228793 13 C 2.921798 2.653700 3.000075 2.575044 1.735398 14 O 3.429766 3.596791 4.295974 3.858124 2.620041 15 C 3.261956 3.488968 4.624148 4.624654 3.490032 16 C 2.543634 1.734021 2.574385 3.000714 2.654833 17 H 4.341282 4.473846 5.597200 5.597705 4.474858 18 H 2.901128 3.570210 4.812259 4.812644 3.571037 19 O 2.941525 2.619259 3.857896 4.296807 3.598151 20 H 3.433484 3.300228 2.187306 1.104147 2.197233 21 H 2.946806 2.197236 1.104140 2.187290 3.300001 22 H 3.942245 3.490156 3.465668 2.826132 2.310264 23 H 3.469222 2.309527 2.825893 3.466650 3.491400 6 7 8 9 10 6 C 0.000000 7 H 2.151703 0.000000 8 H 3.352238 2.468381 0.000000 9 H 3.884014 4.316688 2.528982 0.000000 10 H 3.462798 4.956063 4.183329 2.302649 0.000000 11 H 2.181142 4.302383 4.822209 4.182979 2.528657 12 H 1.081487 2.574957 4.302382 4.956118 4.316646 13 C 2.544094 3.835988 3.578211 3.289895 2.699416 14 O 2.941568 4.086572 4.411012 4.664781 4.053594 15 C 3.262411 3.578645 4.010343 4.999066 4.999718 16 C 2.922221 3.279314 2.321000 2.698708 3.290878 17 H 4.341674 4.578109 4.887320 5.849694 5.850366 18 H 2.901540 2.975080 4.075566 5.387987 5.388457 19 O 3.430561 3.276678 2.878804 4.053285 4.665853 20 H 2.946925 4.396558 4.201815 2.902336 1.761583 21 H 3.433536 3.657849 2.551884 1.761584 2.902378 22 H 3.469281 4.900543 4.378672 3.501406 2.500912 23 H 3.942860 4.158730 2.566453 2.500542 3.502811 11 12 13 14 15 11 H 0.000000 12 H 2.468628 0.000000 13 C 2.322024 3.279980 0.000000 14 O 2.879442 3.277013 1.443034 0.000000 15 C 4.011183 3.579269 2.358697 1.444850 0.000000 16 C 3.579015 3.836464 1.538102 2.376121 2.358714 17 H 4.888039 4.578641 3.159307 2.063147 1.098289 18 H 4.076295 2.975671 2.947568 2.083747 1.098628 19 O 4.412031 4.087391 2.376183 2.316816 1.444795 20 H 2.552529 3.658116 3.586299 4.759274 5.543424 21 H 4.201984 4.396743 4.050916 5.291216 5.542757 22 H 2.566978 4.159050 1.095391 2.032705 3.167215 23 H 4.379534 4.901164 2.283615 3.190465 3.167015 16 17 18 19 20 16 C 0.000000 17 H 3.159422 0.000000 18 H 2.947528 1.862914 0.000000 19 O 1.443209 2.063116 2.083773 0.000000 20 H 4.051436 6.552047 5.588929 5.291992 0.000000 21 H 3.585336 6.551369 5.588390 4.758675 2.310600 22 H 2.283762 3.733683 3.899887 3.190696 3.813698 23 H 1.095477 3.733500 3.899755 2.032607 4.536232 21 22 23 21 H 0.000000 22 H 4.535420 0.000000 23 H 3.813051 2.610528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009590 1.1201589 1.0242517 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6101459685 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879862044377E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-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=8.79D-06 Max=7.92D-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 -0.001632364 -0.001484828 0.000533202 2 6 -0.040318040 -0.011915236 -0.029837334 3 6 -0.003898033 -0.000249901 -0.000231420 4 6 -0.003916386 0.000262591 -0.000238658 5 6 -0.040495884 0.012021559 -0.029945433 6 6 -0.001621121 0.001502050 0.000539813 7 1 0.004137310 0.000921369 0.000551635 8 1 -0.001303136 -0.000647077 -0.000837249 9 1 0.001746029 0.000032064 0.000045805 10 1 0.001747284 -0.000027775 0.000044813 11 1 -0.001313035 0.000652376 -0.000842601 12 1 0.004144746 -0.000917274 0.000552069 13 6 0.033766329 -0.010448543 0.031071526 14 8 0.006518217 0.002465434 -0.002296130 15 6 0.006497624 -0.000002455 -0.001818044 16 6 0.033634905 0.010320875 0.030987746 17 1 0.000573796 0.000000482 -0.000336941 18 1 0.000196886 0.000000486 -0.000086897 19 8 0.006552969 -0.002477435 -0.002298824 20 1 -0.001824794 -0.000548126 0.002280021 21 1 -0.001820911 0.000541732 0.002278391 22 1 -0.000689527 0.002587078 -0.000055859 23 1 -0.000682863 -0.002589446 -0.000059631 ------------------------------------------------------------------- Cartesian Forces: Max 0.040495884 RMS 0.012055107 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 = 0.001440342 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83645 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624769 0.670223 1.472849 2 6 0 0.862246 1.307472 0.140422 3 6 0 2.117608 0.772412 -0.577909 4 6 0 2.118588 -0.770331 -0.578819 5 6 0 0.863860 -1.307560 0.138759 6 6 0 0.625470 -0.672540 1.471954 7 1 0 0.347977 1.289918 2.314069 8 1 0 0.843821 2.408191 0.173454 9 1 0 2.119687 1.153278 -1.617150 10 1 0 2.121112 -1.149991 -1.618508 11 1 0 0.845831 -2.408278 0.169693 12 1 0 0.349161 -1.293640 2.312305 13 6 0 -0.429329 -0.772043 -0.823494 14 8 0 -1.702581 -1.157853 -0.256506 15 6 0 -2.348094 -0.000836 0.317734 16 6 0 -0.429760 0.773428 -0.822117 17 1 0 -3.393139 -0.000989 -0.020511 18 1 0 -2.195017 -0.001691 1.405718 19 8 0 -1.703492 1.157533 -0.254669 20 1 0 3.044213 -1.156409 -0.118058 21 1 0 3.042728 1.159101 -0.116657 22 1 0 -0.379781 -1.292211 -1.788698 23 1 0 -0.380871 1.295135 -1.786608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495942 0.000000 3 C 2.538625 1.542149 0.000000 4 C 2.918224 2.532384 1.542744 0.000000 5 C 2.397621 2.615033 2.532150 1.542036 0.000000 6 C 1.342763 2.397809 2.918270 2.538627 1.495823 7 H 1.080873 2.233723 3.429714 3.968436 3.427098 8 H 2.181042 1.101368 2.205187 3.506272 3.715967 9 H 3.466442 2.166563 1.106836 2.185956 3.273537 10 H 3.886992 3.273790 2.185976 1.106843 2.166448 11 H 3.350261 3.715901 3.506154 2.205232 1.101300 12 H 2.153463 3.427260 3.968540 3.429770 2.233699 13 C 2.909372 2.630909 2.988736 2.559639 1.698543 14 O 3.427694 3.579624 4.292210 3.854269 2.601013 15 C 3.259221 3.471223 4.619803 4.620300 3.472205 16 C 2.527756 1.697340 2.559047 2.989392 2.631967 17 H 4.338691 4.454915 5.592600 5.593097 4.455844 18 H 2.899512 3.558333 4.809651 4.810029 3.559102 19 O 2.939829 2.600306 3.854038 4.293021 3.580889 20 H 3.423634 3.301287 2.188700 1.103693 2.200622 21 H 2.934630 2.200592 1.103689 2.188684 3.301078 22 H 3.936744 3.467345 3.459137 2.824537 2.293898 23 H 3.467836 2.293237 2.824286 3.460087 3.468489 6 7 8 9 10 6 C 0.000000 7 H 2.153463 0.000000 8 H 3.350326 2.465487 0.000000 9 H 3.887011 4.314175 2.531581 0.000000 10 H 3.466389 4.956039 4.183689 2.303269 0.000000 11 H 2.181106 4.303819 4.816470 4.183324 2.531263 12 H 1.080880 2.583559 4.303827 4.956086 4.314132 13 C 2.528158 3.834083 3.567731 3.291540 2.698081 14 O 2.939885 4.099296 4.402918 4.669305 4.059032 15 C 3.259677 3.594468 4.001568 5.003681 5.004337 16 C 2.909827 3.272201 2.299047 2.697415 3.292526 17 H 4.339084 4.594851 4.877868 5.854302 5.854978 18 H 2.899926 2.993355 4.069464 5.393363 5.393840 19 O 3.428478 3.290056 2.869885 4.058704 4.670366 20 H 2.934719 4.378292 4.199175 2.904596 1.761677 21 H 3.423701 3.631421 2.545502 1.761681 2.904623 22 H 3.467905 4.902011 4.363509 3.501026 2.510708 23 H 3.937346 4.164948 2.565269 2.510306 3.502402 11 12 13 14 15 11 H 0.000000 12 H 2.465742 0.000000 13 C 2.299939 3.272820 0.000000 14 O 2.870472 3.290421 1.446200 0.000000 15 C 4.002355 3.595113 2.361952 1.443996 0.000000 16 C 3.568483 3.834591 1.545472 2.381141 2.361938 17 H 4.878533 4.595410 3.165988 2.062042 1.098421 18 H 4.070156 2.993973 2.946266 2.083793 1.098701 19 O 4.403878 4.100121 2.381243 2.315387 1.443944 20 H 2.546145 3.631638 3.565231 4.748812 5.531928 21 H 4.199350 4.378481 4.035359 5.282593 5.531284 22 H 2.565741 4.165283 1.097564 2.028660 3.158949 23 H 4.364307 4.902631 2.281044 3.178880 3.158759 16 17 18 19 20 16 C 0.000000 17 H 3.166056 0.000000 18 H 2.946217 1.862694 0.000000 19 O 1.446350 2.062016 2.083815 0.000000 20 H 4.035896 6.540949 5.577167 5.283341 0.000000 21 H 3.564350 6.540294 5.576651 4.748227 2.315511 22 H 2.281149 3.724791 3.894203 3.179104 3.812245 23 H 1.097639 3.724620 3.894076 2.028570 4.530488 21 22 23 21 H 0.000000 22 H 4.529704 0.000000 23 H 3.811597 2.587347 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072026 1.1252534 1.0279995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0177918075 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952953862454E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.90D-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=3.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105857 -0.001009084 -0.000324695 2 6 -0.035753339 -0.010084732 -0.025466733 3 6 -0.004639643 -0.000236023 -0.000050187 4 6 -0.004665382 0.000249402 -0.000058958 5 6 -0.035950029 0.010195201 -0.025589983 6 6 -0.001098759 0.001029362 -0.000326566 7 1 0.003972830 0.000831918 0.000405826 8 1 -0.001357273 -0.000556709 -0.000854150 9 1 0.001670326 0.000094533 0.000118803 10 1 0.001672347 -0.000090206 0.000117753 11 1 -0.001367257 0.000562627 -0.000859712 12 1 0.003979950 -0.000828261 0.000404962 13 6 0.028778142 -0.008041757 0.027024994 14 8 0.007076801 0.002275035 -0.002050894 15 6 0.006588472 -0.000004027 -0.001733245 16 6 0.028640487 0.007913752 0.026927981 17 1 0.000588024 0.000000168 -0.000336045 18 1 0.000223681 0.000000644 -0.000086420 19 8 0.007107877 -0.002290735 -0.002056142 20 1 -0.001870369 -0.000474683 0.002294686 21 1 -0.001864524 0.000467609 0.002291623 22 1 -0.000315477 0.002323142 0.000106439 23 1 -0.000311031 -0.002327178 0.000100664 ------------------------------------------------------------------- Cartesian Forces: Max 0.035950029 RMS 0.010494466 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 = 0.001655435 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09430 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624400 0.669822 1.472516 2 6 0 0.846781 1.303262 0.129642 3 6 0 2.115280 0.772309 -0.577864 4 6 0 2.116246 -0.770221 -0.578779 5 6 0 0.848301 -1.303298 0.127919 6 6 0 0.625104 -0.672130 1.471618 7 1 0 0.369351 1.294400 2.316222 8 1 0 0.836235 2.405463 0.168769 9 1 0 2.128638 1.154002 -1.616353 10 1 0 2.130076 -1.150690 -1.617717 11 1 0 0.838190 -2.405515 0.164977 12 1 0 0.370573 -1.298104 2.314450 13 6 0 -0.417188 -0.775232 -0.811955 14 8 0 -1.700035 -1.157106 -0.257172 15 6 0 -2.345020 -0.000839 0.316955 16 6 0 -0.417683 0.776558 -0.810625 17 1 0 -3.389857 -0.000989 -0.022357 18 1 0 -2.193686 -0.001687 1.405250 19 8 0 -1.700937 1.156779 -0.255338 20 1 0 3.033965 -1.158806 -0.105358 21 1 0 3.032518 1.161458 -0.103978 22 1 0 -0.380668 -1.280282 -1.788141 23 1 0 -0.381740 1.283179 -1.786086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501337 0.000000 3 C 2.537181 1.546469 0.000000 4 C 2.916700 2.532338 1.542531 0.000000 5 C 2.398182 2.606561 2.532096 1.546375 0.000000 6 C 1.341952 2.398377 2.916746 2.537174 1.501239 7 H 1.080271 2.238113 3.420026 3.961733 3.430174 8 H 2.181073 1.102945 2.204678 3.504600 3.709005 9 H 3.469621 2.171159 1.106493 2.186172 3.274151 10 H 3.889841 3.274445 2.186193 1.106499 2.171055 11 H 3.348592 3.708956 3.504474 2.204719 1.102886 12 H 2.155461 3.430344 3.961829 3.420059 2.238117 13 C 2.896878 2.608517 2.977092 2.544147 1.662432 14 O 3.425272 3.562205 4.287437 3.849300 2.581412 15 C 3.256158 3.453022 4.614405 4.614887 3.453902 16 C 2.511984 1.661441 2.543638 2.977763 2.609480 17 H 4.335769 4.435456 5.586869 5.587351 4.436279 18 H 2.897768 3.546055 4.806142 4.806509 3.546752 19 O 2.937652 2.580801 3.849071 4.288220 3.563353 20 H 3.411682 3.301633 2.190080 1.103328 2.202821 21 H 2.919944 2.202756 1.103327 2.190063 3.301455 22 H 3.930007 3.443722 3.450747 2.820868 2.276440 23 H 3.465114 2.275890 2.820619 3.451663 3.444747 6 7 8 9 10 6 C 0.000000 7 H 2.155459 0.000000 8 H 3.348666 2.462518 0.000000 9 H 3.889850 4.310446 2.534387 0.000000 10 H 3.469575 4.955248 4.184707 2.304693 0.000000 11 H 2.181133 4.305466 4.810980 4.184322 2.534078 12 H 1.080275 2.592504 4.305484 4.955282 4.310396 13 C 2.512311 3.832429 3.556643 3.293968 2.697920 14 O 2.937718 4.112736 4.393857 4.674112 4.064588 15 C 3.256611 3.611443 3.991570 5.008488 5.009151 16 C 2.897367 3.265693 2.277027 2.697296 3.294959 17 H 4.336161 4.612876 4.866969 5.859062 5.859747 18 H 2.898184 3.013117 4.062472 5.398905 5.399393 19 O 3.426040 3.304232 2.859426 4.064235 4.675163 20 H 2.919986 4.356883 4.196329 2.907198 1.761905 21 H 3.411772 3.601042 2.538819 1.761911 2.907204 22 H 3.465177 4.902786 4.346845 3.500266 2.519856 23 H 3.930598 4.170514 2.562116 2.519423 3.501612 11 12 13 14 15 11 H 0.000000 12 H 2.462775 0.000000 13 C 2.277761 3.266247 0.000000 14 O 2.859952 3.304624 1.448899 0.000000 15 C 3.992292 3.612109 2.364458 1.443115 0.000000 16 C 3.557332 3.832971 1.551792 2.385329 2.364406 17 H 4.867568 4.613459 3.171699 2.060883 1.098552 18 H 4.063119 3.013763 2.944540 2.083825 1.098766 19 O 4.394744 4.113564 2.385477 2.313886 1.443067 20 H 2.539447 3.601185 3.543567 4.736434 5.518398 21 H 4.196512 4.357085 4.019014 5.272216 5.517793 22 H 2.562505 4.170843 1.099703 2.024788 3.150728 23 H 4.347567 4.903406 2.277552 3.167091 3.150548 16 17 18 19 20 16 C 0.000000 17 H 3.171713 0.000000 18 H 2.944479 1.862494 0.000000 19 O 1.449018 2.060863 2.083842 0.000000 20 H 4.019566 6.527857 5.563200 5.272924 0.000000 21 H 3.542793 6.527238 5.562723 4.735877 2.320265 22 H 2.277608 3.716154 3.888391 3.167312 3.808705 23 H 1.099763 3.715991 3.888271 2.024709 4.522740 21 22 23 21 H 0.000000 22 H 4.521983 0.000000 23 H 3.808078 2.563462 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136550 1.1307738 1.0320484 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4642987726 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101542098101 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=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497229 -0.000627864 -0.000977819 2 6 -0.029872425 -0.007714133 -0.020281752 3 6 -0.005208877 -0.000186902 0.000236919 4 6 -0.005242458 0.000201023 0.000226422 5 6 -0.030072795 0.007822166 -0.020409487 6 6 -0.000495638 0.000651024 -0.000988655 7 1 0.003705481 0.000706990 0.000266537 8 1 -0.001349336 -0.000424032 -0.000815907 9 1 0.001529835 0.000153080 0.000197725 10 1 0.001532426 -0.000148850 0.000196699 11 1 -0.001359139 0.000430188 -0.000821520 12 1 0.003711897 -0.000703962 0.000264216 13 6 0.022699097 -0.005526253 0.021866899 14 8 0.007355241 0.001975021 -0.001747040 15 6 0.006504483 -0.000005916 -0.001589339 16 6 0.022569691 0.005406083 0.021767122 17 1 0.000586294 -0.000000173 -0.000323346 18 1 0.000251346 0.000000756 -0.000083405 19 8 0.007382128 -0.001995052 -0.001755113 20 1 -0.001841135 -0.000367861 0.002221959 21 1 -0.001833188 0.000360310 0.002217490 22 1 -0.000029127 0.002002974 0.000169217 23 1 -0.000026572 -0.002008618 0.000162178 ------------------------------------------------------------------- Cartesian Forces: Max 0.030072795 RMS 0.008573220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006561 at pt 19 Maximum DWI gradient std dev = 0.002174489 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.35210 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624333 0.669520 1.471779 2 6 0 0.831181 1.299516 0.119366 3 6 0 2.112084 0.772221 -0.577596 4 6 0 2.113028 -0.770124 -0.578517 5 6 0 0.832587 -1.299491 0.117570 6 6 0 0.625035 -0.671813 1.470872 7 1 0 0.393859 1.299068 2.318112 8 1 0 0.827023 2.403090 0.163377 9 1 0 2.138624 1.155302 -1.614825 10 1 0 2.140081 -1.151962 -1.616197 11 1 0 0.828911 -2.403100 0.159546 12 1 0 0.395122 -1.302755 2.316320 13 6 0 -0.405802 -0.777754 -0.800833 14 8 0 -1.696801 -1.156332 -0.257859 15 6 0 -2.341277 -0.000843 0.316086 16 6 0 -0.406367 0.779014 -0.799560 17 1 0 -3.385824 -0.000991 -0.024526 18 1 0 -2.191814 -0.001682 1.404696 19 8 0 -1.697691 1.155995 -0.256029 20 1 0 3.021706 -1.160955 -0.090271 21 1 0 3.020320 1.163552 -0.088927 22 1 0 -0.380133 -1.267769 -1.787334 23 1 0 -0.381192 1.270622 -1.785328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506221 0.000000 3 C 2.534539 1.550648 0.000000 4 C 2.914190 2.532505 1.542345 0.000000 5 C 2.398803 2.599008 2.532263 1.550579 0.000000 6 C 1.341333 2.399000 2.914235 2.534518 1.506149 7 H 1.079689 2.241815 3.408077 3.953171 3.433275 8 H 2.181345 1.104459 2.204577 3.503356 3.702869 9 H 3.472203 2.176608 1.106030 2.186746 3.276116 10 H 3.892414 3.276453 2.186769 1.106035 2.176523 11 H 3.347357 3.702835 3.503223 2.204610 1.104413 12 H 2.157697 3.433449 3.953256 3.408076 2.241849 13 C 2.884536 2.586880 2.965132 2.528633 1.627662 14 O 3.422433 3.544599 4.281255 3.842755 2.561102 15 C 3.252669 3.434257 4.607463 4.607921 3.435012 16 C 2.496660 1.626921 2.528222 2.965811 2.587724 17 H 4.332421 4.415332 5.579492 5.579950 4.416026 18 H 2.895806 3.533226 4.801244 4.801593 3.533837 19 O 2.934924 2.560609 3.842535 4.281999 3.545603 20 H 3.396768 3.300948 2.191361 1.103100 2.203323 21 H 2.901832 2.203225 1.103100 2.191343 3.300818 22 H 3.922227 3.419612 3.440374 2.815092 2.258397 23 H 3.461380 2.257996 2.814862 3.441246 3.420492 6 7 8 9 10 6 C 0.000000 7 H 2.157691 0.000000 8 H 3.347442 2.459549 0.000000 9 H 3.892406 4.304982 2.537573 0.000000 10 H 3.472161 4.953346 4.186813 2.307266 0.000000 11 H 2.181398 4.307520 4.806192 4.186403 2.537278 12 H 1.079691 2.601824 4.307551 4.953358 4.304918 13 C 2.496897 3.831510 3.545043 3.297483 2.699328 14 O 2.934994 4.127405 4.383675 4.679262 4.070229 15 C 3.253112 3.630269 3.979992 5.013442 5.014116 16 C 2.885056 3.260475 2.255243 2.698746 3.298479 17 H 4.332806 4.632938 4.854172 5.863923 5.864621 18 H 2.896220 3.035125 4.054279 5.404518 5.405021 19 O 3.423175 3.319828 2.846986 4.069845 4.680301 20 H 2.901802 4.331005 4.193255 2.910180 1.762326 21 H 3.396900 3.565179 2.531929 1.762334 2.910152 22 H 3.461421 4.903306 4.328707 3.499310 2.528672 23 H 3.922803 4.176091 2.557287 2.528209 3.500620 11 12 13 14 15 11 H 0.000000 12 H 2.459798 0.000000 13 C 2.255792 3.260943 0.000000 14 O 2.847433 3.320238 1.450799 0.000000 15 C 3.980633 3.630949 2.365832 1.442192 0.000000 16 C 3.545651 3.832082 1.556768 2.388351 2.365739 17 H 4.854688 4.633540 3.175932 2.059625 1.098678 18 H 4.054872 3.035800 2.942190 2.083829 1.098823 19 O 4.384470 4.128232 2.388551 2.312328 1.442149 20 H 2.532525 3.565212 3.521300 4.721484 5.502052 21 H 4.193450 4.331230 4.001724 5.259432 5.501507 22 H 2.557559 4.176389 1.101797 2.021218 3.142541 23 H 4.329333 4.903922 2.272813 3.155010 3.142371 16 17 18 19 20 16 C 0.000000 17 H 3.175886 0.000000 18 H 2.942117 1.862347 0.000000 19 O 1.450882 2.059612 2.083838 0.000000 20 H 4.002281 6.512010 5.546136 5.260080 0.000000 21 H 3.520661 6.511451 5.545721 4.720976 2.324508 22 H 2.272819 3.707613 3.882553 3.155232 3.803149 23 H 1.101840 3.707457 3.882443 2.021154 4.512815 21 22 23 21 H 0.000000 22 H 4.512094 0.000000 23 H 3.802569 2.538393 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0201985 1.1368607 1.0364997 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9551739827 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106511794060 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.70D-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 0.000224052 -0.000312565 -0.001365793 2 6 -0.022740746 -0.004863380 -0.014381482 3 6 -0.005506323 -0.000091150 0.000660491 4 6 -0.005547006 0.000105803 0.000648423 5 6 -0.022921631 0.004958736 -0.014497363 6 6 0.000219002 0.000338199 -0.001384970 7 1 0.003301950 0.000534148 0.000140509 8 1 -0.001262432 -0.000253524 -0.000711865 9 1 0.001308654 0.000199278 0.000279305 10 1 0.001311391 -0.000195325 0.000278426 11 1 -0.001271514 0.000259250 -0.000717150 12 1 0.003307090 -0.000531849 0.000136754 13 6 0.015672917 -0.003004372 0.015586090 14 8 0.007203343 0.001529635 -0.001373351 15 6 0.006163022 -0.000007958 -0.001360667 16 6 0.015572431 0.002903651 0.015499518 17 1 0.000559729 -0.000000496 -0.000291110 18 1 0.000279196 0.000000768 -0.000076193 19 8 0.007226077 -0.001554524 -0.001384368 20 1 -0.001707330 -0.000223388 0.002028965 21 1 -0.001697488 0.000215800 0.002023471 22 1 0.000152110 0.001613770 0.000134716 23 1 0.000153506 -0.001620506 0.000127643 ------------------------------------------------------------------- Cartesian Forces: Max 0.022921631 RMS 0.006330823 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 = 0.000006693 at pt 19 Maximum DWI gradient std dev = 0.003328438 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60979 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624913 0.669323 1.470544 2 6 0 0.815534 1.296737 0.109974 3 6 0 2.107490 0.772196 -0.576784 4 6 0 2.108397 -0.770087 -0.577715 5 6 0 0.816805 -1.296642 0.108091 6 6 0 0.625607 -0.671593 1.469617 7 1 0 0.423429 1.303811 2.319928 8 1 0 0.815397 2.401537 0.157203 9 1 0 2.149991 1.157506 -1.611991 10 1 0 2.151473 -1.154129 -1.613373 11 1 0 0.817203 -2.401496 0.153325 12 1 0 0.424732 -1.307482 2.318096 13 6 0 -0.395833 -0.779314 -0.790811 14 8 0 -1.692535 -1.155582 -0.258567 15 6 0 -2.336441 -0.000850 0.315104 16 6 0 -0.396463 0.780502 -0.789599 17 1 0 -3.380594 -0.000997 -0.027100 18 1 0 -2.188896 -0.001675 1.404023 19 8 0 -1.693413 1.155229 -0.256744 20 1 0 3.006628 -1.162401 -0.071656 21 1 0 3.005341 1.164925 -0.070370 22 1 0 -0.378200 -1.254445 -1.786964 23 1 0 -0.379247 1.257232 -1.785020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510343 0.000000 3 C 2.529855 1.554326 0.000000 4 C 2.909982 2.533017 1.542284 0.000000 5 C 2.399608 2.593380 2.532788 1.554285 0.000000 6 C 1.340917 2.399798 2.910028 2.529810 1.510297 7 H 1.079178 2.244481 3.392582 3.941638 3.436470 8 H 2.182135 1.105809 2.205220 3.503021 3.698506 9 H 3.473644 2.182962 1.105407 2.187938 3.280078 10 H 3.894343 3.280458 2.187962 1.105409 2.182908 11 H 3.346934 3.698487 3.502887 2.205243 1.105779 12 H 2.160133 3.436639 3.941708 3.392528 2.244540 13 C 2.873012 2.566868 2.952900 2.513298 1.595665 14 O 3.419162 3.527053 4.272913 3.833739 2.539907 15 C 3.248660 3.414785 4.597998 4.598418 3.415391 16 C 2.482703 1.595200 2.512994 2.953565 2.567566 17 H 4.328550 4.394359 5.569474 5.569892 4.394898 18 H 2.893473 3.519522 4.793892 4.794213 3.520031 19 O 2.931597 2.539551 3.833536 4.273596 3.527885 20 H 3.377301 3.298673 2.192320 1.103098 2.201285 21 H 2.878624 2.201171 1.103099 2.192300 3.298614 22 H 3.913883 3.395866 3.427895 2.807143 2.240771 23 H 3.457263 2.240550 2.806948 3.428700 3.396570 6 7 8 9 10 6 C 0.000000 7 H 2.160122 0.000000 8 H 3.347026 2.456831 0.000000 9 H 3.894311 4.296790 2.541417 0.000000 10 H 3.473605 4.949592 4.190800 2.311636 0.000000 11 H 2.182177 4.310282 4.803035 4.190365 2.541145 12 H 1.079176 2.611295 4.310325 4.949572 4.296696 13 C 2.482838 3.832401 3.533218 3.302549 2.702936 14 O 2.931664 4.144219 4.372149 4.684778 4.075770 15 C 3.249081 3.652170 3.966168 5.018322 5.019009 16 C 2.873546 3.258102 2.234456 2.702385 3.303540 17 H 4.328915 4.656356 4.838644 5.868677 5.869389 18 H 2.893877 3.060624 4.044227 5.409804 5.410326 19 O 3.419862 3.338014 2.831743 4.075347 4.685800 20 H 2.878485 4.298232 4.189931 2.913490 1.763023 21 H 3.377499 3.521234 2.525243 1.763030 2.913411 22 H 3.457263 4.904472 4.309370 3.498553 2.537606 23 H 3.914430 4.182948 2.551243 2.537110 3.499810 11 12 13 14 15 11 H 0.000000 12 H 2.457058 0.000000 13 C 2.234798 3.258465 0.000000 14 O 2.832091 3.338425 1.451309 0.000000 15 C 3.966704 3.652854 2.365378 1.441221 0.000000 16 C 3.533724 3.832989 1.559817 2.389607 2.365248 17 H 4.839054 4.656968 3.177708 2.058199 1.098798 18 H 4.044752 3.061325 2.938893 2.083765 1.098869 19 O 4.372829 4.145031 2.389853 2.310811 1.441185 20 H 2.525778 3.521101 3.498669 4.702884 5.481530 21 H 4.190149 4.298502 3.983352 5.243112 5.481083 22 H 2.551359 4.183184 1.103803 2.018229 3.134470 23 H 4.309868 4.905069 2.266329 3.142683 3.134311 16 17 18 19 20 16 C 0.000000 17 H 3.177606 0.000000 18 H 2.938808 1.862325 0.000000 19 O 1.451355 2.058197 2.083765 0.000000 20 H 3.983886 6.492106 5.524345 5.243668 0.000000 21 H 3.498191 6.491642 5.524029 4.702459 2.327327 22 H 2.266293 3.699002 3.876912 3.142910 3.795763 23 H 1.103826 3.698852 3.876812 2.018183 4.500488 21 22 23 21 H 0.000000 22 H 4.499822 0.000000 23 H 3.795258 2.511678 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0264971 1.1437502 1.0415149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4954867793 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110044455709 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078772 -0.000047422 -0.001388083 2 6 -0.014772145 -0.001799096 -0.008174293 3 6 -0.005344569 0.000060691 0.001247277 4 6 -0.005388962 -0.000046394 0.001234613 5 6 -0.014904846 0.001868568 -0.008258333 6 6 0.001066687 0.000074445 -0.001412686 7 1 0.002706843 0.000296323 0.000031439 8 1 -0.001072824 -0.000064760 -0.000529580 9 1 0.000983736 0.000215203 0.000355134 10 1 0.000985790 -0.000211773 0.000354548 11 1 -0.001080205 0.000069130 -0.000533816 12 1 0.002709870 -0.000294634 0.000026755 13 6 0.008273133 -0.000786219 0.008444177 14 8 0.006361238 0.000894765 -0.000918843 15 6 0.005415966 -0.000009583 -0.001003007 16 6 0.008224136 0.000718634 0.008390283 17 1 0.000491825 -0.000000688 -0.000224026 18 1 0.000303993 0.000000584 -0.000061650 19 8 0.006380653 -0.000924515 -0.000932422 20 1 -0.001424614 -0.000044021 0.001662487 21 1 -0.001413900 0.000037270 0.001657061 22 1 0.000209021 0.001133410 0.000019139 23 1 0.000210400 -0.001139918 0.000013826 ------------------------------------------------------------------- Cartesian Forces: Max 0.014904846 RMS 0.003947973 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 = 0.000005912 at pt 28 Maximum DWI gradient std dev = 0.006052675 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86701 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627174 0.669278 1.468733 2 6 0 0.800307 1.296077 0.102469 3 6 0 2.100517 0.772383 -0.574483 4 6 0 2.101364 -0.770255 -0.575431 5 6 0 0.801436 -1.295909 0.100497 6 6 0 0.627847 -0.671510 1.467772 7 1 0 0.460788 1.307851 2.322238 8 1 0 0.800128 2.401809 0.150591 9 1 0 2.162598 1.161062 -1.606570 10 1 0 2.164099 -1.157635 -1.607967 11 1 0 0.801835 -2.401710 0.146658 12 1 0 0.462114 -1.311503 2.320336 13 6 0 -0.388855 -0.779483 -0.784058 14 8 0 -1.686817 -1.155101 -0.259242 15 6 0 -2.329798 -0.000864 0.314096 16 6 0 -0.389515 0.780604 -0.782892 17 1 0 -3.373507 -0.001008 -0.029781 18 1 0 -2.183662 -0.001670 1.403237 19 8 0 -1.687675 1.154714 -0.257435 20 1 0 2.988090 -1.161939 -0.048243 21 1 0 2.986958 1.164365 -0.047036 22 1 0 -0.375224 -1.240986 -1.788544 23 1 0 -0.376239 1.243687 -1.786661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513119 0.000000 3 C 2.521131 1.556620 0.000000 4 C 2.902429 2.534172 1.542639 0.000000 5 C 2.400915 2.591987 2.533977 1.556600 0.000000 6 C 1.340788 2.401082 2.902480 2.521048 1.513092 7 H 1.078857 2.245615 3.371413 3.925111 3.439730 8 H 2.183822 1.106779 2.207209 3.504614 3.698058 9 H 3.472300 2.189721 1.104595 2.190202 3.286875 10 H 3.894333 3.287282 2.190229 1.104594 2.189707 11 H 3.348038 3.698052 3.504495 2.207223 1.106765 12 H 2.162398 3.439882 3.925165 3.371284 2.245678 13 C 2.864662 2.551075 2.940949 2.498960 1.570327 14 O 3.415964 3.510683 4.261276 3.820785 2.518063 15 C 3.244373 3.394761 4.584231 4.584585 3.395202 16 C 2.473027 1.570112 2.498752 2.941544 2.551596 17 H 4.324381 4.372716 5.555157 5.555509 4.373087 18 H 2.890546 3.504314 4.781707 4.781977 3.504711 19 O 2.928110 2.517850 3.820615 4.261859 3.511316 20 H 3.350895 3.294078 2.192331 1.103461 2.195798 21 H 2.848025 2.195709 1.103461 2.192312 3.294119 22 H 3.906886 3.375573 3.414219 2.797627 2.226212 23 H 3.454616 2.226166 2.797467 3.414902 3.376067 6 7 8 9 10 6 C 0.000000 7 H 2.162381 0.000000 8 H 3.348125 2.455188 0.000000 9 H 3.894273 4.284068 2.546250 0.000000 10 H 3.472255 4.942307 4.197926 2.318698 0.000000 11 H 2.183852 4.313967 4.803522 4.197479 2.546015 12 H 1.078853 2.619355 4.314017 4.942248 4.283922 13 C 2.473071 3.837699 3.522480 3.309403 2.709132 14 O 2.928158 4.164418 4.359412 4.690192 4.080271 15 C 3.244750 3.678687 3.949178 5.022017 5.022704 16 C 2.865161 3.262336 2.216968 2.708592 3.310356 17 H 4.324705 4.684755 4.819263 5.872404 5.873119 18 H 2.890923 3.090716 4.030985 5.413027 5.413560 19 O 3.416588 3.360663 2.812632 4.079805 4.691168 20 H 2.847731 4.255149 4.186528 2.916531 1.764006 21 H 3.351191 3.466350 2.520426 1.764008 2.916382 22 H 3.454569 4.908565 4.290880 3.499069 2.547099 23 H 3.907365 4.193779 2.545197 2.546556 3.500228 11 12 13 14 15 11 H 0.000000 12 H 2.455370 0.000000 13 C 2.217115 3.262585 0.000000 14 O 2.812860 3.361040 1.449561 0.000000 15 C 3.949586 3.679341 2.362086 1.440279 0.000000 16 C 3.522854 3.838256 1.560087 2.388337 2.361943 17 H 4.819542 4.685343 3.175390 2.056576 1.098899 18 H 4.031425 3.091419 2.934380 2.083530 1.098902 19 O 4.359944 4.165180 2.388594 2.309816 1.440253 20 H 2.520859 3.465991 3.477277 4.679671 5.455211 21 H 4.186785 4.255492 3.964575 5.221984 5.454912 22 H 2.545144 4.193925 1.105515 2.016536 3.127197 23 H 4.291212 4.909099 2.258005 3.131263 3.127056 16 17 18 19 20 16 C 0.000000 17 H 3.175264 0.000000 18 H 2.934293 1.862598 0.000000 19 O 1.449581 2.056586 2.083520 0.000000 20 H 3.965021 6.466685 5.495457 5.222396 0.000000 21 H 3.476970 6.466367 5.495292 4.679375 2.326304 22 H 2.257956 3.690595 3.872185 3.131485 3.787714 23 H 1.105520 3.690462 3.872098 2.016510 4.486406 21 22 23 21 H 0.000000 22 H 4.485847 0.000000 23 H 3.787304 2.484674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313651 1.1516303 1.0471855 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0638019917 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000580 -0.000001 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112168965068 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=9.20D-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 0.001938223 0.000145836 -0.000926460 2 6 -0.007420531 0.000605411 -0.002925033 3 6 -0.004373054 0.000233571 0.001893502 4 6 -0.004412566 -0.000221824 0.001882306 5 6 -0.007487963 -0.000570580 -0.002965841 6 6 0.001920543 -0.000120324 -0.000949267 7 1 0.001869831 0.000004611 -0.000068174 8 1 -0.000763993 0.000077675 -0.000276548 9 1 0.000551491 0.000163446 0.000394687 10 1 0.000551645 -0.000160828 0.000394442 11 1 -0.000768419 -0.000075416 -0.000278794 12 1 0.001869776 -0.000003022 -0.000072312 13 6 0.002230911 0.000400066 0.001735770 14 8 0.004470774 0.000114185 -0.000430518 15 6 0.004067127 -0.000009383 -0.000470069 16 6 0.002237003 -0.000428011 0.001724393 17 1 0.000357971 -0.000000535 -0.000097277 18 1 0.000313221 0.000000145 -0.000034966 19 8 0.004488303 -0.000146578 -0.000444788 20 1 -0.000959291 0.000119445 0.001077790 21 1 -0.000950309 -0.000124015 0.001074660 22 1 0.000133422 0.000564715 -0.000117853 23 1 0.000135886 -0.000568589 -0.000119650 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487963 RMS 0.001986536 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 = 0.000003545 at pt 33 Maximum DWI gradient std dev = 0.012526424 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12226 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633081 0.669408 1.466858 2 6 0 0.786965 1.298592 0.098364 3 6 0 2.091143 0.772999 -0.568907 4 6 0 2.091902 -0.770846 -0.569882 5 6 0 0.787974 -1.298365 0.096322 6 6 0 0.633703 -0.671579 1.465850 7 1 0 0.503538 1.309055 2.325782 8 1 0 0.781776 2.404696 0.145646 9 1 0 2.173178 1.165063 -1.597413 10 1 0 2.174643 -1.161566 -1.598838 11 1 0 0.783394 -2.404548 0.141676 12 1 0 0.504811 -1.312669 2.323790 13 6 0 -0.386805 -0.778705 -0.784900 14 8 0 -1.680562 -1.155478 -0.259815 15 6 0 -2.321344 -0.000885 0.313747 16 6 0 -0.387424 0.779785 -0.783731 17 1 0 -3.365182 -0.001017 -0.029889 18 1 0 -2.173911 -0.001672 1.402754 19 8 0 -1.681388 1.155029 -0.258033 20 1 0 2.969161 -1.158522 -0.023064 21 1 0 2.968211 1.160837 -0.021905 22 1 0 -0.373193 -1.232022 -1.794041 23 1 0 -0.374120 1.234670 -1.792169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514044 0.000000 3 C 2.506196 1.556399 0.000000 4 C 2.889776 2.536136 1.543846 0.000000 5 C 2.403018 2.596958 2.536007 1.556385 0.000000 6 C 1.340988 2.403140 2.889840 2.506074 1.514024 7 H 1.078740 2.245402 3.344708 3.903045 3.442389 8 H 2.186077 1.107126 2.210761 3.508914 3.703395 9 H 3.465160 2.194328 1.103752 2.193210 3.294845 10 H 3.889393 3.295227 2.193233 1.103747 2.194341 11 H 3.350807 3.703395 3.508838 2.210767 1.107121 12 H 2.163196 3.442501 3.903096 3.344513 2.245440 13 C 2.864894 2.544220 2.931666 2.488028 1.557788 14 O 3.415341 3.498491 4.247390 3.804677 2.498183 15 C 3.241541 3.375887 4.565963 4.566222 3.376180 16 C 2.473614 1.557704 2.487868 2.932106 2.544556 17 H 4.321554 4.352673 5.537249 5.537508 4.352901 18 H 2.886808 3.486962 4.762168 4.762361 3.487254 19 O 2.927088 2.498078 3.804547 4.247819 3.498923 20 H 3.319407 3.288484 2.190807 1.104031 2.188923 21 H 2.812606 2.188898 1.104027 2.190797 3.288629 22 H 3.906596 3.366181 3.404999 2.790689 2.219501 23 H 3.457634 2.219532 2.790525 3.405487 3.366471 6 7 8 9 10 6 C 0.000000 7 H 2.163178 0.000000 8 H 3.350870 2.455776 0.000000 9 H 3.889321 4.266133 2.551655 0.000000 10 H 3.465097 4.929422 4.207318 2.326629 0.000000 11 H 2.186099 4.317347 4.809245 4.206905 2.551464 12 H 1.078735 2.621725 4.317386 4.929344 4.265933 13 C 2.473619 3.850688 3.516467 3.315407 2.714792 14 O 2.927098 4.186827 4.347682 4.693121 4.081131 15 C 3.241833 3.707315 3.929940 5.021224 5.021858 16 C 2.865271 3.277653 2.207057 2.714258 3.316238 17 H 4.321802 4.715132 4.797450 5.872844 5.873512 18 H 2.887119 3.120692 4.013354 5.409201 5.409698 19 O 3.415833 3.387288 2.791379 4.080651 4.693969 20 H 2.812177 4.205390 4.184452 2.917398 1.764747 21 H 3.319802 3.407083 2.521063 1.764744 2.917194 22 H 3.457576 4.919215 4.280427 3.502668 2.556274 23 H 3.906940 4.211097 2.541689 2.555680 3.503643 11 12 13 14 15 11 H 0.000000 12 H 2.455897 0.000000 13 C 2.207096 3.277812 0.000000 14 O 2.791496 3.387562 1.446194 0.000000 15 C 3.930216 3.707857 2.356792 1.439673 0.000000 16 C 3.516699 3.851122 1.558491 2.385778 2.356683 17 H 4.797612 4.715622 3.169475 2.055137 1.098946 18 H 4.013699 3.121309 2.929737 2.082977 1.098942 19 O 4.348046 4.187459 2.385972 2.310508 1.439658 20 H 2.521368 3.406538 3.462248 4.655747 5.426141 21 H 4.184752 4.205812 3.949698 5.199327 5.426016 22 H 2.541557 4.211167 1.106367 2.017157 3.123101 23 H 4.280596 4.919611 2.251318 3.125333 3.123005 16 17 18 19 20 16 C 0.000000 17 H 3.169381 0.000000 18 H 2.929664 1.863221 0.000000 19 O 1.446205 2.055154 2.082967 0.000000 20 H 3.949976 6.439236 5.460993 5.199551 0.000000 21 H 3.462060 6.439086 5.460998 4.655594 2.319359 22 H 2.251288 3.685051 3.869864 3.125494 3.783265 23 H 1.106365 3.684970 3.869796 2.017143 4.476005 21 22 23 21 H 0.000000 22 H 4.475625 0.000000 23 H 3.782917 2.466693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322209 1.1593989 1.0526401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5242182059 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000622 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279429730 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.002094125 0.000178431 -0.000241863 2 6 -0.003186260 0.000964276 -0.000585016 3 6 -0.002507969 0.000252821 0.001964577 4 6 -0.002532704 -0.000245727 0.001955318 5 6 -0.003212961 -0.000951943 -0.000599347 6 6 0.002075470 -0.000159072 -0.000254969 7 1 0.000989040 -0.000159439 -0.000140640 8 1 -0.000420615 0.000071963 -0.000071116 9 1 0.000178400 0.000045151 0.000316251 10 1 0.000176483 -0.000043425 0.000315637 11 1 -0.000422250 -0.000071192 -0.000071493 12 1 0.000986320 0.000160830 -0.000142278 13 6 -0.000055193 0.000199411 -0.001412894 14 8 0.001947447 -0.000301586 -0.000234810 15 6 0.002369989 -0.000006557 0.000123809 16 6 -0.000035559 -0.000205715 -0.001404841 17 1 0.000180098 -0.000000115 0.000068709 18 1 0.000284668 -0.000000200 -0.000000499 19 8 0.001961443 0.000274913 -0.000245328 20 1 -0.000453802 0.000116195 0.000481296 21 1 -0.000449547 -0.000118526 0.000481635 22 1 0.000015362 0.000113560 -0.000151368 23 1 0.000018015 -0.000114054 -0.000150770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212961 RMS 0.001034073 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022149452 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37544 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642394 0.669559 1.465919 2 6 0 0.775671 1.301628 0.096409 3 6 0 2.082681 0.773805 -0.560191 4 6 0 2.083344 -0.771626 -0.561216 5 6 0 0.776583 -1.301359 0.094321 6 6 0 0.642925 -0.671648 1.464868 7 1 0 0.543668 1.308125 2.329544 8 1 0 0.763831 2.407718 0.143335 9 1 0 2.179508 1.166793 -1.586440 10 1 0 2.180826 -1.163194 -1.587939 11 1 0 0.765393 -2.407531 0.139367 12 1 0 0.544756 -1.311665 2.327477 13 6 0 -0.387972 -0.778442 -0.792179 14 8 0 -1.676768 -1.156274 -0.261424 15 6 0 -2.312332 -0.000912 0.315888 16 6 0 -0.388519 0.779500 -0.790975 17 1 0 -3.358412 -0.001023 -0.020826 18 1 0 -2.156783 -0.001686 1.403871 19 8 0 -1.677553 1.155746 -0.259670 20 1 0 2.954602 -1.155593 -0.001727 21 1 0 2.953790 1.157783 -0.000485 22 1 0 -0.373720 -1.230488 -1.801899 23 1 0 -0.374526 1.233137 -1.799985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514210 0.000000 3 C 2.488055 1.554991 0.000000 4 C 2.874479 2.537886 1.545432 0.000000 5 C 2.404954 2.602988 2.537830 1.554982 0.000000 6 C 1.341208 2.405020 2.874561 2.487935 1.514199 7 H 1.078593 2.245164 3.317323 3.879750 3.443817 8 H 2.187503 1.107148 2.214495 3.513650 3.709422 9 H 3.453528 2.195659 1.103178 2.194949 3.299231 10 H 3.879665 3.299521 2.194963 1.103171 2.195674 11 H 3.353111 3.709422 3.513621 2.214497 1.107146 12 H 2.162652 3.443876 3.879822 3.317143 2.245180 13 C 2.873563 2.543687 2.927015 2.482094 1.554192 14 O 3.419926 3.490528 4.236499 3.791605 2.483251 15 C 3.240757 3.358652 4.547949 4.548107 3.358816 16 C 2.483634 1.554157 2.481960 2.927266 2.543852 17 H 4.320479 4.336044 5.522388 5.522550 4.336164 18 H 2.879203 3.465165 4.736241 4.736354 3.465358 19 O 2.931926 2.483220 3.791511 4.236749 3.490767 20 H 3.291120 3.285622 2.189682 1.104332 2.185003 21 H 2.780514 2.185013 1.104328 2.189684 3.285818 22 H 3.914243 3.366940 3.404840 2.790521 2.218979 23 H 3.466681 2.218998 2.790330 3.405106 3.367063 6 7 8 9 10 6 C 0.000000 7 H 2.162642 0.000000 8 H 3.353143 2.457049 0.000000 9 H 3.879618 4.246279 2.556591 0.000000 10 H 3.453460 4.912675 4.213858 2.329988 0.000000 11 H 2.187519 4.318812 4.815251 4.213541 2.556445 12 H 1.078587 2.619790 4.318828 4.912627 4.246086 13 C 2.483629 3.868703 3.514747 3.317641 2.716613 14 O 2.931881 4.209123 4.338478 4.692885 4.079303 15 C 3.240924 3.731638 3.910761 5.015876 5.016365 16 C 2.873767 3.299402 2.202711 2.716159 3.318244 17 H 4.320616 4.739655 4.777223 5.872265 5.872788 18 H 2.879398 3.140845 3.990509 5.395435 5.395820 19 O 3.420237 3.414832 2.773122 4.078892 4.693492 20 H 2.780099 4.161410 4.185416 2.916430 1.764895 21 H 3.291531 3.355642 2.525657 1.764892 2.916234 22 H 3.466646 4.935076 4.279545 3.508896 2.564373 23 H 3.914420 4.231042 2.540077 2.563805 3.509585 11 12 13 14 15 11 H 0.000000 12 H 2.457118 0.000000 13 C 2.202717 3.299478 0.000000 14 O 2.773162 3.414927 1.444110 0.000000 15 C 3.910929 3.731958 2.352769 1.439476 0.000000 16 C 3.514857 3.868942 1.557943 2.384792 2.352710 17 H 4.777312 4.739940 3.165893 2.054366 1.098936 18 H 3.990761 3.141242 2.924838 2.082473 1.099047 19 O 4.338682 4.209525 2.384883 2.312021 1.439468 20 H 2.525845 3.355131 3.455410 4.638645 5.401366 21 H 4.185703 4.161854 3.942476 5.183148 5.401361 22 H 2.539984 4.231067 1.106383 2.019035 3.123314 23 H 4.279599 4.935285 2.249956 3.126066 3.123281 16 17 18 19 20 16 C 0.000000 17 H 3.165851 0.000000 18 H 2.924784 1.863780 0.000000 19 O 1.444110 2.054372 2.082470 0.000000 20 H 3.942582 6.417752 5.425261 5.183212 0.000000 21 H 3.455286 6.417720 5.425361 4.638590 2.313377 22 H 2.249942 3.686759 3.868621 3.126110 3.784700 23 H 1.106383 3.686751 3.868581 2.019019 4.474691 21 22 23 21 H 0.000000 22 H 4.474511 0.000000 23 H 3.784384 2.463626 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299603 1.1649218 1.0565781 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7802480774 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000580 0.000001 0.000714 Rot= 1.000000 -0.000001 -0.000042 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820771854 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.001133177 0.000112355 0.000070710 2 6 -0.001177868 0.000248135 -0.000120368 3 6 -0.000750442 0.000109882 0.001076610 4 6 -0.000762452 -0.000106909 0.001068148 5 6 -0.001187885 -0.000243114 -0.000123771 6 6 0.001120414 -0.000101277 0.000065750 7 1 0.000397130 -0.000115800 -0.000148787 8 1 -0.000162936 0.000002578 -0.000011534 9 1 0.000054670 -0.000007961 0.000154518 10 1 0.000052497 0.000008945 0.000153000 11 1 -0.000163376 -0.000002375 -0.000011232 12 1 0.000394443 0.000116034 -0.000148142 13 6 -0.000229873 0.000017273 -0.000967931 14 8 0.000215566 -0.000051079 -0.000500908 15 6 0.001095001 -0.000003648 0.000535561 16 6 -0.000221601 -0.000019659 -0.000963425 17 1 0.000065511 -0.000000123 0.000173716 18 1 0.000228218 -0.000000178 0.000009966 19 8 0.000221595 0.000038486 -0.000504384 20 1 -0.000149842 0.000026800 0.000168107 21 1 -0.000149065 -0.000028396 0.000169676 22 1 -0.000011999 -0.000005709 -0.000072856 23 1 -0.000010883 0.000005741 -0.000072426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187885 RMS 0.000446222 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 = 0.032211429 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63051 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650601 0.669657 1.466092 2 6 0 0.767861 1.302545 0.095356 3 6 0 2.078844 0.774294 -0.551643 4 6 0 2.079394 -0.772104 -0.552780 5 6 0 0.768701 -1.302236 0.093264 6 6 0 0.651032 -0.671647 1.465021 7 1 0 0.573566 1.307817 2.331956 8 1 0 0.751391 2.408584 0.141980 9 1 0 2.185859 1.167222 -1.576539 10 1 0 2.186847 -1.163455 -1.578229 11 1 0 0.752924 -2.408359 0.138077 12 1 0 0.574413 -1.311246 2.329854 13 6 0 -0.390095 -0.778467 -0.798679 14 8 0 -1.679078 -1.155242 -0.268779 15 6 0 -2.300873 -0.000949 0.326069 16 6 0 -0.390590 0.779500 -0.797451 17 1 0 -3.354850 -0.001056 0.014813 18 1 0 -2.118162 -0.001714 1.410166 19 8 0 -1.679829 1.154645 -0.267027 20 1 0 2.945890 -1.154904 0.015108 21 1 0 2.945155 1.156884 0.016667 22 1 0 -0.373868 -1.231399 -1.807850 23 1 0 -0.374604 1.234037 -1.805906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514336 0.000000 3 C 2.474284 1.554456 0.000000 4 C 2.862860 2.538576 1.546398 0.000000 5 C 2.405612 2.604782 2.538573 1.554454 0.000000 6 C 1.341304 2.405631 2.862922 2.474233 1.514334 7 H 1.078379 2.245029 3.296308 3.862032 3.444154 8 H 2.187990 1.107144 2.216788 3.516114 3.711180 9 H 3.444154 2.196421 1.102841 2.195542 3.300727 10 H 3.871466 3.300843 2.195544 1.102836 2.196426 11 H 3.353845 3.711180 3.516114 2.216786 1.107143 12 H 2.162375 3.444170 3.862100 3.296244 2.245032 13 C 2.882586 2.543771 2.927072 2.481709 1.553288 14 O 3.430370 3.487237 4.233804 3.788610 2.478772 15 C 3.234279 3.342073 4.533574 4.533629 3.342130 16 C 2.493948 1.553283 2.481643 2.927142 2.543807 17 H 4.312737 4.324651 5.517886 5.517942 4.324685 18 H 2.849547 3.429132 4.697419 4.697461 3.429223 19 O 2.944456 2.478786 3.788574 4.233884 3.487316 20 H 3.271503 3.284708 2.189698 1.104467 2.183567 21 H 2.757390 2.183579 1.104466 2.189704 3.284827 22 H 3.922021 3.368473 3.408321 2.793680 2.219170 23 H 3.474988 2.219170 2.793554 3.408377 3.368482 6 7 8 9 10 6 C 0.000000 7 H 2.162373 0.000000 8 H 3.353853 2.457499 0.000000 9 H 3.871463 4.230318 2.559685 0.000000 10 H 3.444122 4.898919 4.216529 2.330678 0.000000 11 H 2.187997 4.319171 4.816945 4.216396 2.559615 12 H 1.078376 2.619064 4.319172 4.898926 4.230237 13 C 2.493931 3.883568 3.513563 3.320589 2.719659 14 O 2.944374 4.231417 4.333216 4.694872 4.081680 15 C 3.234314 3.741504 3.893077 5.011517 5.011727 16 C 2.882635 3.316912 2.200129 2.719448 3.320824 17 H 4.312758 4.744971 4.762746 5.881899 5.882122 18 H 2.849606 3.132087 3.956282 5.367627 5.367798 19 O 3.430488 3.443249 2.765950 4.081486 4.695107 20 H 2.757202 4.130460 4.186928 2.916034 1.764919 21 H 3.271736 3.317797 2.528845 1.764920 2.915938 22 H 3.474971 4.948054 4.279897 3.515550 2.571887 23 H 3.922056 4.245747 2.538047 2.571584 3.515799 11 12 13 14 15 11 H 0.000000 12 H 2.457521 0.000000 13 C 2.200126 3.316904 0.000000 14 O 2.765949 3.443176 1.443687 0.000000 15 C 3.893153 3.741565 2.349610 1.439745 0.000000 16 C 3.513586 3.883619 1.557968 2.383888 2.349591 17 H 4.762784 4.745010 3.171106 2.054454 1.098975 18 H 3.956424 3.132198 2.910079 2.083814 1.099387 19 O 4.333290 4.231551 2.383903 2.309888 1.439742 20 H 2.528907 3.317589 3.454381 4.633673 5.381155 21 H 4.187072 4.130728 3.941353 5.177928 5.381181 22 H 2.538016 4.245729 1.106271 2.019434 3.127454 23 H 4.279888 4.948092 2.250538 3.126190 3.127462 16 17 18 19 20 16 C 0.000000 17 H 3.171100 0.000000 18 H 2.910048 1.864512 0.000000 19 O 1.443683 2.054452 2.083814 0.000000 20 H 3.941354 6.405520 5.377794 5.177924 0.000000 21 H 3.454331 6.405535 5.377859 4.633677 2.311788 22 H 2.250534 3.704335 3.861388 3.126160 3.788115 23 H 1.106273 3.704367 3.861372 2.019421 4.477590 21 22 23 21 H 0.000000 22 H 4.477574 0.000000 23 H 3.787944 2.465437 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281871 1.1668981 1.0586600 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8800465074 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000820 0.000001 0.001004 Rot= 1.000000 -0.000001 -0.000157 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008343454 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000105835 0.000053703 0.000077211 2 6 -0.000132200 -0.000001472 0.000035985 3 6 -0.000027606 0.000021091 0.000182492 4 6 -0.000031252 -0.000020615 0.000178306 5 6 -0.000133714 0.000002652 0.000036889 6 6 0.000104499 -0.000049995 0.000076559 7 1 0.000052107 -0.000053014 -0.000092042 8 1 -0.000016006 -0.000010209 0.000003559 9 1 0.000010447 -0.000005621 0.000042765 10 1 0.000009512 0.000005669 0.000041122 11 1 -0.000016111 0.000010131 0.000003830 12 1 0.000051613 0.000052584 -0.000090782 13 6 -0.000049908 -0.000007142 -0.000128773 14 8 -0.000304575 0.000196028 -0.000396373 15 6 0.000458525 -0.000001216 0.000508225 16 6 -0.000048912 0.000006394 -0.000128395 17 1 0.000188455 -0.000000105 0.000187736 18 1 0.000121712 -0.000000009 -0.000159593 19 8 -0.000303103 -0.000197844 -0.000395442 20 1 -0.000026577 0.000004640 0.000015823 21 1 -0.000027289 -0.000005556 0.000016379 22 1 0.000007264 -0.000000529 -0.000007757 23 1 0.000007284 0.000000435 -0.000007725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508225 RMS 0.000141053 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087950357 at pt 39 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24033 NET REACTION COORDINATE UP TO THIS POINT = 4.87084 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649073 0.669715 1.466138 2 6 0 0.765076 1.302538 0.095256 3 6 0 2.078180 0.774363 -0.547628 4 6 0 2.078667 -0.772188 -0.548855 5 6 0 0.765898 -1.302212 0.093190 6 6 0 0.649498 -0.671640 1.465075 7 1 0 0.575419 1.307895 2.332042 8 1 0 0.747982 2.408560 0.141885 9 1 0 2.188752 1.167327 -1.572036 10 1 0 2.189486 -1.163456 -1.573885 11 1 0 0.749503 -2.408317 0.138061 12 1 0 0.576248 -1.311239 2.329964 13 6 0 -0.390402 -0.778807 -0.802201 14 8 0 -1.682932 -1.152640 -0.277954 15 6 0 -2.285109 -0.000977 0.342883 16 6 0 -0.390887 0.779826 -0.800973 17 1 0 -3.349298 -0.001098 0.068854 18 1 0 -2.064004 -0.001746 1.420139 19 8 0 -1.683657 1.152027 -0.276160 20 1 0 2.943281 -1.154982 0.021868 21 1 0 2.942553 1.156796 0.023703 22 1 0 -0.371826 -1.232246 -1.810939 23 1 0 -0.372580 1.234866 -1.808995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.471548 1.554513 0.000000 4 C 2.860598 2.538678 1.546551 0.000000 5 C 2.405646 2.604751 2.538679 1.554512 0.000000 6 C 1.341355 2.405647 2.860599 2.471548 1.514344 7 H 1.078187 2.244818 3.291723 3.858246 3.444038 8 H 2.187924 1.107136 2.217083 3.516390 3.711135 9 H 3.442199 2.196588 1.102751 2.195618 3.300926 10 H 3.869771 3.300925 2.195617 1.102750 2.196587 11 H 3.353827 3.711135 3.516391 2.217082 1.107136 12 H 2.162332 3.444039 3.858247 3.291723 2.244818 13 C 2.885150 2.544122 2.927634 2.482041 1.553289 14 O 3.435270 3.487109 4.234622 3.790482 2.481308 15 C 3.212624 3.326274 4.520226 4.520232 3.326290 16 C 2.496685 1.553289 2.482037 2.927629 2.544124 17 H 4.288283 4.316045 5.517146 5.517150 4.316055 18 H 2.795311 3.385287 4.651036 4.651047 3.385314 19 O 2.951247 2.481310 3.790481 4.234625 3.487124 20 H 3.267847 3.284717 2.189771 1.104452 2.183520 21 H 2.752802 2.183521 1.104453 2.189772 3.284718 22 H 3.924147 3.369163 3.409540 2.794535 2.219238 23 H 3.477021 2.219238 2.794519 3.409520 3.369155 6 7 8 9 10 6 C 0.000000 7 H 2.162331 0.000000 8 H 3.353828 2.457240 0.000000 9 H 3.869773 4.226633 2.560078 0.000000 10 H 3.442197 4.895820 4.216764 2.330785 0.000000 11 H 2.187925 4.319038 4.816879 4.216765 2.560076 12 H 1.078187 2.619135 4.319038 4.895822 4.226632 13 C 2.496681 3.887237 3.513762 3.321463 2.720160 14 O 2.951227 4.238686 4.332176 4.695405 4.083524 15 C 3.212634 3.721897 3.878905 5.004725 5.004733 16 C 2.885157 3.320902 2.199722 2.720153 3.321455 17 H 4.288290 4.715813 4.753892 5.893024 5.893029 18 H 2.795329 3.084360 3.918006 5.329707 5.329721 19 O 3.435298 3.454047 2.768845 4.083513 4.695401 20 H 2.752800 4.124250 4.187192 2.915985 1.764853 21 H 3.267848 3.309771 2.529234 1.764854 2.915985 22 H 3.477017 4.951149 4.280533 3.517327 2.573178 23 H 3.924148 4.248791 2.537548 2.573156 3.517301 11 12 13 14 15 11 H 0.000000 12 H 2.457241 0.000000 13 C 2.199722 3.320896 0.000000 14 O 2.768851 3.454024 1.444029 0.000000 15 C 3.878931 3.721913 2.346519 1.440271 0.000000 16 C 3.513764 3.887245 1.558634 2.382720 2.346516 17 H 4.753910 4.715824 3.180980 2.055018 1.098904 18 H 3.918051 3.084393 2.888522 2.086454 1.099713 19 O 4.332193 4.238719 2.382719 2.304667 1.440270 20 H 2.529232 3.309769 3.454568 4.635919 5.363845 21 H 4.187192 4.124251 3.941734 5.178764 5.363838 22 H 2.537543 4.248784 1.106121 2.018756 3.132989 23 H 4.280523 4.951153 2.251407 3.124306 3.132994 16 17 18 19 20 16 C 0.000000 17 H 3.180980 0.000000 18 H 2.888514 1.864928 0.000000 19 O 1.444028 2.055016 2.086454 0.000000 20 H 3.941729 6.397672 5.325224 5.178771 0.000000 21 H 3.454565 6.397667 5.325210 4.635921 2.311779 22 H 2.251406 3.730239 3.849345 3.124293 3.788811 23 H 1.106121 3.730251 3.849342 2.018754 4.478657 21 22 23 21 H 0.000000 22 H 4.478677 0.000000 23 H 3.788797 2.467113 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267730 1.1684987 1.0611354 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9874631895 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_IRC2.chk" B after Tr= 0.000698 -0.000001 0.000952 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056272721 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016224 0.000008169 -0.000003241 2 6 -0.000014209 0.000001427 -0.000009870 3 6 0.000000883 0.000001682 0.000022086 4 6 0.000000688 -0.000001570 0.000021980 5 6 -0.000014480 -0.000001351 -0.000009666 6 6 -0.000016207 -0.000007936 -0.000003199 7 1 -0.000001798 -0.000000767 -0.000002534 8 1 -0.000000607 -0.000000619 -0.000000582 9 1 0.000000958 -0.000000900 0.000005259 10 1 0.000000956 0.000000797 0.000004915 11 1 -0.000000638 0.000000613 -0.000000555 12 1 -0.000001802 0.000000788 -0.000002508 13 6 -0.000032676 -0.000007746 -0.000036124 14 8 -0.000126745 0.000216172 0.000145157 15 6 0.000050824 -0.000000481 0.000036461 16 6 -0.000032529 0.000007646 -0.000036006 17 1 0.000385064 -0.000000003 0.000095423 18 1 -0.000056077 0.000000164 -0.000373427 19 8 -0.000126375 -0.000215982 0.000144902 20 1 -0.000003472 0.000000674 0.000001701 21 1 -0.000003733 -0.000000799 0.000001579 22 1 0.000004111 0.000003684 -0.000000858 23 1 0.000004087 -0.000003662 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385064 RMS 0.000083288 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 = 0.000000811 at pt 21 Maximum DWI gradient std dev = 0.427051848 at pt 139 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25111 NET REACTION COORDINATE UP TO THIS POINT = 5.12196 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000336 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 -5.12196 2 -0.10785 -4.87084 3 -0.10767 -4.63051 4 -0.10712 -4.37544 5 -0.10601 -4.12226 6 -0.10389 -3.86701 7 -0.10036 -3.60979 8 -0.09539 -3.35210 9 -0.08914 -3.09430 10 -0.08183 -2.83645 11 -0.07368 -2.57859 12 -0.06490 -2.32072 13 -0.05569 -2.06286 14 -0.04625 -1.80500 15 -0.03680 -1.54715 16 -0.02757 -1.28930 17 -0.01888 -1.03145 18 -0.01116 -0.77360 19 -0.00504 -0.51575 20 -0.00121 -0.25790 21 0.00000 0.00000 22 -0.00096 0.25780 23 -0.00328 0.51557 24 -0.00631 0.77336 25 -0.00962 1.03116 26 -0.01299 1.28898 27 -0.01627 1.54681 28 -0.01941 1.80465 29 -0.02235 2.06250 30 -0.02508 2.32037 31 -0.02760 2.57823 32 -0.02991 2.83611 33 -0.03202 3.09399 34 -0.03393 3.35187 35 -0.03565 3.60974 36 -0.03721 3.86762 37 -0.03860 4.12549 38 -0.03986 4.38336 39 -0.04098 4.64123 40 -0.04198 4.89908 41 -0.04288 5.15694 42 -0.04368 5.41479 43 -0.04440 5.67264 44 -0.04505 5.93049 45 -0.04563 6.18835 46 -0.04615 6.44622 47 -0.04661 6.70409 48 -0.04704 6.96197 49 -0.04741 7.21986 50 -0.04776 7.47775 51 -0.04806 7.73565 52 -0.04833 7.99355 53 -0.04858 8.25145 54 -0.04880 8.50935 55 -0.04899 8.76725 56 -0.04916 9.02515 57 -0.04931 9.28306 58 -0.04945 9.54096 59 -0.04956 9.79887 60 -0.04966 10.05677 61 -0.04975 10.31468 62 -0.04983 10.57259 63 -0.04989 10.83049 64 -0.04994 11.08840 65 -0.04999 11.34630 66 -0.05003 11.60419 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649073 0.669715 1.466138 2 6 0 0.765076 1.302538 0.095256 3 6 0 2.078180 0.774363 -0.547628 4 6 0 2.078667 -0.772188 -0.548855 5 6 0 0.765898 -1.302212 0.093190 6 6 0 0.649498 -0.671640 1.465075 7 1 0 0.575419 1.307895 2.332042 8 1 0 0.747982 2.408560 0.141885 9 1 0 2.188752 1.167327 -1.572036 10 1 0 2.189486 -1.163456 -1.573885 11 1 0 0.749503 -2.408317 0.138061 12 1 0 0.576248 -1.311239 2.329964 13 6 0 -0.390402 -0.778807 -0.802201 14 8 0 -1.682932 -1.152640 -0.277954 15 6 0 -2.285109 -0.000977 0.342883 16 6 0 -0.390887 0.779826 -0.800973 17 1 0 -3.349298 -0.001098 0.068854 18 1 0 -2.064004 -0.001746 1.420139 19 8 0 -1.683657 1.152027 -0.276160 20 1 0 2.943281 -1.154982 0.021868 21 1 0 2.942553 1.156796 0.023703 22 1 0 -0.371826 -1.232246 -1.810939 23 1 0 -0.372580 1.234866 -1.808995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.471548 1.554513 0.000000 4 C 2.860598 2.538678 1.546551 0.000000 5 C 2.405646 2.604751 2.538679 1.554512 0.000000 6 C 1.341355 2.405647 2.860599 2.471548 1.514344 7 H 1.078187 2.244818 3.291723 3.858246 3.444038 8 H 2.187924 1.107136 2.217083 3.516390 3.711135 9 H 3.442199 2.196588 1.102751 2.195618 3.300926 10 H 3.869771 3.300925 2.195617 1.102750 2.196587 11 H 3.353827 3.711135 3.516391 2.217082 1.107136 12 H 2.162332 3.444039 3.858247 3.291723 2.244818 13 C 2.885150 2.544122 2.927634 2.482041 1.553289 14 O 3.435270 3.487109 4.234622 3.790482 2.481308 15 C 3.212624 3.326274 4.520226 4.520232 3.326290 16 C 2.496685 1.553289 2.482037 2.927629 2.544124 17 H 4.288283 4.316045 5.517146 5.517150 4.316055 18 H 2.795311 3.385287 4.651036 4.651047 3.385314 19 O 2.951247 2.481310 3.790481 4.234625 3.487124 20 H 3.267847 3.284717 2.189771 1.104452 2.183520 21 H 2.752802 2.183521 1.104453 2.189772 3.284718 22 H 3.924147 3.369163 3.409540 2.794535 2.219238 23 H 3.477021 2.219238 2.794519 3.409520 3.369155 6 7 8 9 10 6 C 0.000000 7 H 2.162331 0.000000 8 H 3.353828 2.457240 0.000000 9 H 3.869773 4.226633 2.560078 0.000000 10 H 3.442197 4.895820 4.216764 2.330785 0.000000 11 H 2.187925 4.319038 4.816879 4.216765 2.560076 12 H 1.078187 2.619135 4.319038 4.895822 4.226632 13 C 2.496681 3.887237 3.513762 3.321463 2.720160 14 O 2.951227 4.238686 4.332176 4.695405 4.083524 15 C 3.212634 3.721897 3.878905 5.004725 5.004733 16 C 2.885157 3.320902 2.199722 2.720153 3.321455 17 H 4.288290 4.715813 4.753892 5.893024 5.893029 18 H 2.795329 3.084360 3.918006 5.329707 5.329721 19 O 3.435298 3.454047 2.768845 4.083513 4.695401 20 H 2.752800 4.124250 4.187192 2.915985 1.764853 21 H 3.267848 3.309771 2.529234 1.764854 2.915985 22 H 3.477017 4.951149 4.280533 3.517327 2.573178 23 H 3.924148 4.248791 2.537548 2.573156 3.517301 11 12 13 14 15 11 H 0.000000 12 H 2.457241 0.000000 13 C 2.199722 3.320896 0.000000 14 O 2.768851 3.454024 1.444029 0.000000 15 C 3.878931 3.721913 2.346519 1.440271 0.000000 16 C 3.513764 3.887245 1.558634 2.382720 2.346516 17 H 4.753910 4.715824 3.180980 2.055018 1.098904 18 H 3.918051 3.084393 2.888522 2.086454 1.099713 19 O 4.332193 4.238719 2.382719 2.304667 1.440270 20 H 2.529232 3.309769 3.454568 4.635919 5.363845 21 H 4.187192 4.124251 3.941734 5.178764 5.363838 22 H 2.537543 4.248784 1.106121 2.018756 3.132989 23 H 4.280523 4.951153 2.251407 3.124306 3.132994 16 17 18 19 20 16 C 0.000000 17 H 3.180980 0.000000 18 H 2.888514 1.864928 0.000000 19 O 1.444028 2.055016 2.086454 0.000000 20 H 3.941729 6.397672 5.325224 5.178771 0.000000 21 H 3.454565 6.397667 5.325210 4.635921 2.311779 22 H 2.251406 3.730239 3.849345 3.124293 3.788811 23 H 1.106121 3.730251 3.849342 2.018754 4.478657 21 22 23 21 H 0.000000 22 H 4.478677 0.000000 23 H 3.788797 2.467113 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267730 1.1684987 1.0611354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159086 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159083 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899108 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.483926 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773290 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899109 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865744 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883921 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483924 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858614 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858614 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862709 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862708 Mulliken charges: 1 1 C -0.159086 2 C -0.122500 3 C -0.271159 4 C -0.271159 5 C -0.122500 6 C -0.159083 7 H 0.145401 8 H 0.141026 9 H 0.132150 10 H 0.132150 11 H 0.141026 12 H 0.145401 13 C 0.100892 14 O -0.483926 15 C 0.226710 16 C 0.100891 17 H 0.134256 18 H 0.116079 19 O -0.483924 20 H 0.141386 21 H 0.141386 22 H 0.137291 23 H 0.137292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013686 2 C 0.018526 3 C 0.002377 4 C 0.002377 5 C 0.018526 6 C -0.013683 13 C 0.238183 14 O -0.483926 15 C 0.477045 16 C 0.238183 19 O -0.483924 APT charges: 1 1 C -0.159086 2 C -0.122500 3 C -0.271159 4 C -0.271159 5 C -0.122500 6 C -0.159083 7 H 0.145401 8 H 0.141026 9 H 0.132150 10 H 0.132150 11 H 0.141026 12 H 0.145401 13 C 0.100892 14 O -0.483926 15 C 0.226710 16 C 0.100891 17 H 0.134256 18 H 0.116079 19 O -0.483924 20 H 0.141386 21 H 0.141386 22 H 0.137291 23 H 0.137292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013686 2 C 0.018526 3 C 0.002377 4 C 0.002377 5 C 0.018526 6 C -0.013683 13 C 0.238183 14 O -0.483926 15 C 0.477045 16 C 0.238183 19 O -0.483924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0008 Z= -0.0531 Tot= 2.2733 N-N= 3.879874631895D+02 E-N=-6.995771624805D+02 KE=-3.767439188536D+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 0.013 43.105 This type of calculation cannot be archived. TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:12:29 2018.