Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9524. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exerc ise 2_endo product_frozen_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------------------------------------- WLT_exercise 2_endo product_frozen_TS_IRC ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60036 -0.70457 1.45222 C 0.59984 0.7034 1.45262 C 0.99002 1.35637 0.29127 C 0.99131 -1.35664 0.29071 C -0.62226 -0.69904 -0.95615 C -0.62255 0.70031 -0.95521 C 2.08088 0.77182 -0.57389 C 2.08156 -0.77069 -0.57429 H 2.01933 -1.15628 -1.60869 H 3.05526 -1.13588 -0.18248 H 2.01841 1.15771 -1.60817 H 3.05417 1.13778 -0.18181 H 0.13853 -1.25045 2.26964 H 0.13763 1.2485 2.27032 H 0.83553 2.42977 0.18947 H 0.83716 -2.42998 0.18802 O -1.74891 -1.16434 -0.24477 O -1.74954 1.16402 -0.24304 C -2.40424 -0.00073 0.32785 H -0.2942 -1.41317 -1.68699 H -0.29562 1.4155 -1.68561 H -3.44965 -0.0008 -0.00512 H -2.23841 -0.00151 1.4131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407968 0.000000 3 C 2.397318 1.388295 0.000000 4 C 1.388217 2.397295 2.713004 0.000000 5 C 2.700938 3.043440 2.894855 2.142585 0.000000 6 C 3.043833 2.700354 2.141151 2.896182 1.399345 7 C 2.911495 2.510956 1.510017 2.542639 3.101040 8 C 2.510990 2.911491 2.542640 1.510032 2.731588 9 H 3.403923 3.852913 3.314011 2.169028 2.759138 10 H 2.980745 3.476431 3.271229 2.128982 3.783325 11 H 3.852916 3.403993 2.169076 3.314003 3.293290 12 H 3.476420 2.980565 2.128914 3.271203 4.182055 13 H 1.086019 2.167449 3.381493 2.157469 3.359844 14 H 2.167455 1.086003 2.157515 3.381468 3.844530 15 H 3.387321 2.152085 1.089228 3.790959 3.636895 16 H 2.152054 3.387273 3.790844 1.089212 2.536772 17 O 2.934321 3.447643 3.760732 2.798662 1.411358 18 O 3.447831 2.933771 2.797800 3.761758 2.291352 19 C 3.284383 3.284110 3.655688 3.656441 2.304724 20 H 3.340214 3.890549 3.637735 2.359456 1.073191 21 H 3.891462 3.340277 2.358904 3.639609 2.260546 22 H 4.361386 4.361112 4.651934 4.652731 3.063687 23 H 2.924790 2.924742 3.677653 3.677931 2.951586 6 7 8 9 10 6 C 0.000000 7 C 2.731125 0.000000 8 C 3.101802 1.542511 0.000000 9 H 3.294462 2.189095 1.105683 0.000000 10 H 4.182707 2.177601 1.111294 1.762855 0.000000 11 H 2.758671 1.105686 2.188982 2.313987 2.892787 12 H 3.782569 1.111286 2.177673 2.893018 2.273654 13 H 3.845040 3.993487 3.477563 4.311346 3.812263 14 H 3.358933 3.477494 3.993465 4.936639 4.496001 15 H 2.535219 2.209613 3.518359 4.182635 4.216560 16 H 3.638198 3.518362 2.209724 2.499602 2.594600 17 O 2.291361 4.303989 3.864721 4.007491 4.804665 18 O 1.411497 3.864630 4.304669 4.631756 5.327227 19 C 2.304797 4.639633 4.639942 4.965219 5.599566 20 H 2.260559 3.413823 2.700955 2.329070 3.682310 21 H 1.073252 2.701478 3.415475 3.461060 4.471842 22 H 3.063776 5.613127 5.613466 5.815181 6.605588 23 H 2.951686 4.816887 4.816999 5.347245 5.644078 11 12 13 14 15 11 H 0.000000 12 H 1.762866 0.000000 13 H 4.936656 4.496017 0.000000 14 H 4.311409 3.812006 2.498941 0.000000 15 H 2.499763 2.594115 4.284498 2.492475 0.000000 16 H 4.182488 4.216729 2.492496 4.284451 4.859753 17 O 4.630715 5.326661 3.145169 3.963144 4.448097 18 O 4.007628 4.804171 3.963328 3.144119 2.910631 19 C 4.964873 5.599119 3.434817 3.434358 4.052477 20 H 3.458881 4.470407 3.983549 4.788662 4.423303 21 H 2.329634 3.682344 4.789547 3.983088 2.413332 22 H 5.814779 6.605095 4.428446 4.427972 4.930351 23 H 5.347185 5.643854 2.818386 2.818311 4.105792 16 17 18 19 20 16 H 0.000000 17 O 2.911520 0.000000 18 O 4.449014 2.328367 0.000000 19 C 4.053087 1.453047 1.452990 0.000000 20 H 2.414451 2.063516 3.293168 3.241425 0.000000 21 H 4.425093 3.292973 2.063529 3.241295 2.828674 22 H 4.931027 2.074556 2.074561 1.097162 3.844524 23 H 4.105783 2.083347 2.083328 1.097850 3.922158 21 22 23 21 H 0.000000 22 H 3.844203 0.000000 23 H 3.922293 1.865064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9537025 1.0814103 0.9942572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1476162339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615365138208E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.13D-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 -- -1.16559 -1.08684 -1.05742 -0.96429 -0.95372 Alpha occ. eigenvalues -- -0.94496 -0.86781 -0.80108 -0.78774 -0.76551 Alpha occ. eigenvalues -- -0.65828 -0.63425 -0.62157 -0.60249 -0.58369 Alpha occ. eigenvalues -- -0.56781 -0.55266 -0.52883 -0.50293 -0.49929 Alpha occ. eigenvalues -- -0.49386 -0.48619 -0.46380 -0.46174 -0.44394 Alpha occ. eigenvalues -- -0.42941 -0.42389 -0.38878 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01634 0.01789 0.06113 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14883 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17376 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174340 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993828 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 4.264621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.264531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857816 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857806 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.856687 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856663 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867965 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425825 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425970 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786514 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825322 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825339 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871914 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873677 Mulliken charges: 1 1 C -0.174340 2 C -0.174588 3 C -0.096527 4 C -0.096791 5 C 0.006118 6 C 0.006172 7 C -0.264621 8 C -0.264531 9 H 0.129270 10 H 0.142184 11 H 0.129279 12 H 0.142194 13 H 0.143313 14 H 0.143337 15 H 0.132035 16 H 0.132056 17 O -0.425825 18 O -0.425970 19 C 0.213486 20 H 0.174678 21 H 0.174661 22 H 0.128086 23 H 0.126323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031027 2 C -0.031251 3 C 0.035508 4 C 0.035265 5 C 0.180795 6 C 0.180834 7 C 0.006852 8 C 0.006923 17 O -0.425825 18 O -0.425970 19 C 0.467895 APT charges: 1 1 C -0.174340 2 C -0.174588 3 C -0.096527 4 C -0.096791 5 C 0.006118 6 C 0.006172 7 C -0.264621 8 C -0.264531 9 H 0.129270 10 H 0.142184 11 H 0.129279 12 H 0.142194 13 H 0.143313 14 H 0.143337 15 H 0.132035 16 H 0.132056 17 O -0.425825 18 O -0.425970 19 C 0.213486 20 H 0.174678 21 H 0.174661 22 H 0.128086 23 H 0.126323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031027 2 C -0.031251 3 C 0.035508 4 C 0.035265 5 C 0.180795 6 C 0.180834 7 C 0.006852 8 C 0.006923 17 O -0.425825 18 O -0.425970 19 C 0.467895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0004 Z= -0.8208 Tot= 1.4156 N-N= 3.821476162339D+02 E-N=-6.880866231836D+02 KE=-3.752936981133D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.137 -0.008 83.056 0.857 0.019 68.582 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011432 0.000067077 0.000090655 2 6 -0.000015284 -0.000063062 0.000087082 3 6 -0.000027972 0.000127658 -0.000045542 4 6 -0.000011746 -0.000101802 -0.000079536 5 6 0.000013287 -0.000006999 -0.000037434 6 6 0.000023882 0.000002585 -0.000002148 7 6 0.000042046 -0.000019229 -0.000033070 8 6 0.000027406 -0.000002852 0.000004884 9 1 -0.000004728 0.000001031 -0.000003348 10 1 0.000001033 -0.000012661 -0.000000476 11 1 -0.000004960 0.000010279 -0.000000660 12 1 0.000007709 0.000003544 -0.000002406 13 1 -0.000001865 0.000004730 0.000002562 14 1 0.000002960 -0.000002373 0.000006914 15 1 -0.000004218 0.000027729 0.000016093 16 1 -0.000001427 -0.000015005 0.000005043 17 8 -0.000010837 -0.000063680 0.000016238 18 8 -0.000002475 0.000063612 -0.000009307 19 6 -0.000003502 -0.000006637 -0.000000495 20 1 -0.000008569 -0.000016565 -0.000011192 21 1 -0.000011210 0.000001354 -0.000009290 22 1 -0.000002029 0.000001385 0.000002535 23 1 0.000003931 -0.000000119 0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127658 RMS 0.000033622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639570 -0.710185 1.444992 2 6 0 0.639054 0.709030 1.445394 3 6 0 1.040271 1.360300 0.299863 4 6 0 1.041530 -1.360553 0.299286 5 6 0 -0.597141 -0.691994 -0.971729 6 6 0 -0.597463 0.693288 -0.970810 7 6 0 2.117989 0.771715 -0.578023 8 6 0 2.118673 -0.770574 -0.578416 9 1 0 2.053335 -1.156673 -1.612127 10 1 0 3.094666 -1.135011 -0.189767 11 1 0 2.052409 1.158122 -1.611607 12 1 0 3.093579 1.136927 -0.189107 13 1 0 0.165695 -1.247886 2.261158 14 1 0 0.164798 1.245943 2.261839 15 1 0 0.874881 2.430836 0.185361 16 1 0 0.876545 -2.431048 0.183939 17 8 0 -1.711152 -1.164747 -0.248221 18 8 0 -1.711779 1.164439 -0.246489 19 6 0 -2.367259 -0.000723 0.324186 20 1 0 -0.241720 -1.419946 -1.675342 21 1 0 -0.243125 1.422300 -1.673955 22 1 0 -3.412663 -0.000797 -0.008625 23 1 0 -2.200741 -0.001500 1.409310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419215 0.000000 3 C 2.399747 1.377450 0.000000 4 C 1.377386 2.399734 2.720853 0.000000 5 C 2.714835 3.055083 2.917186 2.178920 0.000000 6 C 3.055501 2.714271 2.177542 2.918511 1.385283 7 C 2.911072 2.507069 1.509501 2.544602 3.109563 8 C 2.507105 2.911067 2.544592 1.509527 2.745272 9 H 3.397655 3.850906 3.319210 2.172283 2.766054 10 H 2.980002 3.479119 3.269075 2.122595 3.799627 11 H 3.850907 3.397722 2.172330 3.319204 3.294312 12 H 3.479118 2.979830 2.122513 3.269073 4.192716 13 H 1.086189 2.172340 3.378490 2.151446 3.367862 14 H 2.172345 1.086175 2.151483 3.378475 3.846052 15 H 3.392352 2.146605 1.089272 3.796759 3.641123 16 H 2.146575 3.392309 3.796651 1.089259 2.555705 17 O 2.932489 3.450050 3.774465 2.813426 1.409957 18 O 3.450241 2.931942 2.812587 3.775469 2.283580 19 C 3.286422 3.286149 3.669365 3.670096 2.300125 20 H 3.319174 3.879084 3.643446 2.355719 1.072991 21 H 3.880009 3.319237 2.355187 3.645310 2.255812 22 H 4.363122 4.362848 4.666517 4.667289 3.054912 23 H 2.927606 2.927558 3.686398 3.686665 2.952569 6 7 8 9 10 6 C 0.000000 7 C 2.744834 0.000000 8 C 3.110347 1.542289 0.000000 9 H 3.295508 2.189116 1.105396 0.000000 10 H 4.193390 2.177210 1.111946 1.762938 0.000000 11 H 2.765595 1.105399 2.189006 2.314796 2.892471 12 H 3.798904 1.111940 2.177284 2.892697 2.271938 13 H 3.846581 3.993894 3.479242 4.309737 3.820817 14 H 3.366970 3.479176 3.993873 4.934242 4.501493 15 H 2.554135 2.209244 3.518438 4.182098 4.217041 16 H 3.642475 3.518446 2.209353 2.496942 2.596041 17 O 2.283579 4.303600 3.864190 4.003956 4.806265 18 O 1.410080 3.864101 4.304279 4.629105 5.328471 19 C 2.300184 4.639838 4.640146 4.962578 5.602088 20 H 2.255810 3.402310 2.682607 2.310970 3.663276 21 H 1.073045 2.683130 3.403967 3.453788 4.459092 22 H 3.054981 5.613297 5.613635 5.812435 6.607919 23 H 2.952660 4.816512 4.816624 5.344218 5.646524 11 12 13 14 15 11 H 0.000000 12 H 1.762949 0.000000 13 H 4.934255 4.501515 0.000000 14 H 4.309800 3.820573 2.493829 0.000000 15 H 2.497092 2.595583 4.283092 2.493983 0.000000 16 H 4.181960 4.217209 2.493996 4.283049 4.861885 17 O 4.628060 5.327911 3.134717 3.953608 4.450144 18 O 4.004086 4.805780 3.953797 3.133671 2.912227 19 C 4.962226 5.601649 3.423906 3.423447 4.055025 20 H 3.451598 4.457657 3.961265 4.772171 4.420129 21 H 2.311526 3.663305 4.773064 3.960805 2.392518 22 H 5.812028 6.607434 4.417216 4.416741 4.932901 23 H 5.344151 5.646307 2.806982 2.806902 4.107769 16 17 18 19 20 16 H 0.000000 17 O 2.913152 0.000000 18 O 4.451091 2.329187 0.000000 19 C 4.055665 1.453644 1.453591 0.000000 20 H 2.393693 2.064227 3.298748 3.245031 0.000000 21 H 4.421959 3.298580 2.064243 3.244920 2.842246 22 H 4.933610 2.075410 2.075418 1.097102 3.853156 23 H 4.107789 2.083327 2.083306 1.097826 3.919800 21 22 23 21 H 0.000000 22 H 3.852856 0.000000 23 H 3.919947 1.865287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9494672 1.0783633 0.9917142 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9828850091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.071569 0.000014 -0.007562 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) = -0.710174563420E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=2.33D-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=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.37D-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 0.000534462 -0.002478887 -0.000850124 2 6 0.000530034 0.002483365 -0.000852664 3 6 0.008138376 0.003258025 0.006991619 4 6 0.008140374 -0.003231906 0.006943494 5 6 -0.007899834 0.002533713 -0.007722369 6 6 -0.007906294 -0.002532568 -0.007699996 7 6 -0.000286913 -0.000057438 0.000123472 8 6 -0.000302446 0.000033711 0.000161426 9 1 -0.000268199 -0.000025198 0.000060879 10 1 0.000122084 0.000054909 -0.000233229 11 1 -0.000268824 0.000036246 0.000063656 12 1 0.000129249 -0.000063999 -0.000235698 13 1 -0.000529416 0.000163825 -0.000253575 14 1 -0.000524683 -0.000161864 -0.000249290 15 1 0.000195492 0.000097638 0.000099265 16 1 0.000199905 -0.000085899 0.000089352 17 8 -0.000241959 -0.000388346 0.000630921 18 8 -0.000233478 0.000386652 0.000602204 19 6 -0.000649773 -0.000008378 0.000357265 20 1 0.000591156 -0.000120877 0.000956406 21 1 0.000589509 0.000105971 0.000959199 22 1 -0.000046961 0.000001227 0.000034901 23 1 -0.000011860 0.000000078 0.000022885 ------------------------------------------------------------------- Cartesian Forces: Max 0.008140374 RMS 0.002764456 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 = 0.000019475 at pt 18 Maximum DWI gradient std dev = 0.030291139 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 0.640644 -0.714667 1.443084 2 6 0 0.640126 0.713521 1.443500 3 6 0 1.053517 1.365283 0.311939 4 6 0 1.054747 -1.365487 0.311294 5 6 0 -0.610342 -0.686934 -0.984229 6 6 0 -0.610660 0.688205 -0.983278 7 6 0 2.117650 0.771676 -0.577746 8 6 0 2.118320 -0.770547 -0.578114 9 1 0 2.048058 -1.156919 -1.611212 10 1 0 3.097483 -1.133878 -0.194770 11 1 0 2.047120 1.158474 -1.610662 12 1 0 3.096467 1.135673 -0.194155 13 1 0 0.155255 -1.245384 2.257084 14 1 0 0.154446 1.243438 2.257837 15 1 0 0.879558 2.433234 0.187796 16 1 0 0.881226 -2.433379 0.186238 17 8 0 -1.711562 -1.165241 -0.247441 18 8 0 -1.712182 1.164923 -0.245747 19 6 0 -2.368280 -0.000731 0.324752 20 1 0 -0.229461 -1.425894 -1.661118 21 1 0 -0.230823 1.428131 -1.659746 22 1 0 -3.413678 -0.000783 -0.007903 23 1 0 -2.200992 -0.001492 1.409727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428188 0.000000 3 C 2.403361 1.369714 0.000000 4 C 1.369670 2.403346 2.730770 0.000000 5 C 2.730857 3.069009 2.942800 2.216153 0.000000 6 C 3.069372 2.730268 2.214838 2.944002 1.375139 7 C 2.911102 2.504375 1.508737 2.547080 3.120049 8 C 2.504374 2.911089 2.547111 1.508704 2.759985 9 H 3.391921 3.848647 3.324023 2.173982 2.771477 10 H 2.982342 3.483593 3.268082 2.117195 3.817194 11 H 3.848662 3.391979 2.174031 3.324018 3.295459 12 H 3.483587 2.982237 2.117191 3.268012 4.205537 13 H 1.086213 2.175851 3.377284 2.147000 3.376998 14 H 2.175864 1.086205 2.147020 3.377286 3.849965 15 H 3.397367 2.142786 1.089124 3.804763 3.650875 16 H 2.142782 3.397325 3.804645 1.089102 2.577758 17 O 2.931512 3.452458 3.789739 2.829267 1.408659 18 O 3.452650 2.930985 2.828470 3.790668 2.277890 19 C 3.288464 3.288201 3.684407 3.685085 2.296661 20 H 3.301363 3.869358 3.650980 2.354410 1.072059 21 H 3.870218 3.301418 2.353937 3.652668 2.252522 22 H 4.364919 4.364645 4.682336 4.683068 3.046754 23 H 2.929953 2.929904 3.696626 3.696873 2.954831 6 7 8 9 10 6 C 0.000000 7 C 2.759547 0.000000 8 C 3.120810 1.542223 0.000000 9 H 3.296599 2.189149 1.105220 0.000000 10 H 4.206193 2.176667 1.112529 1.762990 0.000000 11 H 2.771021 1.105216 2.189143 2.315393 2.891866 12 H 3.816508 1.112528 2.176665 2.891918 2.269552 13 H 3.850369 3.994469 3.481012 4.307464 3.831544 14 H 3.376167 3.480985 3.994441 4.931229 4.508701 15 H 2.576294 2.209005 3.519284 4.182227 4.217800 16 H 3.652093 3.519203 2.208992 2.494329 2.597242 17 O 2.277873 4.303906 3.864341 3.999336 4.809436 18 O 1.408745 3.864256 4.304563 4.625457 5.331038 19 C 2.296694 4.640547 4.640837 4.958707 5.606112 20 H 2.252598 3.392925 2.667294 2.293891 3.647466 21 H 1.072089 2.667767 3.394494 3.446467 4.448333 22 H 3.046797 5.614000 5.614328 5.808426 6.611660 23 H 2.954880 4.816483 4.816577 5.339992 5.650713 11 12 13 14 15 11 H 0.000000 12 H 1.762992 0.000000 13 H 4.931242 4.508740 0.000000 14 H 4.307519 3.831366 2.488823 0.000000 15 H 2.494527 2.596966 4.282382 2.495289 0.000000 16 H 4.182053 4.217835 2.495350 4.282373 4.866613 17 O 4.624469 5.330496 3.124752 3.944635 4.455598 18 O 3.999423 4.809014 3.944751 3.123843 2.917822 19 C 4.958361 5.605724 3.413399 3.413052 4.060960 20 H 3.444463 4.446955 3.941179 4.757197 4.420552 21 H 2.294373 3.647513 4.757972 3.940812 2.378359 22 H 5.808014 6.611219 4.406413 4.406038 4.939091 23 H 5.339918 5.650545 2.795922 2.795931 4.112274 16 17 18 19 20 16 H 0.000000 17 O 2.918699 0.000000 18 O 4.456473 2.330165 0.000000 19 C 4.061558 1.454223 1.454195 0.000000 20 H 2.379364 2.064714 3.303645 3.247971 0.000000 21 H 4.422168 3.303448 2.064727 3.247861 2.854026 22 H 4.939778 2.076183 2.076182 1.097049 3.860479 23 H 4.112307 2.083281 2.083280 1.097797 3.917390 21 22 23 21 H 0.000000 22 H 3.860175 0.000000 23 H 3.917532 1.865552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9433912 1.0746264 0.9886301 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7318568250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000079 0.000000 0.000202 Rot= 1.000000 -0.000001 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) = -0.942231655773E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-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=7.79D-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=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=9.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000822684 -0.003504398 -0.001268705 2 6 0.000826034 0.003507502 -0.001259691 3 6 0.012837345 0.004915769 0.010932978 4 6 0.012804133 -0.004903324 0.010899479 5 6 -0.012458886 0.003632620 -0.012119749 6 6 -0.012473253 -0.003638219 -0.012129901 7 6 -0.000220296 -0.000005884 0.000403689 8 6 -0.000222973 0.000007642 0.000400687 9 1 -0.000462039 -0.000023798 0.000099060 10 1 0.000249968 0.000118126 -0.000450204 11 1 -0.000462993 0.000023847 0.000099587 12 1 0.000251181 -0.000118748 -0.000451572 13 1 -0.000809197 0.000217906 -0.000354775 14 1 -0.000807974 -0.000218567 -0.000352901 15 1 0.000467143 0.000199534 0.000242205 16 1 0.000467444 -0.000199143 0.000241682 17 8 -0.000649771 -0.000548903 0.000989659 18 8 -0.000647023 0.000540054 0.000970698 19 6 -0.001055584 -0.000002662 0.000588269 20 1 0.000827070 -0.000273079 0.001213275 21 1 0.000830537 0.000273233 0.001214463 22 1 -0.000083438 -0.000000097 0.000058576 23 1 -0.000030110 0.000000589 0.000033190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012837345 RMS 0.004321659 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 = 0.000015763 at pt 45 Maximum DWI gradient std dev = 0.019119735 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.51546 # 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 0.641537 -0.718331 1.441739 2 6 0 0.641023 0.717188 1.442163 3 6 0 1.067180 1.370439 0.323631 4 6 0 1.068375 -1.370632 0.322952 5 6 0 -0.623693 -0.682972 -0.997102 6 6 0 -0.624030 0.684240 -0.996167 7 6 0 2.117591 0.771683 -0.577240 8 6 0 2.118259 -0.770553 -0.577611 9 1 0 2.041909 -1.157104 -1.610088 10 1 0 3.101167 -1.132374 -0.200992 11 1 0 2.040958 1.158659 -1.609533 12 1 0 3.100167 1.134168 -0.200393 13 1 0 0.145042 -1.242967 2.253067 14 1 0 0.144244 1.241012 2.253835 15 1 0 0.886505 2.436188 0.191652 16 1 0 0.888178 -2.436332 0.190091 17 8 0 -1.712213 -1.165687 -0.246644 18 8 0 -1.712830 1.165363 -0.244963 19 6 0 -2.369428 -0.000734 0.325386 20 1 0 -0.219163 -1.431058 -1.648514 21 1 0 -0.220488 1.433299 -1.647119 22 1 0 -3.414839 -0.000785 -0.007119 23 1 0 -2.201418 -0.001485 1.410200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435519 0.000000 3 C 2.407135 1.363621 0.000000 4 C 1.363588 2.407126 2.741071 0.000000 5 C 2.747727 3.083824 2.969829 2.253556 0.000000 6 C 3.084193 2.747162 2.252315 2.970994 1.367212 7 C 2.911212 2.502242 1.507794 2.549649 3.131605 8 C 2.502241 2.911201 2.549677 1.507768 2.775238 9 H 3.386327 3.845997 3.328339 2.174857 2.775966 10 H 2.986599 3.489004 3.267477 2.112705 3.835406 11 H 3.846001 3.386379 2.174906 3.328321 3.296520 12 H 3.489013 2.986512 2.112691 3.267428 4.219464 13 H 1.086280 2.178479 3.376826 2.143405 3.386465 14 H 2.178492 1.086274 2.143421 3.376835 3.854872 15 H 3.402016 2.139860 1.088982 3.813422 3.663740 16 H 2.139855 3.401979 3.813316 1.088963 2.601818 17 O 2.931024 3.454708 3.805545 2.845718 1.407507 18 O 3.454896 2.930508 2.844962 3.806429 2.273384 19 C 3.290456 3.290200 3.700053 3.700692 2.293908 20 H 3.286099 3.860981 3.659566 2.355438 1.071268 21 H 3.861818 3.286135 2.354972 3.661198 2.250266 22 H 4.366720 4.366454 4.698739 4.699429 3.039069 23 H 2.932107 2.932061 3.707632 3.707859 2.957827 6 7 8 9 10 6 C 0.000000 7 C 2.774821 0.000000 8 C 3.132373 1.542237 0.000000 9 H 3.297677 2.189229 1.105106 0.000000 10 H 4.220128 2.175872 1.113043 1.763006 0.000000 11 H 2.775509 1.105102 2.189223 2.315763 2.890824 12 H 3.834753 1.113043 2.175868 2.890861 2.266542 13 H 3.855271 3.995047 3.482743 4.304584 3.843606 14 H 3.385669 3.482723 3.995024 4.927676 4.516916 15 H 2.600374 2.208471 3.520252 4.182460 4.218238 16 H 3.664962 3.520173 2.208457 2.491619 2.598186 17 O 2.273358 4.304660 3.864994 3.994056 4.813711 18 O 1.407577 3.864909 4.305307 4.621199 5.334425 19 C 2.293928 4.641628 4.641914 4.954104 5.611158 20 H 2.250325 3.385280 2.654551 2.277932 3.634436 21 H 1.071295 2.654994 3.386820 3.439477 4.439297 22 H 3.039094 5.615116 5.615441 5.803678 6.616374 23 H 2.957866 4.816798 4.816894 5.335111 5.656169 11 12 13 14 15 11 H 0.000000 12 H 1.763008 0.000000 13 H 4.927675 4.516968 0.000000 14 H 4.304639 3.843453 2.483979 0.000000 15 H 2.491808 2.597933 4.281983 2.496397 0.000000 16 H 4.182285 4.218275 2.496446 4.281978 4.872520 17 O 4.620210 5.333898 3.115111 3.935864 4.463063 18 O 3.994124 4.813305 3.935974 3.114232 2.926118 19 C 4.953747 5.610786 3.403183 3.402851 4.069099 20 H 3.437485 4.437949 3.923055 4.743454 4.423155 21 H 2.278372 3.634453 4.744203 3.922684 2.369028 22 H 5.803255 6.615949 4.395930 4.395571 4.947717 23 H 5.335023 5.656016 2.785242 2.785256 4.118540 16 17 18 19 20 16 H 0.000000 17 O 2.926996 0.000000 18 O 4.463936 2.331051 0.000000 19 C 4.069698 1.454740 1.454717 0.000000 20 H 2.370074 2.065154 3.307930 3.250500 0.000000 21 H 4.424763 3.307764 2.065167 3.250411 2.864358 22 H 4.948407 2.076850 2.076850 1.097016 3.866808 23 H 4.118586 2.083223 2.083222 1.097747 3.915194 21 22 23 21 H 0.000000 22 H 3.866533 0.000000 23 H 3.915339 1.865793 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9366920 1.0704832 0.9852843 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4392754097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000087 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124450770089E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=7.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-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=4.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=7.45D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.06D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807870 -0.003333968 -0.000945333 2 6 0.000812121 0.003336202 -0.000935857 3 6 0.015282156 0.005917684 0.012440927 4 6 0.015245213 -0.005905212 0.012404172 5 6 -0.014672701 0.003235821 -0.014490763 6 6 -0.014692997 -0.003237167 -0.014507882 7 6 0.000153947 0.000046555 0.000703627 8 6 0.000149409 -0.000045438 0.000700478 9 1 -0.000622980 -0.000012076 0.000129160 10 1 0.000374142 0.000155959 -0.000648745 11 1 -0.000624202 0.000012164 0.000129790 12 1 0.000375815 -0.000156223 -0.000650413 13 1 -0.000914163 0.000235110 -0.000388374 14 1 -0.000913205 -0.000235965 -0.000387156 15 1 0.000775537 0.000312796 0.000450501 16 1 0.000776096 -0.000312811 0.000450106 17 8 -0.001158844 -0.000641755 0.001183330 18 8 -0.001156515 0.000631408 0.001164316 19 6 -0.001353968 -0.000003124 0.000752310 20 1 0.000757329 -0.000307459 0.001160095 21 1 0.000760405 0.000307080 0.001162694 22 1 -0.000113643 -0.000000227 0.000078932 23 1 -0.000046823 0.000000645 0.000044084 ------------------------------------------------------------------- Cartesian Forces: Max 0.015282156 RMS 0.005053363 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 = 0.000010562 at pt 45 Maximum DWI gradient std dev = 0.010382534 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.77319 # 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 0.642269 -0.721224 1.440936 2 6 0 0.641759 0.720083 1.441369 3 6 0 1.081126 1.375765 0.334964 4 6 0 1.082288 -1.375946 0.334253 5 6 0 -0.637138 -0.680054 -1.010315 6 6 0 -0.637493 0.681322 -1.009396 7 6 0 2.117924 0.771739 -0.576511 8 6 0 2.118587 -0.770608 -0.576885 9 1 0 2.034784 -1.157128 -1.608761 10 1 0 3.105745 -1.130718 -0.208574 11 1 0 2.033820 1.158683 -1.608199 12 1 0 3.104764 1.132510 -0.207993 13 1 0 0.135255 -1.240675 2.249222 14 1 0 0.134466 1.238711 2.250003 15 1 0 0.896087 2.439913 0.197424 16 1 0 0.897766 -2.440058 0.195859 17 8 0 -1.713143 -1.166126 -0.245838 18 8 0 -1.713760 1.165795 -0.244169 19 6 0 -2.370699 -0.000737 0.326087 20 1 0 -0.211506 -1.435459 -1.638267 21 1 0 -0.212798 1.437703 -1.636846 22 1 0 -3.416171 -0.000788 -0.006196 23 1 0 -2.201964 -0.001478 1.410725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441308 0.000000 3 C 2.411043 1.359078 0.000000 4 C 1.359053 2.411039 2.751711 0.000000 5 C 2.765359 3.099471 2.998099 2.290972 0.000000 6 C 3.099848 2.764822 2.289805 2.999232 1.361377 7 C 2.911458 2.500714 1.506846 2.552368 3.144242 8 C 2.500711 2.911448 2.552393 1.506825 2.791071 9 H 3.380793 3.842882 3.332129 2.174956 2.779371 10 H 2.992872 3.495569 3.267563 2.109307 3.854226 11 H 3.842876 3.380839 2.175003 3.332099 3.297338 12 H 3.495594 2.992806 2.109287 3.267536 4.234494 13 H 1.086379 2.180309 3.377101 2.140625 3.396391 14 H 2.180321 1.086374 2.140636 3.377113 3.860921 15 H 3.406396 2.137732 1.088838 3.822849 3.680164 16 H 2.137728 3.406365 3.822757 1.088822 2.628383 17 O 2.931060 3.456880 3.821842 2.862685 1.406584 18 O 3.457064 2.930558 2.861969 3.822682 2.270078 19 C 3.292411 3.292164 3.716171 3.716771 2.291872 20 H 3.274226 3.854683 3.669811 2.359720 1.070571 21 H 3.855495 3.274241 2.359260 3.671389 2.248888 22 H 4.368541 4.368283 4.715609 4.716259 3.031944 23 H 2.934043 2.934000 3.719239 3.719444 2.961517 6 7 8 9 10 6 C 0.000000 7 C 2.790679 0.000000 8 C 3.145019 1.542347 0.000000 9 H 3.298515 2.189288 1.105074 0.000000 10 H 4.235166 2.174973 1.113469 1.763003 0.000000 11 H 2.778912 1.105070 2.189283 2.315812 2.889521 12 H 3.853610 1.113470 2.174968 2.889542 2.263228 13 H 3.861322 3.995692 3.484458 4.301073 3.857027 14 H 3.395627 3.484444 3.995672 4.923547 4.526289 15 H 2.626961 2.207864 3.521577 4.183018 4.218628 16 H 3.681396 3.521502 2.207849 2.489051 2.598674 17 O 2.270047 4.306012 3.866288 3.988057 4.819163 18 O 1.406640 3.866204 4.306650 4.616239 5.338807 19 C 2.291882 4.643182 4.643463 4.948653 5.617309 20 H 2.248934 3.380132 2.645352 2.263660 3.625058 21 H 1.070593 2.645767 3.381643 3.433011 4.432772 22 H 3.031953 5.616784 5.617103 5.798125 6.622166 23 H 2.961549 4.817510 4.817605 5.329434 5.662957 11 12 13 14 15 11 H 0.000000 12 H 1.763004 0.000000 13 H 4.923532 4.526356 0.000000 14 H 4.301125 3.856902 2.479386 0.000000 15 H 2.489229 2.598446 4.281994 2.497205 0.000000 16 H 4.182844 4.218670 2.497246 4.281994 4.879971 17 O 4.615247 5.338295 3.106036 3.927610 4.473039 18 O 3.988105 4.818775 3.927716 3.105181 2.937632 19 C 4.948284 5.616956 3.393480 3.393160 4.079855 20 H 3.431030 4.431455 3.907782 4.731757 4.428886 21 H 2.264060 3.625049 4.732480 3.907401 2.366135 22 H 5.797689 6.621758 4.385984 4.385637 4.959239 23 H 5.329329 5.662821 2.775118 2.775133 4.126792 16 17 18 19 20 16 H 0.000000 17 O 2.938511 0.000000 18 O 4.473909 2.331921 0.000000 19 C 4.080455 1.455201 1.455183 0.000000 20 H 2.367218 2.065506 3.311615 3.252573 0.000000 21 H 4.430483 3.311474 2.065519 3.252499 2.873162 22 H 4.959931 2.077436 2.077439 1.097006 3.871927 23 H 4.126851 2.083159 2.083157 1.097685 3.913385 21 22 23 21 H 0.000000 22 H 3.871676 0.000000 23 H 3.913529 1.866002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9293464 1.0659165 0.9816585 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1001437952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157580443152E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.86D-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 0.000717301 -0.002772724 -0.000536400 2 6 0.000722395 0.002773758 -0.000526839 3 6 0.016181920 0.006204296 0.012721459 4 6 0.016144268 -0.006192273 0.012685227 5 6 -0.015426516 0.002477251 -0.015407998 6 6 -0.015448337 -0.002476267 -0.015427771 7 6 0.000632297 0.000100943 0.000981167 8 6 0.000626446 -0.000099765 0.000977358 9 1 -0.000739244 0.000006981 0.000155482 10 1 0.000467637 0.000171174 -0.000805480 11 1 -0.000740584 -0.000007057 0.000156179 12 1 0.000469420 -0.000171232 -0.000807378 13 1 -0.000906421 0.000226950 -0.000383428 14 1 -0.000905777 -0.000227831 -0.000382443 15 1 0.001064233 0.000401638 0.000657124 16 1 0.001064577 -0.000401663 0.000656676 17 8 -0.001637288 -0.000643565 0.001216071 18 8 -0.001636226 0.000632489 0.001197543 19 6 -0.001542821 -0.000003328 0.000850571 20 1 0.000542567 -0.000282132 0.000935714 21 1 0.000545488 0.000282045 0.000938525 22 1 -0.000136148 -0.000000340 0.000097439 23 1 -0.000059187 0.000000652 0.000051201 ------------------------------------------------------------------- Cartesian Forces: Max 0.016181920 RMS 0.005287771 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 = 0.000006432 at pt 34 Maximum DWI gradient std dev = 0.007223463 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 1.03094 # 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 0.642888 -0.723488 1.440526 2 6 0 0.642383 0.722348 1.440967 3 6 0 1.095214 1.381061 0.346013 4 6 0 1.096344 -1.381232 0.345271 5 6 0 -0.650616 -0.677941 -1.023715 6 6 0 -0.650990 0.679210 -1.022814 7 6 0 2.118670 0.771834 -0.575569 8 6 0 2.119327 -0.770702 -0.575946 9 1 0 2.026755 -1.156959 -1.607214 10 1 0 3.111084 -1.129050 -0.217410 11 1 0 2.025778 1.158513 -1.606645 12 1 0 3.110123 1.130843 -0.216849 13 1 0 0.126073 -1.238549 2.245576 14 1 0 0.125289 1.236575 2.246367 15 1 0 0.908304 2.444309 0.205126 16 1 0 0.909985 -2.444454 0.203556 17 8 0 -1.714349 -1.166536 -0.245065 18 8 0 -1.714965 1.166198 -0.243408 19 6 0 -2.372083 -0.000739 0.326844 20 1 0 -0.206628 -1.439086 -1.630652 21 1 0 -0.207890 1.441334 -1.629203 22 1 0 -3.417678 -0.000792 -0.005099 23 1 0 -2.202600 -0.001471 1.411294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445836 0.000000 3 C 2.414888 1.355685 0.000000 4 C 1.355667 2.414887 2.762293 0.000000 5 C 2.783471 3.115656 3.027138 2.328221 0.000000 6 C 3.116043 2.782964 2.327125 3.028243 1.357151 7 C 2.911796 2.499658 1.505966 2.555150 3.157788 8 C 2.499652 2.911787 2.555172 1.505950 2.807434 9 H 3.375160 3.839230 3.335328 2.174434 2.781771 10 H 3.000870 3.503194 3.268308 2.106984 3.873501 11 H 3.839214 3.375198 2.174478 3.335286 3.297795 12 H 3.503238 3.000827 2.106960 3.268303 4.250399 13 H 1.086505 2.181533 3.377859 2.138444 3.406728 14 H 2.181545 1.086501 2.138451 3.377873 3.867924 15 H 3.410512 2.136157 1.088706 3.832723 3.699828 16 H 2.136155 3.410488 3.832645 1.088693 2.657487 17 O 2.931565 3.459013 3.838394 2.880032 1.405899 18 O 3.459193 2.931077 2.879356 3.839193 2.267723 19 C 3.294345 3.294106 3.732544 3.733107 2.290428 20 H 3.265867 3.850644 3.681742 2.367563 1.069972 21 H 3.851430 3.265861 2.367106 3.683267 2.248099 22 H 4.370391 4.370141 4.732757 4.733367 3.025349 23 H 2.935808 2.935766 3.731192 3.731377 2.965727 6 7 8 9 10 6 C 0.000000 7 C 2.807067 0.000000 8 C 3.158574 1.542536 0.000000 9 H 3.298994 2.189288 1.105114 0.000000 10 H 4.251080 2.174057 1.113797 1.762981 0.000000 11 H 2.781308 1.105110 2.189283 2.315472 2.888046 12 H 3.872921 1.113798 2.174051 2.888051 2.259894 13 H 3.868333 3.996366 3.486106 4.296888 3.871509 14 H 3.405996 3.486097 3.996349 4.918807 4.536667 15 H 2.656089 2.207180 3.523201 4.183854 4.218965 16 H 3.701067 3.523132 2.207165 2.486706 2.598525 17 O 2.267687 4.307963 3.868235 3.981383 4.825658 18 O 1.405942 3.868154 4.308592 4.610585 5.344117 19 C 2.290430 4.645221 4.645497 4.942389 5.624448 20 H 2.248133 3.377629 2.639926 2.251254 3.619473 21 H 1.069990 2.640314 3.379111 3.427135 4.428953 22 H 3.025344 5.619033 5.619346 5.791834 6.628934 23 H 2.965755 4.818610 4.818703 5.322968 5.670921 11 12 13 14 15 11 H 0.000000 12 H 1.762982 0.000000 13 H 4.918780 4.536751 0.000000 14 H 4.296935 3.871413 2.475125 0.000000 15 H 2.486872 2.598319 4.282378 2.497678 0.000000 16 H 4.183681 4.219015 2.497713 4.282382 4.888763 17 O 4.609588 5.343620 3.097681 3.920006 4.485441 18 O 3.981411 4.825290 3.920111 3.096848 2.952337 19 C 4.942006 5.624114 3.384448 3.384137 4.093167 20 H 3.425161 4.427664 3.895645 4.722352 4.437782 21 H 2.251615 3.619442 4.723052 3.895250 2.369939 22 H 5.791385 6.628545 4.376728 4.376390 4.973613 23 H 5.322847 5.670803 2.765702 2.765714 4.136956 16 17 18 19 20 16 H 0.000000 17 O 2.953212 0.000000 18 O 4.486306 2.332735 0.000000 19 C 4.093765 1.455602 1.455587 0.000000 20 H 2.371056 2.065759 3.314669 3.254202 0.000000 21 H 4.439369 3.314551 2.065769 3.254140 2.880421 22 H 4.974302 2.077948 2.077953 1.097020 3.875816 23 H 4.137025 2.083096 2.083093 1.097614 3.912042 21 22 23 21 H 0.000000 22 H 3.875587 0.000000 23 H 3.912183 1.866168 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9216148 1.0609835 0.9778068 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7235780664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000095 0.000000 0.000122 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) = -0.191238469636E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623740 -0.002161074 -0.000203491 2 6 0.000629466 0.002161171 -0.000194252 3 6 0.016132798 0.005993878 0.012374340 4 6 0.016096807 -0.005982613 0.012340373 5 6 -0.015333409 0.001761303 -0.015388100 6 6 -0.015353856 -0.001758546 -0.015407847 7 6 0.001108221 0.000138897 0.001202123 8 6 0.001101369 -0.000137693 0.001198016 9 1 -0.000813242 0.000028415 0.000178388 10 1 0.000524158 0.000164360 -0.000912523 11 1 -0.000814593 -0.000028587 0.000179139 12 1 0.000525964 -0.000164348 -0.000914529 13 1 -0.000834596 0.000205086 -0.000356873 14 1 -0.000834112 -0.000205946 -0.000356050 15 1 0.001302535 0.000457755 0.000833936 16 1 0.001302519 -0.000457681 0.000833272 17 8 -0.002032840 -0.000579505 0.001122117 18 8 -0.002033318 0.000568254 0.001104189 19 6 -0.001648642 -0.000003328 0.000900686 20 1 0.000282748 -0.000231971 0.000647139 21 1 0.000285331 0.000231980 0.000649856 22 1 -0.000152184 -0.000000427 0.000115180 23 1 -0.000064864 0.000000619 0.000054911 ------------------------------------------------------------------- Cartesian Forces: Max 0.016132798 RMS 0.005233665 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 = 0.000003887 at pt 34 Maximum DWI gradient std dev = 0.005233184 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 1.28870 # 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 0.643435 -0.725254 1.440390 2 6 0 0.642935 0.724113 1.440840 3 6 0 1.109348 1.386172 0.356833 4 6 0 1.110447 -1.386334 0.356062 5 6 0 -0.664099 -0.676418 -1.037168 6 6 0 -0.664489 0.677690 -1.036283 7 6 0 2.119832 0.771953 -0.574431 8 6 0 2.120483 -0.770821 -0.574813 9 1 0 2.017926 -1.156580 -1.605429 10 1 0 3.117017 -1.127513 -0.227335 11 1 0 2.016935 1.158132 -1.604853 12 1 0 3.116076 1.129306 -0.226795 13 1 0 0.117630 -1.236617 2.242162 14 1 0 0.116851 1.234635 2.242961 15 1 0 0.923041 2.449239 0.214679 16 1 0 0.924720 -2.449383 0.213101 17 8 0 -1.715819 -1.166899 -0.244366 18 8 0 -1.716436 1.166553 -0.242721 19 6 0 -2.373571 -0.000742 0.327652 20 1 0 -0.204490 -1.441982 -1.625748 21 1 0 -0.205726 1.444234 -1.624273 22 1 0 -3.419361 -0.000797 -0.003787 23 1 0 -2.203274 -0.001465 1.411898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449367 0.000000 3 C 2.418531 1.353120 0.000000 4 C 1.353106 2.418532 2.772507 0.000000 5 C 2.801843 3.132147 3.056572 2.365181 0.000000 6 C 3.132544 2.801366 2.364153 3.057650 1.354109 7 C 2.912196 2.498966 1.505190 2.557906 3.172093 8 C 2.498958 2.912187 2.557925 1.505178 2.824284 9 H 3.369315 3.835017 3.337900 2.173420 2.783295 10 H 3.010271 3.511753 3.269649 2.105627 3.893090 11 H 3.834990 3.369346 2.173460 3.337846 3.297845 12 H 3.511816 3.010251 2.105602 3.269666 4.266974 13 H 1.086647 2.182321 3.378904 2.136696 3.417444 14 H 2.182332 1.086644 2.136701 3.378920 3.875726 15 H 3.414375 2.134945 1.088590 3.842751 3.722347 16 H 2.134943 3.414356 3.842686 1.088580 2.689037 17 O 2.932497 3.461151 3.855020 2.897662 1.405426 18 O 3.461327 2.932024 2.897025 3.855780 2.266076 19 C 3.296275 3.296045 3.749014 3.749540 2.289447 20 H 3.260964 3.848904 3.695302 2.379019 1.069465 21 H 3.849665 3.260938 2.378566 3.696777 2.247658 22 H 4.372275 4.372035 4.750045 4.750617 3.019240 23 H 2.937419 2.937381 3.743282 3.743447 2.970277 6 7 8 9 10 6 C 0.000000 7 C 2.823940 0.000000 8 C 3.172887 1.542774 0.000000 9 H 3.299065 2.189196 1.105214 0.000000 10 H 4.267663 2.173206 1.114024 1.762949 0.000000 11 H 2.782828 1.105210 2.189192 2.314712 2.886505 12 H 3.892545 1.114026 2.173201 2.886492 2.256819 13 H 3.876143 3.997045 3.487654 4.292026 3.886726 14 H 3.416742 3.487651 3.997029 4.913461 4.547868 15 H 2.687665 2.206421 3.525046 4.184913 4.219249 16 H 3.723592 3.524984 2.206407 2.484651 2.597594 17 O 2.266040 4.310489 3.870825 3.974098 4.833027 18 O 1.405460 3.870748 4.311108 4.604278 5.350256 19 C 2.289443 4.647739 4.648009 4.935383 5.632422 20 H 2.247683 3.377759 2.638262 2.240760 3.617577 21 H 1.069479 2.638627 3.379214 3.421874 4.427860 22 H 3.019223 5.621871 5.622177 5.784910 6.636542 23 H 2.970303 4.820054 4.820145 5.315739 5.679838 11 12 13 14 15 11 H 0.000000 12 H 1.762948 0.000000 13 H 4.913421 4.547969 0.000000 14 H 4.292067 3.886661 2.471253 0.000000 15 H 2.484805 2.597407 4.283096 2.497826 0.000000 16 H 4.184741 4.219309 2.497856 4.283103 4.898623 17 O 4.603275 5.349774 3.090181 3.913163 4.500085 18 O 3.974107 4.832682 3.913269 3.089368 2.970074 19 C 4.934987 5.632108 3.376214 3.375910 4.108871 20 H 3.419906 4.426596 3.886729 4.715342 4.449731 21 H 2.241083 3.617526 4.716020 3.886321 2.380314 22 H 5.784447 6.636173 4.368277 4.367947 4.990677 23 H 5.315600 5.679739 2.757088 2.757098 4.148871 16 17 18 19 20 16 H 0.000000 17 O 2.970941 0.000000 18 O 4.500941 2.333453 0.000000 19 C 4.109463 1.455941 1.455929 0.000000 20 H 2.381458 2.065914 3.317107 3.255434 0.000000 21 H 4.451304 3.317008 2.065923 3.255383 2.886217 22 H 4.991357 2.078395 2.078401 1.097054 3.878551 23 H 4.148947 2.083041 2.083037 1.097539 3.911204 21 22 23 21 H 0.000000 22 H 3.878342 0.000000 23 H 3.911340 1.866288 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9137131 1.0557385 0.9737765 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3182135616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000100 0.000000 0.000093 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) = -0.224097870458E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=7.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.27D-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 0.000552667 -0.001631160 0.000023753 2 6 0.000558857 0.001630629 0.000032377 3 6 0.015534354 0.005479586 0.011714914 4 6 0.015501267 -0.005469436 0.011684149 5 6 -0.014770623 0.001209326 -0.014788352 6 6 -0.014788229 -0.001205382 -0.014806448 7 6 0.001522841 0.000155216 0.001355566 8 6 0.001515406 -0.000153980 0.001351340 9 1 -0.000849250 0.000048565 0.000197997 10 1 0.000546297 0.000141586 -0.000970994 11 1 -0.000850529 -0.000048793 0.000198789 12 1 0.000548023 -0.000141553 -0.000972977 13 1 -0.000731094 0.000176713 -0.000318864 14 1 -0.000730670 -0.000177509 -0.000318150 15 1 0.001477394 0.000481466 0.000967234 16 1 0.001476992 -0.000481263 0.000966337 17 8 -0.002333190 -0.000475252 0.000936872 18 8 -0.002335227 0.000464292 0.000919603 19 6 -0.001692713 -0.000003188 0.000917674 20 1 0.000035532 -0.000177862 0.000359243 21 1 0.000037738 0.000177923 0.000361681 22 1 -0.000162925 -0.000000493 0.000132452 23 1 -0.000062918 0.000000570 0.000055806 ------------------------------------------------------------------- Cartesian Forces: Max 0.015534354 RMS 0.005016652 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 = 0.000002345 at pt 34 Maximum DWI gradient std dev = 0.003923728 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.54648 # 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 0.643944 -0.726632 1.440445 2 6 0 0.643450 0.725491 1.440902 3 6 0 1.123469 1.390985 0.367462 4 6 0 1.124538 -1.391138 0.366664 5 6 0 -0.677572 -0.675318 -1.050561 6 6 0 -0.677978 0.676594 -1.049693 7 6 0 2.121398 0.772083 -0.573122 8 6 0 2.122042 -0.770949 -0.573507 9 1 0 2.008432 -1.155994 -1.603390 10 1 0 3.123377 -1.126214 -0.238151 11 1 0 2.007427 1.157544 -1.602806 12 1 0 3.122456 1.128009 -0.237631 13 1 0 0.110016 -1.234901 2.239010 14 1 0 0.109241 1.232910 2.239817 15 1 0 0.940094 2.454546 0.225924 16 1 0 0.941767 -2.454688 0.224336 17 8 0 -1.717542 -1.167199 -0.243786 18 8 0 -1.718161 1.166846 -0.242152 19 6 0 -2.375153 -0.000745 0.328506 20 1 0 -0.204918 -1.444226 -1.623471 21 1 0 -0.206130 1.446482 -1.621971 22 1 0 -3.421220 -0.000803 -0.002220 23 1 0 -2.203919 -0.001459 1.412526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452124 0.000000 3 C 2.421887 1.351137 0.000000 4 C 1.351127 2.421890 2.782122 0.000000 5 C 2.820311 3.148771 3.086122 2.401776 0.000000 6 C 3.149176 2.819863 2.400811 3.087174 1.351912 7 C 2.912639 2.498558 1.504526 2.560556 3.187029 8 C 2.498548 2.912630 2.560572 1.504516 2.841578 9 H 3.363199 3.830258 3.339838 2.172020 2.784114 10 H 3.020751 3.521090 3.271497 2.105075 3.912868 11 H 3.830219 3.363221 2.172057 3.339772 3.297510 12 H 3.521172 3.020756 2.105052 3.271536 4.284047 13 H 1.086794 2.182812 3.380097 2.135262 3.428513 14 H 2.182822 1.086792 2.135265 3.380112 3.884198 15 H 3.417991 2.133963 1.088495 3.852676 3.747307 16 H 2.133963 3.417977 3.852622 1.088486 2.722826 17 O 2.933829 3.463342 3.871598 2.915514 1.405123 18 O 3.463515 2.933373 2.914915 3.872322 2.264932 19 C 3.298222 3.298001 3.765472 3.765964 2.288811 20 H 3.259308 3.849387 3.710370 2.393932 1.069040 21 H 3.850123 3.259265 2.393483 3.711797 2.247399 22 H 4.374205 4.373974 4.767382 4.767916 3.013568 23 H 2.938874 2.938839 3.755338 3.755484 2.974998 6 7 8 9 10 6 C 0.000000 7 C 2.841258 0.000000 8 C 3.187828 1.543033 0.000000 9 H 3.298751 2.188994 1.105362 0.000000 10 H 4.284743 2.172487 1.114159 1.762915 0.000000 11 H 2.783639 1.105359 2.188990 2.313538 2.884992 12 H 3.912355 1.114161 2.172483 2.884963 2.254223 13 H 3.884625 3.997715 3.489090 4.286519 3.902369 14 H 3.427838 3.489091 3.997701 4.907548 4.559694 15 H 2.721483 2.205592 3.527026 4.186136 4.219471 16 H 3.748553 3.526970 2.205579 2.482934 2.595797 17 O 2.264896 4.313553 3.874034 3.966300 4.841097 18 O 1.405151 3.873963 4.314163 4.597396 5.357111 19 C 2.288804 4.650717 4.650979 4.927742 5.641065 20 H 2.247417 3.380386 2.640165 2.232129 3.619087 21 H 1.069052 2.640509 3.381814 3.417238 4.429374 22 H 3.013543 5.625291 5.625589 5.777485 6.644845 23 H 2.975024 4.821777 4.821865 5.307786 5.689455 11 12 13 14 15 11 H 0.000000 12 H 1.762913 0.000000 13 H 4.907495 4.559813 0.000000 14 H 4.286553 3.902335 2.467812 0.000000 15 H 2.483076 2.595629 4.284106 2.497693 0.000000 16 H 4.185964 4.219542 2.497719 4.284115 4.909235 17 O 4.596385 5.356641 3.083638 3.907166 4.516713 18 O 3.966291 4.840775 3.907273 3.082845 2.990583 19 C 4.927332 5.640771 3.368861 3.368564 4.126723 20 H 3.415275 4.428133 3.880948 4.710705 4.464498 21 H 2.232417 3.619021 4.711363 3.880526 2.396819 22 H 5.777010 6.644496 4.360703 4.360382 5.010175 23 H 5.307630 5.689375 2.749318 2.749325 4.162307 16 17 18 19 20 16 H 0.000000 17 O 2.991436 0.000000 18 O 4.517559 2.334046 0.000000 19 C 4.127305 1.456223 1.456214 0.000000 20 H 2.397980 2.065988 3.318982 3.256343 0.000000 21 H 4.466055 3.318900 2.065995 3.256300 2.890709 22 H 5.010842 2.078786 2.078793 1.097104 3.880273 23 H 4.162387 2.082998 2.082992 1.097460 3.910864 21 22 23 21 H 0.000000 22 H 3.880081 0.000000 23 H 3.910993 1.866367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9058094 1.0502291 0.9696065 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8916305154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.255431046482E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=3.86D-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 0.000508436 -0.001211708 0.000166574 2 6 0.000514929 0.001210811 0.000174426 3 6 0.014643031 0.004813220 0.010906812 4 6 0.014613374 -0.004804393 0.010879631 5 6 -0.013960329 0.000818236 -0.013853258 6 6 -0.013974575 -0.000813628 -0.013868807 7 6 0.001851301 0.000152109 0.001443399 8 6 0.001843696 -0.000150853 0.001439182 9 1 -0.000852717 0.000065025 0.000214130 10 1 0.000541273 0.000110658 -0.000987270 11 1 -0.000853860 -0.000065280 0.000214950 12 1 0.000542843 -0.000110622 -0.000989124 13 1 -0.000616933 0.000146398 -0.000275922 14 1 -0.000616501 -0.000147100 -0.000275284 15 1 0.001587322 0.000476786 0.001053753 16 1 0.001586578 -0.000476464 0.001052664 17 8 -0.002548859 -0.000355279 0.000693998 18 8 -0.002552314 0.000344975 0.000677431 19 6 -0.001691138 -0.000002970 0.000912829 20 1 -0.000172148 -0.000129892 0.000106980 21 1 -0.000170300 0.000129993 0.000109071 22 1 -0.000169428 -0.000000537 0.000149305 23 1 -0.000053679 0.000000516 0.000054531 ------------------------------------------------------------------- Cartesian Forces: Max 0.014643031 RMS 0.004713078 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 = 0.000001396 at pt 34 Maximum DWI gradient std dev = 0.003067221 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.80427 # 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 0.644448 -0.727713 1.440635 2 6 0 0.643960 0.726571 1.441100 3 6 0 1.137547 1.395422 0.377923 4 6 0 1.138589 -1.395567 0.377100 5 6 0 -0.691036 -0.674516 -1.063809 6 6 0 -0.691454 0.675796 -1.062955 7 6 0 2.123346 0.772209 -0.571665 8 6 0 2.123983 -0.771074 -0.572055 9 1 0 1.998426 -1.155220 -1.601085 10 1 0 3.130017 -1.125219 -0.249650 11 1 0 1.997408 1.156767 -1.600493 12 1 0 3.129114 1.127015 -0.249151 13 1 0 0.103271 -1.233412 2.236143 14 1 0 0.102502 1.231413 2.236958 15 1 0 0.959202 2.460064 0.238658 16 1 0 0.960864 -2.460202 0.237056 17 8 0 -1.719514 -1.167430 -0.243361 18 8 0 -1.720136 1.167069 -0.241739 19 6 0 -2.376821 -0.000748 0.329406 20 1 0 -0.207661 -1.445920 -1.623614 21 1 0 -0.208852 1.448180 -1.622093 22 1 0 -3.423256 -0.000810 -0.000353 23 1 0 -2.204460 -0.001453 1.413167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454284 0.000000 3 C 2.424914 1.349568 0.000000 4 C 1.349560 2.424917 2.790989 0.000000 5 C 2.838765 3.165411 3.115598 2.437963 0.000000 6 C 3.165823 2.838345 2.437055 3.116627 1.350313 7 C 2.913118 2.498377 1.503965 2.563036 3.202494 8 C 2.498364 2.913108 2.563049 1.503957 2.859279 9 H 3.356797 3.824997 3.341162 2.170323 2.784412 10 H 3.032017 3.531039 3.273746 2.105157 3.932739 11 H 3.824948 3.356810 2.170356 3.341085 3.296871 12 H 3.531141 3.032044 2.105137 3.273805 4.301480 13 H 1.086939 2.183110 3.381342 2.134062 3.439909 14 H 2.183119 1.086938 2.134063 3.381357 3.893242 15 H 3.421365 2.133129 1.088422 3.862283 3.774294 16 H 2.133130 3.421355 3.862240 1.088415 2.758569 17 O 2.935559 3.465639 3.888059 2.933559 1.404944 18 O 3.465810 2.935121 2.932998 3.888749 2.264129 19 C 3.300208 3.299996 3.781855 3.782314 2.288423 20 H 3.260604 3.851941 3.726790 2.412008 1.068690 21 H 3.852653 3.260546 2.411564 3.728172 2.247225 22 H 4.376191 4.375970 4.784714 4.785212 3.008296 23 H 2.940150 2.940118 3.767227 3.767355 2.979744 6 7 8 9 10 6 C 0.000000 7 C 2.858979 0.000000 8 C 3.203296 1.543283 0.000000 9 H 3.298130 2.188674 1.105548 0.000000 10 H 4.302181 2.171938 1.114212 1.762888 0.000000 11 H 2.783929 1.105546 2.188670 2.311988 2.883581 12 H 3.932253 1.114213 2.171934 2.883536 2.252234 13 H 3.893676 3.998375 3.490417 4.280426 3.918171 14 H 3.439258 3.490422 3.998361 4.901135 4.571956 15 H 2.757258 2.204702 3.529054 4.187472 4.219613 16 H 3.775536 3.529005 2.204690 2.481588 2.593123 17 O 2.264094 4.317123 3.877835 3.958111 4.849718 18 O 1.404965 3.877772 4.317725 4.590049 5.364571 19 C 2.288414 4.654126 4.654381 4.919592 5.650221 20 H 2.247237 3.385305 2.645327 2.225272 3.623633 21 H 1.068699 2.645654 3.386707 3.413240 4.433287 22 H 3.008265 5.629276 5.629566 5.769718 6.653708 23 H 2.979770 4.823693 4.823778 5.299164 5.699513 11 12 13 14 15 11 H 0.000000 12 H 1.762886 0.000000 13 H 4.901070 4.572092 0.000000 14 H 4.280452 3.918165 2.464825 0.000000 15 H 2.481719 2.592971 4.285362 2.497342 0.000000 16 H 4.187300 4.219695 2.497365 4.285373 4.920267 17 O 4.589031 5.364112 3.078122 3.902072 4.535038 18 O 3.958086 4.849420 3.902182 3.077350 3.013547 19 C 4.919169 5.649946 3.362434 3.362144 4.146429 20 H 3.411282 4.432066 3.878088 4.708326 4.481778 21 H 2.225527 3.623553 4.708964 3.877654 2.418813 22 H 5.769231 6.653378 4.354035 4.353723 5.031795 23 H 5.298991 5.699451 2.742377 2.742383 4.176995 16 17 18 19 20 16 H 0.000000 17 O 3.014380 0.000000 18 O 4.535868 2.334499 0.000000 19 C 4.146997 1.456455 1.456447 0.000000 20 H 2.419982 2.066000 3.320372 3.257002 0.000000 21 H 4.483316 3.320304 2.066005 3.256966 2.894101 22 H 5.032444 2.079133 2.079141 1.097164 3.881156 23 H 4.177075 2.082968 2.082961 1.097381 3.910976 21 22 23 21 H 0.000000 22 H 3.880980 0.000000 23 H 3.911098 1.866415 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980244 1.0444940 0.9653244 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4498861117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284858256616E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489766 -0.000893563 0.000253201 2 6 0.000496405 0.000892494 0.000260229 3 6 0.013616177 0.004100183 0.010040555 4 6 0.013590040 -0.004092722 0.010016973 5 6 -0.013031302 0.000551566 -0.012747227 6 6 -0.013042238 -0.000546731 -0.012759846 7 6 0.002089842 0.000135292 0.001474206 8 6 0.002082421 -0.000134047 0.001470095 9 1 -0.000829639 0.000076558 0.000226597 10 1 0.000517386 0.000078503 -0.000969889 11 1 -0.000830605 -0.000076817 0.000227427 12 1 0.000518754 -0.000078471 -0.000971534 13 1 -0.000505054 0.000117060 -0.000232490 14 1 -0.000504572 -0.000117650 -0.000231903 15 1 0.001637410 0.000449652 0.001096498 16 1 0.001636397 -0.000449245 0.001095280 17 8 -0.002698669 -0.000239022 0.000422192 18 8 -0.002703323 0.000229642 0.000406379 19 6 -0.001655683 -0.000002723 0.000893944 20 1 -0.000332109 -0.000091645 -0.000094894 21 1 -0.000330570 0.000091783 -0.000093141 22 1 -0.000172555 -0.000000563 0.000165715 23 1 -0.000038280 0.000000466 0.000051631 ------------------------------------------------------------------- Cartesian Forces: Max 0.013616177 RMS 0.004369777 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 = 0.000000801 at pt 34 Maximum DWI gradient std dev = 0.002548809 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.06207 # 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 0.644976 -0.728563 1.440929 2 6 0 0.644495 0.727419 1.441400 3 6 0 1.151574 1.399443 0.388233 4 6 0 1.152590 -1.399580 0.387386 5 6 0 -0.704493 -0.673925 -1.076850 6 6 0 -0.704921 0.675210 -1.076008 7 6 0 2.125652 0.772320 -0.570086 8 6 0 2.126281 -0.771184 -0.570480 9 1 0 1.988072 -1.154290 -1.598508 10 1 0 3.136818 -1.124547 -0.261634 11 1 0 1.987043 1.155834 -1.597905 12 1 0 3.135932 1.126344 -0.261154 13 1 0 0.097399 -1.232152 2.233575 14 1 0 0.096636 1.230146 2.234397 15 1 0 0.980068 2.465631 0.252655 16 1 0 0.981716 -2.465765 0.251037 17 8 0 -1.721737 -1.167590 -0.243125 18 8 0 -1.722363 1.167222 -0.241517 19 6 0 -2.378565 -0.000751 0.330350 20 1 0 -0.212443 -1.447169 -1.625908 21 1 0 -0.213616 1.449432 -1.624367 22 1 0 -3.425471 -0.000817 0.001863 23 1 0 -2.204814 -0.001448 1.413811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455982 0.000000 3 C 2.427595 1.348297 0.000000 4 C 1.348290 2.427598 2.799023 0.000000 5 C 2.857142 3.181999 3.144885 2.473726 0.000000 6 C 3.182415 2.856745 2.472870 3.145890 1.349135 7 C 2.913629 2.498384 1.503492 2.565298 3.218409 8 C 2.498369 2.913617 2.565308 1.503484 2.877352 9 H 3.350123 3.819302 3.341919 2.168404 2.784382 10 H 3.043813 3.541437 3.276285 2.105714 3.952633 11 H 3.819242 3.350127 2.168433 3.341832 3.296040 12 H 3.541557 3.043861 2.105698 3.276361 4.319166 13 H 1.087074 2.183294 3.382582 2.133043 3.451603 14 H 2.183303 1.087073 2.133044 3.382595 3.902775 15 H 3.424493 2.132394 1.088372 3.871404 3.802912 16 H 2.132395 3.424487 3.871370 1.088366 2.795939 17 O 2.937705 3.468104 3.904380 2.951799 1.404845 18 O 3.468272 2.937287 2.951275 3.905041 2.263551 19 C 3.302256 3.302054 3.798128 3.798556 2.288208 20 H 3.264514 3.856366 3.744397 2.432886 1.068403 21 H 3.857056 3.264443 2.432448 3.745736 2.247082 22 H 4.378248 4.378038 4.802015 4.802479 3.003401 23 H 2.941213 2.941186 3.778842 3.778953 2.984390 6 7 8 9 10 6 C 0.000000 7 C 2.877070 0.000000 8 C 3.219211 1.543504 0.000000 9 H 3.297316 2.188243 1.105764 0.000000 10 H 4.319871 2.171567 1.114197 1.762876 0.000000 11 H 2.783891 1.105762 2.188239 2.310125 2.882316 12 H 3.952172 1.114198 2.171564 2.882254 2.250891 13 H 3.903215 3.999029 3.491644 4.273824 3.933918 14 H 3.450975 3.491653 3.999015 4.894306 4.584480 15 H 2.794662 2.203762 3.531052 4.188878 4.219649 16 H 3.804145 3.531009 2.203752 2.480632 2.589625 17 O 2.263519 4.321176 3.882209 3.949674 4.858781 18 O 1.404862 3.882155 4.321770 4.582376 5.372546 19 C 2.288198 4.657939 4.658187 4.911076 5.659754 20 H 2.247091 3.392283 2.653398 2.220090 3.630824 21 H 1.068410 2.653708 3.393661 3.409908 4.439349 22 H 3.003366 5.633812 5.634092 5.761782 6.663020 23 H 2.984416 4.825713 4.825795 5.289935 5.709772 11 12 13 14 15 11 H 0.000000 12 H 1.762873 0.000000 13 H 4.894229 4.584633 0.000000 14 H 4.273840 3.933938 2.462298 0.000000 15 H 2.480754 2.589487 4.286811 2.496833 0.000000 16 H 4.188705 4.219743 2.496854 4.286823 4.931396 17 O 4.581351 5.372095 3.073674 3.897915 4.554760 18 O 3.949634 4.858507 3.898026 3.072925 3.038618 19 C 4.910641 5.659497 3.356935 3.356653 4.167672 20 H 3.407954 4.438146 3.877866 4.708026 4.501231 21 H 2.220315 3.630732 4.708646 3.877423 2.445558 22 H 5.761285 6.662708 4.348256 4.347955 5.055198 23 H 5.289745 5.709728 2.736208 2.736213 4.192640 16 17 18 19 20 16 H 0.000000 17 O 3.039427 0.000000 18 O 4.555573 2.334813 0.000000 19 C 4.168222 1.456644 1.456638 0.000000 20 H 2.446728 2.065967 3.321361 3.257477 0.000000 21 H 4.502747 3.321304 2.065971 3.257446 2.896602 22 H 5.055824 2.079444 2.079453 1.097231 3.881381 23 H 4.192718 2.082952 2.082944 1.097304 3.911463 21 22 23 21 H 0.000000 22 H 3.881219 0.000000 23 H 3.911579 1.866440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8904383 1.0385621 0.9609475 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9975082816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.312204222082E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494738 -0.000657345 0.000305880 2 6 0.000501373 0.000656250 0.000312116 3 6 0.012546507 0.003407180 0.009168386 4 6 0.012523731 -0.003401014 0.009148201 5 6 -0.012058105 0.000372534 -0.011578109 6 6 -0.012066111 -0.000367806 -0.011587842 7 6 0.002246131 0.000111252 0.001460039 8 6 0.002239149 -0.000110066 0.001456103 9 1 -0.000786164 0.000082859 0.000235284 10 1 0.000482058 0.000049869 -0.000927563 11 1 -0.000786936 -0.000083103 0.000236108 12 1 0.000483209 -0.000049839 -0.000928954 13 1 -0.000402694 0.000090510 -0.000191539 14 1 -0.000402144 -0.000090986 -0.000190986 15 1 0.001636155 0.000406625 0.001101763 16 1 0.001634955 -0.000406173 0.001100482 17 8 -0.002801342 -0.000139015 0.000143706 18 8 -0.002806950 0.000130726 0.000128732 19 6 -0.001595243 -0.000002469 0.000866358 20 1 -0.000446165 -0.000063204 -0.000244402 21 1 -0.000444875 0.000063371 -0.000242934 22 1 -0.000173000 -0.000000573 0.000181608 23 1 -0.000018276 0.000000419 0.000047564 ------------------------------------------------------------------- Cartesian Forces: Max 0.012546507 RMS 0.004015229 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002303509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.31988 # 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 0.645561 -0.729234 1.441309 2 6 0 0.645089 0.728090 1.441787 3 6 0 1.165551 1.403029 0.398404 4 6 0 1.166542 -1.403160 0.397536 5 6 0 -0.717947 -0.673483 -1.089642 6 6 0 -0.718384 0.674774 -1.088809 7 6 0 2.128294 0.772409 -0.568406 8 6 0 2.128915 -0.771272 -0.568805 9 1 0 1.977534 -1.153243 -1.595653 10 1 0 3.143696 -1.124181 -0.273920 11 1 0 1.976495 1.154784 -1.595040 12 1 0 3.142827 1.125978 -0.273457 13 1 0 0.092373 -1.231113 2.231306 14 1 0 0.091618 1.229102 2.232136 15 1 0 1.002384 2.471101 0.267685 16 1 0 1.004015 -2.471230 0.266049 17 8 0 -1.724224 -1.167686 -0.243110 18 8 0 -1.724855 1.167311 -0.241514 19 6 0 -2.380377 -0.000754 0.331341 20 1 0 -0.218997 -1.448071 -1.630056 21 1 0 -0.220153 1.450338 -1.628496 22 1 0 -3.427866 -0.000825 0.004484 23 1 0 -2.204900 -0.001442 1.414448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457324 0.000000 3 C 2.429936 1.347246 0.000000 4 C 1.347241 2.429938 2.806189 0.000000 5 C 2.875409 3.198501 3.173918 2.509069 0.000000 6 C 3.198919 2.875034 2.508260 3.174898 1.348258 7 C 2.914169 2.498548 1.503089 2.567316 3.234715 8 C 2.498532 2.914156 2.567323 1.503083 2.895766 9 H 3.343212 3.813248 3.342171 2.166326 2.784212 10 H 3.055924 3.552126 3.279004 2.106614 3.972508 11 H 3.813178 3.343207 2.166351 3.342074 3.295149 12 H 3.552263 3.055990 2.106603 3.279096 4.337026 13 H 1.087196 2.183417 3.383777 2.132171 3.463563 14 H 2.183424 1.087195 2.132171 3.383788 3.912727 15 H 3.427370 2.131728 1.088342 3.879911 3.832791 16 H 2.131730 3.427366 3.879884 1.088337 2.834598 17 O 2.940304 3.470805 3.920576 2.970253 1.404793 18 O 3.470972 2.939907 2.969765 3.921209 2.263119 19 C 3.304394 3.304202 3.814278 3.814677 2.288106 20 H 3.270699 3.862453 3.763031 2.456189 1.068169 21 H 3.863121 3.270616 2.455757 3.764330 2.246950 22 H 4.380394 4.380196 4.819280 4.819711 2.998873 23 H 2.942029 2.942006 3.790096 3.790191 2.988835 6 7 8 9 10 6 C 0.000000 7 C 2.895500 0.000000 8 C 3.235516 1.543682 0.000000 9 H 3.296439 2.187716 1.105999 0.000000 10 H 4.337735 2.171363 1.114129 1.762883 0.000000 11 H 2.783712 1.105998 2.187712 2.308027 2.881215 12 H 3.972069 1.114129 2.171361 2.881138 2.250159 13 H 3.913170 3.999683 3.492789 4.266791 3.949452 14 H 3.462955 3.492800 3.999668 4.887147 4.597112 15 H 2.833356 2.202788 3.532955 4.190324 4.219550 16 H 3.834011 3.532919 2.202779 2.480073 2.585410 17 O 2.263091 4.325700 3.887145 3.941141 4.868212 18 O 1.404808 3.887101 4.326288 4.574532 5.380964 19 C 2.288097 4.662128 4.662368 4.902339 5.669552 20 H 2.246955 3.401090 2.664020 2.216497 3.640291 21 H 1.068174 2.664316 3.402443 3.407278 4.447303 22 H 2.998836 5.638883 5.639154 5.753855 6.672695 23 H 2.988862 4.827745 4.827824 5.280161 5.720019 11 12 13 14 15 11 H 0.000000 12 H 1.762879 0.000000 13 H 4.887059 4.597280 0.000000 14 H 4.266798 3.949494 2.460215 0.000000 15 H 2.480187 2.585283 4.288393 2.496222 0.000000 16 H 4.190149 4.219655 2.496240 4.288406 4.942332 17 O 4.573500 5.380520 3.070307 3.894704 4.575595 18 O 3.941089 4.867962 3.894817 3.069583 3.065450 19 C 4.901892 5.669311 3.352335 3.352063 4.190130 20 H 3.405330 4.446117 3.879967 4.709593 4.522511 21 H 2.216694 3.640189 4.710195 3.879514 2.476299 22 H 5.753349 6.672401 4.343320 4.343032 5.080040 23 H 5.279957 5.719990 2.730717 2.730723 4.208944 16 17 18 19 20 16 H 0.000000 17 O 3.066229 0.000000 18 O 4.576389 2.334998 0.000000 19 C 4.190660 1.456799 1.456794 0.000000 20 H 2.477464 2.065900 3.322030 3.257817 0.000000 21 H 4.524002 3.321984 2.065902 3.257791 2.898411 22 H 5.080639 2.079727 2.079736 1.097300 3.881118 23 H 4.209015 2.082948 2.082940 1.097230 3.912231 21 22 23 21 H 0.000000 22 H 3.880969 0.000000 23 H 3.912339 1.866452 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8831003 1.0324533 0.9564838 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5376603209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000134 0.000000 0.000030 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) = -0.337415934512E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521608 -0.000483860 0.000339311 2 6 0.000528113 0.000482839 0.000344809 3 6 0.011486101 0.002772205 0.008320358 4 6 0.011466411 -0.002767184 0.008303252 5 6 -0.011084198 0.000252716 -0.010414270 6 6 -0.011089795 -0.000248313 -0.010421377 7 6 0.002332857 0.000085577 0.001413979 8 6 0.002326465 -0.000084488 0.001410257 9 1 -0.000728188 0.000084347 0.000240265 10 1 0.000441073 0.000027108 -0.000868076 11 1 -0.000728767 -0.000084571 0.000241063 12 1 0.000442019 -0.000027086 -0.000869198 13 1 -0.000313128 0.000067746 -0.000154811 14 1 -0.000312517 -0.000068114 -0.000154273 15 1 0.001593414 0.000354034 0.001077049 16 1 0.001592101 -0.000353584 0.001075763 17 8 -0.002871735 -0.000061142 -0.000125679 18 8 -0.002878016 0.000054006 -0.000139742 19 6 -0.001516923 -0.000002238 0.000833829 20 1 -0.000520663 -0.000043043 -0.000346662 21 1 -0.000519561 0.000043237 -0.000345415 22 1 -0.000171335 -0.000000571 0.000196849 23 1 0.000004665 0.000000379 0.000042719 ------------------------------------------------------------------- Cartesian Forces: Max 0.011486101 RMS 0.003666283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270161 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.57769 # 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 0.646243 -0.729766 1.441770 2 6 0 0.645778 0.728620 1.442255 3 6 0 1.179487 1.406184 0.408447 4 6 0 1.180455 -1.406309 0.407558 5 6 0 -0.731406 -0.673150 -1.102159 6 6 0 -0.731848 0.674446 -1.101334 7 6 0 2.131250 0.772474 -0.566642 8 6 0 2.131864 -0.771335 -0.567045 9 1 0 1.966967 -1.152120 -1.592518 10 1 0 3.150597 -1.124080 -0.286347 11 1 0 1.965921 1.153659 -1.591896 12 1 0 3.149742 1.125879 -0.285899 13 1 0 0.088152 -1.230281 2.229327 14 1 0 0.087406 1.228265 2.230165 15 1 0 1.025844 2.476349 0.283529 16 1 0 1.027456 -2.476472 0.281874 17 8 0 -1.726994 -1.167727 -0.243341 18 8 0 -1.727632 1.167346 -0.241758 19 6 0 -2.382249 -0.000756 0.332380 20 1 0 -0.227079 -1.448712 -1.635769 21 1 0 -0.228218 1.450983 -1.634192 22 1 0 -3.430446 -0.000834 0.007568 23 1 0 -2.204635 -0.001437 1.415068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458386 0.000000 3 C 2.431952 1.346364 0.000000 4 C 1.346360 2.431953 2.812493 0.000000 5 C 2.893561 3.214909 3.202666 2.544009 0.000000 6 C 3.215326 2.893205 2.543242 3.203623 1.347596 7 C 2.914736 2.498843 1.502744 2.569080 3.251370 8 C 2.498826 2.914721 2.569085 1.502738 2.914498 9 H 3.336106 3.806911 3.341992 2.164144 2.784077 10 H 3.068169 3.562960 3.281806 2.107752 3.992347 11 H 3.806832 3.336091 2.164166 3.341887 3.294335 12 H 3.563112 3.068251 2.107746 3.281912 4.355008 13 H 1.087303 2.183512 3.384903 2.131421 3.475755 14 H 2.183518 1.087302 2.131421 3.384912 3.923037 15 H 3.429985 2.131116 1.088331 3.887714 3.863600 16 H 2.131118 3.429983 3.887693 1.088327 2.874215 17 O 2.943410 3.473819 3.936684 2.988955 1.404767 18 O 3.473986 2.943035 2.988503 3.937293 2.262782 19 C 3.306654 3.306472 3.830304 3.830677 2.288078 20 H 3.278844 3.869998 3.782549 2.481559 1.067980 21 H 3.870645 3.278750 2.481131 3.783810 2.246820 22 H 4.382655 4.382468 4.836515 4.836916 2.994715 23 H 2.942564 2.942546 3.800916 3.800996 2.992998 6 7 8 9 10 6 C 0.000000 7 C 2.914247 0.000000 8 C 3.252167 1.543809 0.000000 9 H 3.295635 2.187116 1.106248 0.000000 10 H 4.355718 2.171302 1.114019 1.762909 0.000000 11 H 2.783568 1.106247 2.187112 2.305780 2.880280 12 H 3.991926 1.114019 2.171299 2.880189 2.249959 13 H 3.923479 4.000340 3.493864 4.259409 3.964653 14 H 3.475167 3.493876 4.000324 4.879743 4.609718 15 H 2.873009 2.201796 3.534715 4.191785 4.219292 16 H 3.864803 3.534684 2.201788 2.479907 2.580614 17 O 2.262757 4.330699 3.892646 3.932668 4.877976 18 O 1.404780 3.892613 4.331281 4.566677 5.389781 19 C 2.288068 4.666669 4.666901 4.893522 5.679530 20 H 2.246823 3.411512 2.676868 2.214425 3.651715 21 H 1.067984 2.677149 3.412842 3.405397 4.456908 22 H 2.994678 5.644482 5.644744 5.746112 6.682679 23 H 2.993025 4.829701 4.829776 5.269907 5.730066 11 12 13 14 15 11 H 0.000000 12 H 1.762905 0.000000 13 H 4.879645 4.609901 0.000000 14 H 4.259405 3.964715 2.458546 0.000000 15 H 2.480014 2.580496 4.290047 2.495551 0.000000 16 H 4.191609 4.219407 2.495568 4.290059 4.952822 17 O 4.565639 5.389341 3.068022 3.892436 4.597283 18 O 3.932606 4.877750 3.892550 3.067325 3.093711 19 C 4.893065 5.679304 3.348585 3.348325 4.213495 20 H 3.403456 4.455737 3.884076 4.712807 4.545287 21 H 2.214596 3.651603 4.713390 3.883617 2.510319 22 H 5.745599 6.682400 4.339157 4.338883 5.105987 23 H 5.269688 5.730051 2.725793 2.725803 4.225612 16 17 18 19 20 16 H 0.000000 17 O 3.094456 0.000000 18 O 4.598055 2.335074 0.000000 19 C 4.214001 1.456926 1.456922 0.000000 20 H 2.511474 2.065805 3.322452 3.258058 0.000000 21 H 4.546750 3.322415 2.065807 3.258036 2.899696 22 H 5.106556 2.079986 2.079996 1.097369 3.880524 23 H 4.225676 2.082954 2.082945 1.097160 3.913175 21 22 23 21 H 0.000000 22 H 3.880387 0.000000 23 H 3.913276 1.866459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8760364 1.0261804 0.9519339 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0723758193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.360514820038E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=2.37D-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 0.000568366 -0.000357007 0.000362476 2 6 0.000574626 0.000356132 0.000367334 3 6 0.010462388 0.002213648 0.007512556 4 6 0.010445448 -0.002209610 0.007498158 5 6 -0.010135303 0.000172185 -0.009297016 6 6 -0.010138989 -0.000168232 -0.009301890 7 6 0.002363973 0.000062188 0.001348420 8 6 0.002358244 -0.000061235 0.001344934 9 1 -0.000660994 0.000081931 0.000241750 10 1 0.000398490 0.000010689 -0.000797830 11 1 -0.000661395 -0.000082129 0.000242508 12 1 0.000399252 -0.000010677 -0.000798692 13 1 -0.000237020 0.000049125 -0.000123012 14 1 -0.000236356 -0.000049397 -0.000122484 15 1 0.001519135 0.000297427 0.001029804 16 1 0.001517776 -0.000297007 0.001028562 17 8 -0.002919841 -0.000006121 -0.000375755 18 8 -0.002926546 0.000000121 -0.000388814 19 6 -0.001426660 -0.000002025 0.000799056 20 1 -0.000563267 -0.000029185 -0.000409885 21 1 -0.000562311 0.000029394 -0.000408805 22 1 -0.000167990 -0.000000561 0.000211240 23 1 0.000028972 0.000000345 0.000037385 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462388 RMS 0.003332460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002385476 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.83551 # 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 0.647064 -0.730188 1.442313 2 6 0 0.646607 0.729041 1.442804 3 6 0 1.193388 1.408922 0.418366 4 6 0 1.194334 -1.409042 0.417460 5 6 0 -0.744874 -0.672896 -1.114388 6 6 0 -0.745320 0.674197 -1.113569 7 6 0 2.134506 0.772514 -0.564802 8 6 0 2.135113 -0.771374 -0.565210 9 1 0 1.956518 -1.150963 -1.589106 10 1 0 3.157488 -1.124195 -0.298770 11 1 0 1.955466 1.152500 -1.588472 12 1 0 3.156646 1.125995 -0.298333 13 1 0 0.084687 -1.229632 2.227625 14 1 0 0.083953 1.227612 2.228471 15 1 0 1.050155 2.481277 0.299981 16 1 0 1.051745 -2.481394 0.298305 17 8 0 -1.730076 -1.167726 -0.243844 18 8 0 -1.730720 1.167339 -0.242274 19 6 0 -2.384172 -0.000759 0.333472 20 1 0 -0.236478 -1.449160 -1.642785 21 1 0 -0.237602 1.451434 -1.641192 22 1 0 -3.433216 -0.000843 0.011181 23 1 0 -2.203938 -0.001431 1.415664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459229 0.000000 3 C 2.433666 1.345616 0.000000 4 C 1.345612 2.433667 2.817964 0.000000 5 C 2.911614 3.231235 3.231124 2.578565 0.000000 6 C 3.231650 2.911274 2.577836 3.232057 1.347093 7 C 2.915323 2.499243 1.502444 2.570592 3.268346 8 C 2.499226 2.915306 2.570595 1.502439 2.933534 9 H 3.328847 3.800363 3.341456 2.161905 2.784138 10 H 3.080396 3.573806 3.284609 2.109051 4.012149 11 H 3.800274 3.328823 2.161924 3.341344 3.293730 12 H 3.573971 3.080491 2.109049 3.284728 4.373078 13 H 1.087394 2.183597 3.385942 2.130775 3.488148 14 H 2.183603 1.087394 2.130774 3.385949 3.933649 15 H 3.432333 2.130547 1.088336 3.894762 3.895045 16 H 2.130549 3.432332 3.894745 1.088333 2.914482 17 O 2.947093 3.477230 3.952756 3.007944 1.404752 18 O 3.477398 2.946740 3.007527 3.953344 2.262507 19 C 3.309076 3.308904 3.846212 3.846559 2.288092 20 H 3.288677 3.878822 3.802827 2.508673 1.067827 21 H 3.879447 3.288573 2.508250 3.804052 2.246692 22 H 4.385061 4.384887 4.853731 4.854102 2.990943 23 H 2.942789 2.942777 3.811237 3.811303 2.996814 6 7 8 9 10 6 C 0.000000 7 C 2.933294 0.000000 8 C 3.269139 1.543888 0.000000 9 H 3.295038 2.186468 1.106503 0.000000 10 H 4.373789 2.171352 1.113879 1.762956 0.000000 11 H 2.783622 1.106502 2.186465 2.303464 2.879502 12 H 4.011742 1.113878 2.171350 2.879399 2.250190 13 H 3.934088 4.000999 3.494877 4.251749 3.979434 14 H 3.487577 3.494890 4.000982 4.872168 4.622182 15 H 2.913313 2.200804 3.536301 4.193246 4.218861 16 H 3.896227 3.536275 2.200798 2.480117 2.575392 17 O 2.262486 4.336189 3.898725 3.924409 4.888067 18 O 1.404762 3.898703 4.336768 4.558970 5.398972 19 C 2.288084 4.671541 4.671767 4.884758 5.689625 20 H 2.246694 3.423368 2.691655 2.213828 3.664831 21 H 1.067831 2.691923 3.424674 3.404314 4.467953 22 H 2.990906 5.650608 5.650861 5.738722 6.692934 23 H 2.996841 4.831494 4.831566 5.259226 5.739754 11 12 13 14 15 11 H 0.000000 12 H 1.762951 0.000000 13 H 4.872059 4.622377 0.000000 14 H 4.251736 3.979511 2.457245 0.000000 15 H 2.480220 2.575281 4.291711 2.494854 0.000000 16 H 4.193069 4.218985 2.494870 4.291723 4.962671 17 O 4.557926 5.398535 3.066815 3.891103 4.619594 18 O 3.924339 4.887863 3.891217 3.066146 3.123098 19 C 4.884294 5.689413 3.345625 3.345379 4.237479 20 H 3.402381 4.466796 3.889912 4.717458 4.569255 21 H 2.213975 3.664710 4.718022 3.889445 2.546967 22 H 5.738203 6.692671 4.335688 4.335430 5.132732 23 H 5.258995 5.739751 2.721317 2.721333 4.242371 16 17 18 19 20 16 H 0.000000 17 O 3.123808 0.000000 18 O 4.620345 2.335065 0.000000 19 C 4.237960 1.457033 1.457029 0.000000 20 H 2.548109 2.065691 3.322688 3.258227 0.000000 21 H 4.570689 3.322658 2.065692 3.258209 2.900595 22 H 5.133268 2.080225 2.080235 1.097436 3.879737 23 H 4.242425 2.082967 2.082958 1.097097 3.914195 21 22 23 21 H 0.000000 22 H 3.879612 0.000000 23 H 3.914289 1.866466 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8692567 1.0197503 0.9472930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6028033664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.381568466081E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632260 -0.000264371 0.000380628 2 6 0.000638192 0.000263688 0.000384938 3 6 0.009488502 0.001737270 0.006752441 4 6 0.009473979 -0.001734047 0.006740375 5 6 -0.009226789 0.000117659 -0.008249802 6 6 -0.009229041 -0.000114206 -0.008252902 7 6 0.002352570 0.000043180 0.001273827 8 6 0.002347507 -0.000042388 0.001270581 9 1 -0.000588991 0.000076752 0.000240057 10 1 0.000356935 -0.000000104 -0.000721779 11 1 -0.000589237 -0.000076924 0.000240764 12 1 0.000357544 0.000000103 -0.000722407 13 1 -0.000173433 0.000034548 -0.000096071 14 1 -0.000172738 -0.000034739 -0.000095549 15 1 0.001422540 0.000241214 0.000966685 16 1 0.001421189 -0.000240849 0.000965520 17 8 -0.002951437 0.000028572 -0.000600442 18 8 -0.002958330 -0.000033507 -0.000612422 19 6 -0.001329421 -0.000001838 0.000763892 20 1 -0.000581324 -0.000019797 -0.000442787 21 1 -0.000580478 0.000020015 -0.000441833 22 1 -0.000163286 -0.000000545 0.000224517 23 1 0.000053288 0.000000314 0.000031771 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488502 RMS 0.003018776 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 = 0.002590951 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09334 # 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 0.648073 -0.730522 1.442944 2 6 0 0.647626 0.729374 1.443442 3 6 0 1.207258 1.411268 0.428165 4 6 0 1.208183 -1.411383 0.427241 5 6 0 -0.758357 -0.672700 -1.126323 6 6 0 -0.758806 0.674006 -1.125507 7 6 0 2.138054 0.772531 -0.562888 8 6 0 2.138653 -0.771390 -0.563301 9 1 0 1.946321 -1.149806 -1.585418 10 1 0 3.164356 -1.124476 -0.311056 11 1 0 1.945264 1.151340 -1.584773 12 1 0 3.163525 1.126276 -0.310628 13 1 0 0.081940 -1.229142 2.226184 14 1 0 0.081219 1.227119 2.227041 15 1 0 1.075042 2.485811 0.316850 16 1 0 1.076608 -2.485922 0.315155 17 8 0 -1.733500 -1.167693 -0.244640 18 8 0 -1.734153 1.167301 -0.243083 19 6 0 -2.386139 -0.000762 0.334623 20 1 0 -0.247017 -1.449464 -1.650881 21 1 0 -0.248126 1.451743 -1.649271 22 1 0 -3.436182 -0.000853 0.015391 23 1 0 -2.202733 -0.001426 1.416226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.435104 1.344975 0.000000 4 C 1.344971 2.435103 2.822652 0.000000 5 C 2.929594 3.247505 3.259294 2.612756 0.000000 6 C 3.247915 2.929269 2.612060 3.260202 1.346706 7 C 2.915917 2.499720 1.502183 2.571867 3.285627 8 C 2.499703 2.915900 2.571867 1.502178 2.952863 9 H 3.321480 3.793669 3.340634 2.159646 2.784543 10 H 3.092474 3.584543 3.287351 2.110453 4.031927 11 H 3.793572 3.321447 2.159661 3.340516 3.293458 12 H 3.584719 3.092579 2.110454 3.287480 4.391222 13 H 1.087471 2.183682 3.386884 2.130219 3.500719 14 H 2.183687 1.087471 2.130218 3.386890 3.944521 15 H 3.434412 2.130016 1.088354 3.901030 3.926868 16 H 2.130019 3.434411 3.901016 1.088351 2.955119 17 O 2.951432 3.481127 3.968850 3.027261 1.404738 18 O 3.481296 2.951104 3.026878 3.969419 2.262276 19 C 3.311702 3.311542 3.862005 3.862329 2.288130 20 H 3.299973 3.888773 3.823759 2.537252 1.067704 21 H 3.889376 3.299858 2.536832 3.824948 2.246568 22 H 4.387650 4.387488 4.870935 4.871278 2.987581 23 H 2.942685 2.942678 3.820996 3.821050 3.000231 6 7 8 9 10 6 C 0.000000 7 C 2.952633 0.000000 8 C 3.286413 1.543921 0.000000 9 H 3.294772 2.185797 1.106759 0.000000 10 H 4.391932 2.171485 1.113716 1.763024 0.000000 11 H 2.784021 1.106758 2.185795 2.301147 2.878868 12 H 4.031533 1.113715 2.171484 2.878754 2.250752 13 H 3.944954 4.001653 3.495830 4.243881 3.993724 14 H 3.500164 3.495844 4.001635 4.864486 4.634400 15 H 2.953985 2.199833 3.537696 4.194695 4.218254 16 H 3.928026 3.537674 2.199827 2.480682 2.569896 17 O 2.262258 4.342198 3.905403 3.916515 4.898497 18 O 1.404747 3.905394 4.342774 4.551564 5.408534 19 C 2.288122 4.676733 4.676952 4.876174 5.699792 20 H 2.246569 3.436503 2.708142 2.214681 3.679431 21 H 1.067707 2.708396 3.437785 3.404076 4.480263 22 H 2.987545 5.657264 5.657508 5.731843 6.703447 23 H 3.000256 4.833046 4.833115 5.248170 5.748946 11 12 13 14 15 11 H 0.000000 12 H 1.763018 0.000000 13 H 4.864368 4.634606 0.000000 14 H 4.243859 3.993813 2.456261 0.000000 15 H 2.480780 2.569791 4.293330 2.494157 0.000000 16 H 4.194516 4.218388 2.494172 4.293341 4.971733 17 O 4.550515 5.408096 3.066687 3.890699 4.642335 18 O 3.916439 4.898315 3.890811 3.066050 3.153342 19 C 4.875703 5.699591 3.343402 3.343171 4.261823 20 H 3.402154 4.479119 3.897228 4.723358 4.594148 21 H 2.214806 3.679301 4.723901 3.896757 2.585672 22 H 5.731321 6.703197 4.332838 4.332600 5.159992 23 H 5.247928 5.748953 2.717177 2.717201 4.258965 16 17 18 19 20 16 H 0.000000 17 O 3.154014 0.000000 18 O 4.643064 2.334995 0.000000 19 C 4.262278 1.457125 1.457121 0.000000 20 H 2.586798 2.065561 3.322789 3.258344 0.000000 21 H 4.595551 3.322766 2.065562 3.258328 2.901208 22 H 5.160494 2.080447 2.080456 1.097497 3.878880 23 H 4.259009 2.082986 2.082977 1.097043 3.915199 21 22 23 21 H 0.000000 22 H 3.878767 0.000000 23 H 3.915285 1.866477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8627606 1.0131661 0.9425524 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1294336434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.400673416420E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709678 -0.000196724 0.000396815 2 6 0.000715213 0.000196255 0.000400655 3 6 0.008569855 0.001341169 0.006042445 4 6 0.008557424 -0.001338611 0.006032355 5 6 -0.008367905 0.000080456 -0.007284710 6 6 -0.008369124 -0.000077498 -0.007286479 7 6 0.002309966 0.000029164 0.001198089 8 6 0.002305529 -0.000028544 0.001195079 9 1 -0.000515624 0.000069944 0.000235526 10 1 0.000317931 -0.000006491 -0.000643604 11 1 -0.000515745 -0.000070091 0.000236176 12 1 0.000318417 0.000006475 -0.000644031 13 1 -0.000120662 0.000023567 -0.000073397 14 1 -0.000119959 -0.000023692 -0.000072883 15 1 0.001311641 0.000188594 0.000893267 16 1 0.001310338 -0.000188295 0.000892201 17 8 -0.002969178 0.000047028 -0.000796455 18 8 -0.002976051 -0.000051012 -0.000807303 19 6 -0.001229284 -0.000001673 0.000729420 20 1 -0.000581143 -0.000013436 -0.000453194 21 1 -0.000580383 0.000013654 -0.000452342 22 1 -0.000157438 -0.000000523 0.000236377 23 1 0.000076505 0.000000285 0.000025993 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569855 RMS 0.002727565 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 = 0.002843489 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.35116 # 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 0.649327 -0.730785 1.443676 2 6 0 0.648888 0.729636 1.444181 3 6 0 1.221091 1.413253 0.437837 4 6 0 1.221996 -1.413364 0.436898 5 6 0 -0.771859 -0.672548 -1.137961 6 6 0 -0.772309 0.673859 -1.137148 7 6 0 2.141887 0.772530 -0.560896 8 6 0 2.142479 -0.771388 -0.561313 9 1 0 1.936501 -1.148675 -1.581461 10 1 0 3.171197 -1.124877 -0.323081 11 1 0 1.935443 1.150207 -1.580804 12 1 0 3.170376 1.126677 -0.322660 13 1 0 0.079884 -1.228783 2.224999 14 1 0 0.079177 1.226758 2.225866 15 1 0 1.100249 2.489905 0.333961 16 1 0 1.101790 -2.490009 0.332244 17 8 0 -1.737303 -1.167642 -0.245751 18 8 0 -1.737963 1.167245 -0.244208 19 6 0 -2.388146 -0.000764 0.335839 20 1 0 -0.258548 -1.449664 -1.659864 21 1 0 -0.259642 1.451947 -1.658237 22 1 0 -3.439352 -0.000863 0.020267 23 1 0 -2.200947 -0.001420 1.416745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460422 0.000000 3 C 2.436293 1.344423 0.000000 4 C 1.344421 2.436292 2.826617 0.000000 5 C 2.947544 3.263755 3.287180 2.646592 0.000000 6 C 3.264158 2.947231 2.645926 3.288065 1.346407 7 C 2.916505 2.500243 1.501952 2.572921 3.303206 8 C 2.500227 2.916487 2.572919 1.501948 2.972484 9 H 3.314047 3.786886 3.339588 2.157394 2.785427 10 H 3.104282 3.595062 3.289986 2.111913 4.051706 11 H 3.786781 3.314006 2.157407 3.339465 3.293635 12 H 3.595247 3.104395 2.111917 3.290125 4.409438 13 H 1.087535 2.183769 3.387721 2.129741 3.513455 14 H 2.183773 1.087535 2.129740 3.387725 3.955624 15 H 3.436225 2.129521 1.088381 3.906523 3.958844 16 H 2.129524 3.436225 3.906512 1.088379 2.995869 17 O 2.956520 3.485604 3.985022 3.046939 1.404720 18 O 3.485775 2.956216 3.046589 3.985575 2.262077 19 C 3.314585 3.314436 3.877685 3.877986 2.288179 20 H 3.312550 3.899729 3.845253 2.567049 1.067605 21 H 3.900310 3.312425 2.566631 3.846408 2.246449 22 H 4.390464 4.390315 4.888130 4.888447 2.984657 23 H 2.942237 2.942237 3.830131 3.830173 3.003204 6 7 8 9 10 6 C 0.000000 7 C 2.972263 0.000000 8 C 3.303985 1.543918 0.000000 9 H 3.294951 2.185124 1.107011 0.000000 10 H 4.410147 2.171678 1.113539 1.763111 0.000000 11 H 2.784899 1.107011 2.185121 2.298883 2.878361 12 H 4.051321 1.113538 2.171677 2.878238 2.251554 13 H 3.956047 4.002289 3.496719 4.235869 4.007458 14 H 3.512917 3.496732 4.002271 4.856755 4.646278 15 H 2.994772 2.198899 3.538897 4.196120 4.217485 16 H 3.959978 3.538879 2.198895 2.481570 2.564271 17 O 2.262062 4.348758 3.912710 3.909132 4.909295 18 O 1.404728 3.912714 4.349332 4.544604 5.418477 19 C 2.288173 4.682234 4.682447 4.867886 5.710000 20 H 2.246449 3.450792 2.726134 2.216976 3.695352 21 H 1.067607 2.726373 3.452051 3.404729 4.493698 22 H 2.984623 5.664461 5.664697 5.725627 6.714213 23 H 3.003228 4.834281 4.834348 5.236785 5.757524 11 12 13 14 15 11 H 0.000000 12 H 1.763105 0.000000 13 H 4.856628 4.646493 0.000000 14 H 4.235838 4.007557 2.455541 0.000000 15 H 2.481666 2.564170 4.294859 2.493478 0.000000 16 H 4.195940 4.217626 2.493493 4.294869 4.979915 17 O 4.543551 5.418037 3.067656 3.891226 4.665341 18 O 3.909053 4.909134 3.891337 3.067051 3.184204 19 C 4.867410 5.709809 3.341875 3.341661 4.286296 20 H 3.402819 4.492568 3.905828 4.730348 4.619726 21 H 2.217080 3.695212 4.730869 3.905351 2.625931 22 H 5.725104 6.713975 4.330549 4.330331 5.187514 23 H 5.236533 5.757539 2.713280 2.713313 4.275163 16 17 18 19 20 16 H 0.000000 17 O 3.184836 0.000000 18 O 4.666048 2.334887 0.000000 19 C 4.286725 1.457205 1.457202 0.000000 20 H 2.627039 2.065422 3.322795 3.258424 0.000000 21 H 4.621097 3.322776 2.065422 3.258411 2.901612 22 H 5.187982 2.080652 2.080660 1.097552 3.878064 23 H 4.275195 2.083011 2.083002 1.096997 3.916101 21 22 23 21 H 0.000000 22 H 3.877962 0.000000 23 H 3.916179 1.866494 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8565408 1.0064284 0.9377014 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6522927953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000098 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) = -0.417944252358E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.000796214 -0.000147288 0.000412906 2 6 0.000801305 0.000147037 0.000416351 3 6 0.007708051 0.001019080 0.005382414 4 6 0.007697419 -0.001017066 0.005373983 5 6 -0.007564075 0.000054939 -0.006406713 6 6 -0.007564587 -0.000052439 -0.006407549 7 6 0.002245377 0.000019721 0.001126285 8 6 0.002241512 -0.000019274 0.001123506 9 1 -0.000443432 0.000062454 0.000228503 10 1 0.000282326 -0.000009750 -0.000565931 11 1 -0.000443452 -0.000062577 0.000229092 12 1 0.000282716 0.000009718 -0.000566196 13 1 -0.000076788 0.000015628 -0.000054177 14 1 -0.000076097 -0.000015701 -0.000053681 15 1 0.001193042 0.000141636 0.000814005 16 1 0.001191816 -0.000141402 0.000813050 17 8 -0.002973712 0.000053686 -0.000962269 18 8 -0.002980386 -0.000056848 -0.000971946 19 6 -0.001129484 -0.000001523 0.000696031 20 1 -0.000567806 -0.000009082 -0.000447502 21 1 -0.000567125 0.000009290 -0.000446743 22 1 -0.000150585 -0.000000500 0.000246489 23 1 0.000097751 0.000000260 0.000020093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007708051 RMS 0.002459606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003111531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.60899 # 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 0.650883 -0.730992 1.444524 2 6 0 0.650454 0.729842 1.445035 3 6 0 1.234873 1.414909 0.447371 4 6 0 1.235761 -1.415017 0.446417 5 6 0 -0.785383 -0.672429 -1.149307 6 6 0 -0.785834 0.673745 -1.148494 7 6 0 2.146008 0.772515 -0.558813 8 6 0 2.146593 -0.771373 -0.559235 9 1 0 1.927182 -1.147587 -1.577242 10 1 0 3.178018 -1.125362 -0.334725 11 1 0 1.926124 1.149117 -1.576574 12 1 0 3.177207 1.127162 -0.334308 13 1 0 0.078513 -1.228528 2.224072 14 1 0 0.077821 1.226501 2.224949 15 1 0 1.125537 2.493534 0.351143 16 1 0 1.127053 -2.493633 0.349406 17 8 0 -1.741518 -1.167580 -0.247198 18 8 0 -1.742188 1.167180 -0.245668 19 6 0 -2.390187 -0.000767 0.337127 20 1 0 -0.270945 -1.449786 -1.669573 21 1 0 -0.272025 1.452074 -1.667930 22 1 0 -3.442731 -0.000874 0.025878 23 1 0 -2.198514 -0.001415 1.417213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460834 0.000000 3 C 2.437263 1.343948 0.000000 4 C 1.343946 2.437261 2.829927 0.000000 5 C 2.965510 3.280031 3.314785 2.680073 0.000000 6 C 3.280425 2.965208 2.679434 3.315647 1.346175 7 C 2.917068 2.500781 1.501746 2.573778 3.321084 8 C 2.500766 2.917049 2.573775 1.501742 2.992400 9 H 3.306594 3.780071 3.338374 2.155175 2.786918 10 H 3.115713 3.605261 3.292486 2.113397 4.071516 11 H 3.779958 3.306546 2.155186 3.338245 3.294368 12 H 3.605453 3.115831 2.113404 3.292631 4.427739 13 H 1.087587 2.183857 3.388451 2.129333 3.526365 14 H 2.183860 1.087587 2.129332 3.388454 3.966947 15 H 3.437782 2.129064 1.088414 3.911266 3.990776 16 H 2.129067 3.437782 3.911257 1.088412 3.036500 17 O 2.962451 3.490758 4.001323 3.067005 1.404696 18 O 3.490930 2.962174 3.066687 4.001862 2.261902 19 C 3.317780 3.317642 3.893245 3.893526 2.288234 20 H 3.326265 3.911590 3.867224 2.597843 1.067523 21 H 3.912149 3.326129 2.597426 3.868345 2.246335 22 H 4.393552 4.393417 4.905311 4.905602 2.982205 23 H 2.941444 2.941450 3.838583 3.838614 3.005699 6 7 8 9 10 6 C 0.000000 7 C 2.992186 0.000000 8 C 3.321855 1.543887 0.000000 9 H 3.295684 2.184462 1.107257 0.000000 10 H 4.428445 2.171910 1.113351 1.763217 0.000000 11 H 2.786386 1.107257 2.184460 2.296705 2.877965 12 H 4.071139 1.113350 2.171910 2.877835 2.252524 13 H 3.967359 4.002893 3.497534 4.227779 4.020574 14 H 3.525842 3.497546 4.002874 4.849030 4.657726 15 H 3.035438 2.198019 3.539909 4.197507 4.216574 16 H 3.991882 3.539894 2.198015 2.482744 2.558644 17 O 2.261890 4.355908 3.920683 3.902407 4.920496 18 O 1.404702 3.920700 4.356481 4.538228 5.428822 19 C 2.288228 4.688042 4.688249 4.860009 5.720228 20 H 2.246334 3.466133 2.745467 2.220724 3.712469 21 H 1.067525 2.745693 3.467367 3.406314 4.508150 22 H 2.982174 5.672212 5.672439 5.720219 6.725238 23 H 3.005721 4.835133 4.835198 5.225116 5.765383 11 12 13 14 15 11 H 0.000000 12 H 1.763212 0.000000 13 H 4.848894 4.657949 0.000000 14 H 4.227741 4.020679 2.455030 0.000000 15 H 2.482838 2.558547 4.296262 2.492836 0.000000 16 H 4.197326 4.216723 2.492850 4.296272 4.987168 17 O 4.537172 5.428378 3.069756 3.892703 4.688473 18 O 3.902327 4.920356 3.892811 3.069186 3.215470 19 C 4.859530 5.720046 3.341024 3.340827 4.310691 20 H 3.404418 4.507034 3.915552 4.738297 4.645776 21 H 2.220808 3.712320 4.738796 3.915072 2.667297 22 H 5.719697 6.725011 4.328781 4.328585 5.215069 23 H 5.224856 5.765404 2.709553 2.709597 4.290757 16 17 18 19 20 16 H 0.000000 17 O 3.216062 0.000000 18 O 4.689158 2.334760 0.000000 19 C 4.311092 1.457278 1.457275 0.000000 20 H 2.668388 2.065279 3.322736 3.258479 0.000000 21 H 4.647114 3.322721 2.065278 3.258468 2.901861 22 H 5.215500 2.080841 2.080848 1.097599 3.877386 23 H 4.290776 2.083039 2.083031 1.096962 3.916829 21 22 23 21 H 0.000000 22 H 3.877295 0.000000 23 H 3.916899 1.866518 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8505857 0.9995364 0.9327283 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1711008345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.433506310175E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887006 -0.000111133 0.000430109 2 6 0.000891629 0.000111088 0.000433205 3 6 0.006903128 0.000762497 0.004771133 4 6 0.006894036 -0.000760921 0.004764085 5 6 -0.006818205 0.000037391 -0.005616332 6 6 -0.006818270 -0.000035298 -0.005616563 7 6 0.002166042 0.000013926 0.001060984 8 6 0.002162680 -0.000013643 0.001058430 9 1 -0.000374184 0.000054954 0.000219293 10 1 0.000250495 -0.000010959 -0.000490614 11 1 -0.000374131 -0.000055054 0.000219822 12 1 0.000250812 0.000010911 -0.000490753 13 1 -0.000040071 0.000010119 -0.000037595 14 1 -0.000039410 -0.000010153 -0.000037122 15 1 0.001071943 0.000101456 0.000732357 16 1 0.001070811 -0.000101283 0.000731516 17 8 -0.002964558 0.000052620 -0.001097439 18 8 -0.002970884 -0.000055091 -0.001105942 19 6 -0.001032514 -0.000001386 0.000663528 20 1 -0.000545257 -0.000006049 -0.000430671 21 1 -0.000544652 0.000006245 -0.000430003 22 1 -0.000142806 -0.000000475 0.000254520 23 1 0.000116358 0.000000237 0.000014052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006903128 RMS 0.002214791 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 = 0.003371600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.86681 # 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 0.652803 -0.731152 1.445508 2 6 0 0.652383 0.730003 1.446024 3 6 0 1.248583 1.416275 0.456746 4 6 0 1.249452 -1.416379 0.455779 5 6 0 -0.798931 -0.672337 -1.160366 6 6 0 -0.799382 0.673656 -1.159553 7 6 0 2.150420 0.772489 -0.556624 8 6 0 2.150999 -0.771347 -0.557051 9 1 0 1.918483 -1.146553 -1.572776 10 1 0 3.184833 -1.125902 -0.345866 11 1 0 1.917426 1.148081 -1.572096 12 1 0 3.184029 1.127702 -0.345451 13 1 0 0.077838 -1.228352 2.223416 14 1 0 0.077162 1.226325 2.224305 15 1 0 1.150682 2.496693 0.368232 16 1 0 1.152172 -2.496788 0.366475 17 8 0 -1.746183 -1.167517 -0.248999 18 8 0 -1.746862 1.167113 -0.247480 19 6 0 -2.392260 -0.000770 0.338492 20 1 0 -0.284099 -1.449852 -1.679867 21 1 0 -0.285165 1.452145 -1.678208 22 1 0 -3.446321 -0.000886 0.032285 23 1 0 -2.195374 -0.001409 1.417617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461156 0.000000 3 C 2.438041 1.343538 0.000000 4 C 1.343536 2.438039 2.832655 0.000000 5 C 2.983550 3.296383 3.342104 2.713189 0.000000 6 C 3.296767 2.983258 2.712575 3.342943 1.345994 7 C 2.917589 2.501303 1.501562 2.574461 3.339266 8 C 2.501289 2.917570 2.574457 1.501558 3.012619 9 H 3.299173 3.773278 3.337036 2.153008 2.789140 10 H 3.126663 3.615046 3.294831 2.114878 4.091394 11 H 3.773158 3.299117 2.153017 3.336904 3.295761 12 H 3.615242 3.126784 2.114887 3.294982 4.446144 13 H 1.087628 2.183940 3.389074 2.128985 3.539471 14 H 2.183943 1.087628 2.128984 3.389076 3.978499 15 H 3.439098 2.128646 1.088450 3.915298 4.022481 16 H 2.128649 3.439097 3.915291 1.088449 3.076795 17 O 2.969327 3.496685 4.017795 3.087470 1.404663 18 O 3.496858 2.969074 3.087184 4.018321 2.261749 19 C 3.321348 3.321221 3.908674 3.908935 2.288290 20 H 3.341001 3.924279 3.889591 2.629427 1.067457 21 H 3.924815 3.340855 2.629011 3.890679 2.246228 22 H 4.396966 4.396843 4.922462 4.922728 2.980257 23 H 2.940309 2.940322 3.846289 3.846310 3.007689 6 7 8 9 10 6 C 0.000000 7 C 3.012411 0.000000 8 C 3.340028 1.543837 0.000000 9 H 3.297075 2.183823 1.107493 0.000000 10 H 4.446848 2.172169 1.113158 1.763343 0.000000 11 H 2.788604 1.107493 2.183822 2.294634 2.877666 12 H 4.091024 1.113157 2.172168 2.877528 2.253604 13 H 3.978898 4.003447 3.498263 4.219685 4.033004 14 H 3.538964 3.498275 4.003428 4.841367 4.668658 15 H 3.075767 2.197206 3.540745 4.198842 4.215555 16 H 4.023560 3.540732 2.197203 2.484162 2.553129 17 O 2.261739 4.363688 3.929360 3.896486 4.932142 18 O 1.404669 3.929390 4.364262 4.532572 5.439597 19 C 2.288285 4.694156 4.694357 4.852655 5.730465 20 H 2.246226 3.482436 2.766006 2.225944 3.730683 21 H 1.067458 2.766217 3.483648 3.408872 4.523532 22 H 2.980230 5.680530 5.680749 5.715758 6.736531 23 H 3.007709 4.835543 4.835605 5.213216 5.772433 11 12 13 14 15 11 H 0.000000 12 H 1.763337 0.000000 13 H 4.841223 4.668886 0.000000 14 H 4.219639 4.033113 2.454678 0.000000 15 H 2.484255 2.553034 4.297519 2.492246 0.000000 16 H 4.198659 4.215709 2.492258 4.297528 4.993482 17 O 4.531513 5.439147 3.073042 3.895163 4.711607 18 O 3.896406 4.932022 3.895268 3.072506 3.246945 19 C 4.852174 5.730290 3.340850 3.340673 4.334818 20 H 3.406991 4.522429 3.926281 4.747104 4.672102 21 H 2.226010 3.730524 4.747579 3.925797 2.709365 22 H 5.715237 6.736314 4.327519 4.327347 5.242442 23 H 5.212949 5.772459 2.705955 2.706012 4.305557 16 17 18 19 20 16 H 0.000000 17 O 3.247495 0.000000 18 O 4.712272 2.334631 0.000000 19 C 4.335191 1.457347 1.457344 0.000000 20 H 2.710436 2.065136 3.322637 3.258520 0.000000 21 H 4.673407 3.322625 2.065135 3.258510 2.901998 22 H 5.242837 2.081014 2.081021 1.097637 3.876933 23 H 4.305563 2.083072 2.083064 1.096939 3.917316 21 22 23 21 H 0.000000 22 H 3.876853 0.000000 23 H 3.917378 1.866551 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8448807 0.9924893 0.9276219 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6854041486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000211 0.000000 0.000081 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) = -0.447490577361E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=8.16D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977094 -0.000084573 0.000449171 2 6 0.000981247 0.000084704 0.000451948 3 6 0.006154693 0.000562024 0.004207167 4 6 0.006146913 -0.000560793 0.004201269 5 6 -0.006131392 0.000025338 -0.004911216 6 6 -0.006131213 -0.000023591 -0.004911089 7 6 0.002077368 0.000010746 0.001002713 8 6 0.002074441 -0.000010602 0.001000378 9 1 -0.000309060 0.000047844 0.000208204 10 1 0.000222554 -0.000010925 -0.000418954 11 1 -0.000308958 -0.000047922 0.000208672 12 1 0.000222819 0.000010861 -0.000419001 13 1 -0.000009135 0.000006461 -0.000022977 14 1 -0.000008521 -0.000006466 -0.000022533 15 1 0.000952284 0.000068429 0.000650959 16 1 0.000951250 -0.000068312 0.000650225 17 8 -0.002940747 0.000047164 -0.001202248 18 8 -0.002946601 -0.000049076 -0.001209615 19 6 -0.000940256 -0.000001263 0.000631279 20 1 -0.000516500 -0.000003899 -0.000406447 21 1 -0.000515968 0.000004082 -0.000405871 22 1 -0.000134142 -0.000000447 0.000260150 23 1 0.000131831 0.000000218 0.000007816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154693 RMS 0.001992483 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 = 0.003603769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 4.12463 # 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 0.655150 -0.731276 1.446652 2 6 0 0.654739 0.730127 1.447175 3 6 0 1.262186 1.417385 0.465936 4 6 0 1.263038 -1.417487 0.464956 5 6 0 -0.812504 -0.672264 -1.171144 6 6 0 -0.812954 0.673588 -1.170330 7 6 0 2.155130 0.772458 -0.554312 8 6 0 2.155702 -0.771316 -0.554744 9 1 0 1.910523 -1.145576 -1.568083 10 1 0 3.191657 -1.126474 -0.356383 11 1 0 1.909469 1.147103 -1.567391 12 1 0 3.190861 1.128273 -0.355969 13 1 0 0.077888 -1.228234 2.223058 14 1 0 0.077229 1.226207 2.223959 15 1 0 1.175467 2.499393 0.385066 16 1 0 1.176930 -2.499483 0.383290 17 8 0 -1.751327 -1.167458 -0.251165 18 8 0 -1.752017 1.167051 -0.249659 19 6 0 -2.394362 -0.000773 0.339938 20 1 0 -0.297909 -1.449877 -1.690619 21 1 0 -0.298961 1.452174 -1.688945 22 1 0 -3.450122 -0.000898 0.039538 23 1 0 -2.191483 -0.001404 1.417942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461403 0.000000 3 C 2.438655 1.343184 0.000000 4 C 1.343183 2.438652 2.834872 0.000000 5 C 3.001723 3.312868 3.369125 2.745916 0.000000 6 C 3.313241 3.001441 2.745325 3.369941 1.345853 7 C 2.918049 2.501782 1.501394 2.574994 3.357761 8 C 2.501769 2.918030 2.574990 1.501391 3.033151 9 H 3.291843 3.766568 3.335618 2.150911 2.792214 10 H 3.137035 3.624327 3.297012 2.116331 4.111380 11 H 3.766441 3.291781 2.150918 3.335481 3.297916 12 H 3.624527 3.137159 2.116342 3.297167 4.464681 13 H 1.087661 2.184017 3.389593 2.128690 3.552817 14 H 2.184019 1.087661 2.128689 3.389594 3.990305 15 H 3.440192 2.128271 1.088486 3.918674 4.053792 16 H 2.128274 3.440191 3.918667 1.088485 3.116543 17 O 2.977242 3.503475 4.034465 3.108335 1.404623 18 O 3.503650 2.977015 3.108080 4.034981 2.261614 19 C 3.325353 3.325237 3.923951 3.924192 2.288349 20 H 3.356662 3.937728 3.912265 2.661600 1.067401 21 H 3.938242 3.356507 2.661185 3.913322 2.246126 22 H 4.400758 4.400649 4.939553 4.939796 2.978844 23 H 2.938853 2.938872 3.853194 3.853205 3.009153 6 7 8 9 10 6 C 0.000000 7 C 3.032949 0.000000 8 C 3.358514 1.543774 0.000000 9 H 3.299226 2.183214 1.107717 0.000000 10 H 4.465383 2.172443 1.112963 1.763487 0.000000 11 H 2.791677 1.107718 2.183213 2.292680 2.877447 12 H 4.111017 1.112962 2.172442 2.877304 2.254747 13 H 3.990691 4.003934 3.498896 4.211666 4.044680 14 H 3.552325 3.498907 4.003916 4.833829 4.678989 15 H 3.115548 2.196469 3.541418 4.200107 4.214461 16 H 4.054843 3.541408 2.196466 2.485775 2.547822 17 O 2.261605 4.372137 3.938778 3.891516 4.944274 18 O 1.404628 3.938821 4.372712 4.527768 5.450831 19 C 2.288345 4.700579 4.700774 4.845942 5.740703 20 H 2.246125 3.499624 2.787627 2.232663 3.749913 21 H 1.067402 2.787825 3.500812 3.412438 4.539775 22 H 2.978819 5.689427 5.689638 5.712376 6.748104 23 H 3.009171 4.835462 4.835522 5.201147 5.778600 11 12 13 14 15 11 H 0.000000 12 H 1.763481 0.000000 13 H 4.833676 4.679221 0.000000 14 H 4.211614 4.044790 2.454441 0.000000 15 H 2.485867 2.547728 4.298616 2.491718 0.000000 16 H 4.199924 4.214621 2.491729 4.298624 4.998877 17 O 4.526707 5.450375 3.077581 3.898652 4.734629 18 O 3.891438 4.944173 3.898752 3.077080 3.278441 19 C 4.845460 5.740535 3.341380 3.341223 4.358502 20 H 3.410573 4.538686 3.937921 4.756688 4.698515 21 H 2.232712 3.749746 4.757139 3.937435 2.751750 22 H 5.711859 6.747896 4.326773 4.326625 5.269432 23 H 5.200874 5.778630 2.702474 2.702544 4.319395 16 17 18 19 20 16 H 0.000000 17 O 3.278950 0.000000 18 O 4.735274 2.334509 0.000000 19 C 4.358848 1.457412 1.457410 0.000000 20 H 2.752803 2.064997 3.322515 3.258555 0.000000 21 H 4.699788 3.322507 2.064997 3.258547 2.902052 22 H 5.269791 2.081171 2.081177 1.097665 3.876781 23 H 4.319388 2.083108 2.083101 1.096929 3.917506 21 22 23 21 H 0.000000 22 H 3.876711 0.000000 23 H 3.917560 1.866593 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8394099 0.9852871 0.9223725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1946901824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000228 0.000000 0.000100 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) = -0.460029939886E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001061776 -0.000064858 0.000470378 2 6 0.001065458 0.000065130 0.000472851 3 6 0.005462313 0.000408220 0.003689227 4 6 0.005455638 -0.000407265 0.003684274 5 6 -0.005503342 0.000017090 -0.004287099 6 6 -0.005503066 -0.000015639 -0.004286819 7 6 0.001983303 0.000009185 0.000950664 8 6 0.001980754 -0.000009154 0.000948546 9 1 -0.000248861 0.000041297 0.000195503 10 1 0.000198419 -0.000010203 -0.000351891 11 1 -0.000248727 -0.000041360 0.000195913 12 1 0.000198643 0.000010128 -0.000351875 13 1 0.000016997 0.000004149 -0.000009856 14 1 0.000017555 -0.000004133 -0.000009449 15 1 0.000836978 0.000042421 0.000571808 16 1 0.000836047 -0.000042350 0.000571175 17 8 -0.002901244 0.000039823 -0.001277523 18 8 -0.002906557 -0.000041285 -0.001283797 19 6 -0.000854086 -0.000001144 0.000598395 20 1 -0.000483809 -0.000002348 -0.000377658 21 1 -0.000483354 0.000002516 -0.000377176 22 1 -0.000124633 -0.000000416 0.000263083 23 1 0.000143801 0.000000196 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503342 RMS 0.001791700 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 = 0.003789622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 4.38245 # 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 0.657981 -0.731370 1.447984 2 6 0 0.657579 0.730221 1.448513 3 6 0 1.275642 1.418275 0.474908 4 6 0 1.276478 -1.418375 0.473917 5 6 0 -0.826101 -0.672208 -1.181650 6 6 0 -0.826550 0.673534 -1.180836 7 6 0 2.160146 0.772424 -0.551860 8 6 0 2.160712 -0.771282 -0.552298 9 1 0 1.903423 -1.144660 -1.563188 10 1 0 3.198512 -1.127059 -0.366154 11 1 0 1.902372 1.146186 -1.562485 12 1 0 3.197724 1.128857 -0.365738 13 1 0 0.078701 -1.228154 2.223034 14 1 0 0.078059 1.226127 2.223947 15 1 0 1.199682 2.501656 0.401483 16 1 0 1.201119 -2.501742 0.399688 17 8 0 -1.756978 -1.167406 -0.253707 18 8 0 -1.757677 1.166997 -0.252212 19 6 0 -2.396492 -0.000776 0.341465 20 1 0 -0.312276 -1.449872 -1.701714 21 1 0 -0.313316 1.452173 -1.700025 22 1 0 -3.454128 -0.000910 0.047671 23 1 0 -2.186811 -0.001398 1.418170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439130 1.342880 0.000000 4 C 1.342878 2.439127 2.836650 0.000000 5 C 3.020095 3.329545 3.395824 2.778219 0.000000 6 C 3.329907 3.019823 2.777650 3.396619 1.345742 7 C 2.918437 2.502196 1.501241 2.575400 3.376576 8 C 2.502184 2.918419 2.575396 1.501238 3.054006 9 H 3.284675 3.760007 3.334154 2.148900 2.796262 10 H 3.146739 3.633023 3.299022 2.117735 4.131517 11 H 3.759874 3.284608 2.148905 3.334013 3.300933 12 H 3.633225 3.146864 2.117746 3.299181 4.483381 13 H 1.087686 2.184082 3.390014 2.128442 3.566457 14 H 2.184084 1.087687 2.128441 3.390015 4.002407 15 H 3.441085 2.127940 1.088520 3.921452 4.084546 16 H 2.127943 3.441084 3.921447 1.088519 3.155543 17 O 2.986286 3.511215 4.051347 3.129581 1.404575 18 O 3.511391 2.986084 3.129355 4.051852 2.261495 19 C 3.329859 3.329754 3.939046 3.939269 2.288412 20 H 3.373165 3.951881 3.935154 2.694161 1.067354 21 H 3.952372 3.373003 2.693747 3.936180 2.246031 22 H 4.404985 4.404889 4.956546 4.956766 2.977985 23 H 2.937106 2.937132 3.859248 3.859250 3.010080 6 7 8 9 10 6 C 0.000000 7 C 3.053808 0.000000 8 C 3.377320 1.543706 0.000000 9 H 3.302238 2.182637 1.107929 0.000000 10 H 4.484080 2.172724 1.112770 1.763648 0.000000 11 H 2.795725 1.107929 2.182636 2.290846 2.877296 12 H 4.131160 1.112768 2.172723 2.877148 2.255916 13 H 4.002778 4.004343 3.499424 4.203814 4.055532 14 H 3.565981 3.499434 4.004326 4.826486 4.688640 15 H 3.154581 2.195814 3.541949 4.201286 4.213332 16 H 4.085570 3.541941 2.195812 2.487526 2.542803 17 O 2.261487 4.381289 3.948970 3.887645 4.956930 18 O 1.404579 3.949026 4.381865 4.523943 5.462553 19 C 2.288408 4.707315 4.707505 4.839984 5.750941 20 H 2.246030 3.517618 2.810216 2.240907 3.770088 21 H 1.067355 2.810401 3.518784 3.417045 4.556818 22 H 2.977964 5.698908 5.699111 5.710200 6.759962 23 H 3.010095 4.834858 4.834917 5.188984 5.783825 11 12 13 14 15 11 H 0.000000 12 H 1.763643 0.000000 13 H 4.826326 4.688874 0.000000 14 H 4.203757 4.055643 2.454281 0.000000 15 H 2.487618 2.542711 4.299550 2.491262 0.000000 16 H 4.201102 4.213497 2.491273 4.299557 5.003399 17 O 4.522881 5.462091 3.083449 3.903221 4.757429 18 O 3.887571 4.956847 3.903316 3.082983 3.309774 19 C 4.839502 5.750779 3.342655 3.342519 4.381580 20 H 3.415197 4.555741 3.950402 4.766985 4.724832 21 H 2.240942 3.769914 4.767413 3.949915 2.794086 22 H 5.709687 6.759764 4.326571 4.326447 5.295845 23 H 5.188706 5.783859 2.699126 2.699209 4.332121 16 17 18 19 20 16 H 0.000000 17 O 3.310244 0.000000 18 O 4.758056 2.334404 0.000000 19 C 4.381898 1.457476 1.457474 0.000000 20 H 2.795119 2.064866 3.322385 3.258591 0.000000 21 H 4.726072 3.322378 2.064865 3.258584 2.902046 22 H 5.296169 2.081313 2.081318 1.097683 3.876992 23 H 4.332101 2.083148 2.083142 1.096932 3.917350 21 22 23 21 H 0.000000 22 H 3.876931 0.000000 23 H 3.917397 1.866644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8341565 0.9779320 0.9169734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6984938244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000104 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) = -0.471256272201E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001136847 -0.000049957 0.000493448 2 6 0.001140064 0.000050331 0.000495624 3 6 0.004825653 0.000292224 0.003216292 4 6 0.004819911 -0.000291488 0.003212123 5 6 -0.004932589 0.000011496 -0.003738470 6 6 -0.004932317 -0.000010290 -0.003738154 7 6 0.001886540 0.000008455 0.000903280 8 6 0.001884322 -0.000008511 0.000901388 9 1 -0.000194123 0.000035358 0.000181480 10 1 0.000177874 -0.000009155 -0.000290130 11 1 -0.000193974 -0.000035405 0.000181837 12 1 0.000178067 0.000009074 -0.000290072 13 1 0.000038964 0.000002760 0.000002017 14 1 0.000039467 -0.000002730 0.000002384 15 1 0.000728127 0.000022926 0.000496424 16 1 0.000727295 -0.000022890 0.000495880 17 8 -0.002845291 0.000032304 -0.001324552 18 8 -0.002850015 -0.000033409 -0.001329809 19 6 -0.000775023 -0.000001036 0.000563896 20 1 -0.000448935 -0.000001213 -0.000346454 21 1 -0.000448557 0.000001364 -0.000346061 22 1 -0.000114350 -0.000000384 0.000263081 23 1 0.000152043 0.000000177 -0.000005453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932589 RMS 0.001611216 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 = 0.003912736 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 4.64026 # 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 0.661349 -0.731440 1.449537 2 6 0 0.660956 0.730293 1.450072 3 6 0 1.288903 1.418978 0.483625 4 6 0 1.289723 -1.419076 0.482622 5 6 0 -0.839718 -0.672163 -1.191892 6 6 0 -0.840167 0.673493 -1.191077 7 6 0 2.165475 0.772390 -0.549256 8 6 0 2.166034 -0.771248 -0.549699 9 1 0 1.897297 -1.143804 -1.558126 10 1 0 3.205420 -1.127644 -0.375062 11 1 0 1.896251 1.145329 -1.557412 12 1 0 3.204638 1.129439 -0.374644 13 1 0 0.080321 -1.228097 2.223386 14 1 0 0.079695 1.226071 2.224310 15 1 0 1.223128 2.503515 0.417325 16 1 0 1.224539 -2.503598 0.415512 17 8 0 -1.763149 -1.167365 -0.256626 18 8 0 -1.763858 1.166953 -0.255141 19 6 0 -2.398653 -0.000778 0.343066 20 1 0 -0.327106 -1.449847 -1.713043 21 1 0 -0.328134 1.452152 -1.711341 22 1 0 -3.458329 -0.000923 0.056690 23 1 0 -2.181354 -0.001393 1.418277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439490 1.342619 0.000000 4 C 1.342617 2.439486 2.838055 0.000000 5 C 3.038727 3.346472 3.422171 2.810053 0.000000 6 C 3.346824 3.038464 2.809503 3.422944 1.345656 7 C 2.918745 2.502531 1.501099 2.575701 3.395717 8 C 2.502520 2.918727 2.575696 1.501096 3.075187 9 H 3.277750 3.753669 3.332678 2.146991 2.801396 10 H 3.155699 3.641063 3.300858 2.119068 4.151844 11 H 3.753530 3.277677 2.146995 3.332535 3.304906 12 H 3.641267 3.155824 2.119080 3.301020 4.502274 13 H 1.087706 2.184134 3.390346 2.128235 3.580455 14 H 2.184135 1.087707 2.128235 3.390347 4.014854 15 H 3.441801 2.127657 1.088550 3.923700 4.114589 16 H 2.127659 3.441800 3.923695 1.088550 3.193597 17 O 2.996534 3.519973 4.068435 3.151171 1.404519 18 O 3.520150 2.996356 3.150974 4.068931 2.261390 19 C 3.334930 3.334837 3.953926 3.954133 2.288479 20 H 3.390437 3.966682 3.958155 2.726908 1.067315 21 H 3.967153 3.390268 2.726496 3.959152 2.245943 22 H 4.409697 4.409615 4.973390 4.973588 2.977691 23 H 2.935116 2.935149 3.864416 3.864408 3.010466 6 7 8 9 10 6 C 0.000000 7 C 3.074995 0.000000 8 C 3.396452 1.543638 0.000000 9 H 3.306206 2.182095 1.108126 0.000000 10 H 4.502970 2.173006 1.112581 1.763827 0.000000 11 H 2.800859 1.108126 2.182094 2.289134 2.877200 12 H 4.151493 1.112579 2.173005 2.877048 2.257083 13 H 4.015208 4.004667 3.499845 4.196229 4.065497 14 H 3.579994 3.499853 4.004650 4.819420 4.697539 15 H 3.192667 2.195243 3.542355 4.202362 4.212205 16 H 4.115586 3.542348 2.195241 2.489355 2.538138 17 O 2.261383 4.391169 3.959960 3.885013 4.970139 18 O 1.404523 3.960030 4.391747 4.521219 5.474785 19 C 2.288475 4.714371 4.714555 4.834897 5.761178 20 H 2.245941 3.536339 2.833658 2.250695 3.791140 21 H 1.067315 2.833832 3.537485 3.422719 4.574603 22 H 2.977673 5.708971 5.709166 5.709338 6.772109 23 H 3.010479 4.833720 4.833776 5.176820 5.788077 11 12 13 14 15 11 H 0.000000 12 H 1.763822 0.000000 13 H 4.819251 4.697775 0.000000 14 H 4.196167 4.065608 2.454168 0.000000 15 H 2.489447 2.538046 4.300325 2.490883 0.000000 16 H 4.202177 4.212374 2.490893 4.300332 5.007114 17 O 4.520156 5.474317 3.090716 3.908919 4.779898 18 O 3.884942 4.970074 3.909009 3.090285 3.340763 19 C 4.834416 5.761021 3.344731 3.344614 4.403896 20 H 3.420888 4.573537 3.963665 4.777946 4.750870 21 H 2.250716 3.790960 4.778352 3.963179 2.836018 22 H 5.708831 6.771920 4.326959 4.326859 5.321496 23 H 5.176539 5.788113 2.695955 2.696052 4.343612 16 17 18 19 20 16 H 0.000000 17 O 3.341193 0.000000 18 O 4.780506 2.334318 0.000000 19 C 4.404188 1.457539 1.457537 0.000000 20 H 2.837030 2.064744 3.322254 3.258633 0.000000 21 H 4.752079 3.322248 2.064742 3.258627 2.901999 22 H 5.321785 2.081439 2.081443 1.097691 3.877614 23 H 4.343579 2.083191 2.083186 1.096949 3.916812 21 22 23 21 H 0.000000 22 H 3.877562 0.000000 23 H 3.916852 1.866705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8291035 0.9704294 0.9114217 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1964945765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.481298041919E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 0.001198807 -0.000038414 0.000517462 2 6 0.001201614 0.000038851 0.000519365 3 6 0.004244422 0.000206142 0.002787550 4 6 0.004239478 -0.000205572 0.002784034 5 6 -0.004416742 0.000007737 -0.003258975 6 6 -0.004416525 -0.000006728 -0.003258684 7 6 0.001788750 0.000007988 0.000858762 8 6 0.001786815 -0.000008103 0.000857083 9 1 -0.000145222 0.000030001 0.000166496 10 1 0.000160594 -0.000008012 -0.000234185 11 1 -0.000145074 -0.000030033 0.000166802 12 1 0.000160765 0.000007924 -0.000234109 13 1 0.000057166 0.000001973 0.000012724 14 1 0.000057606 -0.000001934 0.000013048 15 1 0.000627219 0.000009196 0.000425957 16 1 0.000626479 -0.000009190 0.000425491 17 8 -0.002772568 0.000025651 -0.001345122 18 8 -0.002776684 -0.000026494 -0.001349463 19 6 -0.000703767 -0.000000931 0.000526919 20 1 -0.000413234 -0.000000371 -0.000314475 21 1 -0.000412932 0.000000508 -0.000314169 22 1 -0.000103418 -0.000000353 0.000259987 23 1 0.000156451 0.000000163 -0.000012498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416742 RMS 0.001449606 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 = 0.003963017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 4.89806 # 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 0.665298 -0.731492 1.451342 2 6 0 0.664913 0.730345 1.451882 3 6 0 1.301917 1.419525 0.492048 4 6 0 1.302722 -1.419621 0.491034 5 6 0 -0.853347 -0.672127 -1.201879 6 6 0 -0.853796 0.673461 -1.201064 7 6 0 2.171120 0.772356 -0.546490 8 6 0 2.171674 -0.771215 -0.546938 9 1 0 1.892248 -1.143009 -1.552938 10 1 0 3.212400 -1.128214 -0.383003 11 1 0 1.891207 1.144533 -1.552213 12 1 0 3.211625 1.130006 -0.382582 13 1 0 0.082784 -1.228051 2.224156 14 1 0 0.082174 1.226027 2.225092 15 1 0 1.245620 2.505009 0.432441 16 1 0 1.247004 -2.505089 0.430611 17 8 0 -1.769848 -1.167333 -0.259913 18 8 0 -1.770566 1.166920 -0.258438 19 6 0 -2.400849 -0.000781 0.344730 20 1 0 -0.342303 -1.449807 -1.724505 21 1 0 -0.343321 1.452116 -1.722792 22 1 0 -3.462708 -0.000937 0.066570 23 1 0 -2.175135 -0.001387 1.418238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439754 1.342395 0.000000 4 C 1.342394 2.439751 2.839146 0.000000 5 C 3.057677 3.363703 3.448124 2.841362 0.000000 6 C 3.364044 3.057423 2.840833 3.448878 1.345589 7 C 2.918970 2.502781 1.500967 2.575915 3.415182 8 C 2.502772 2.918955 2.575910 1.500964 3.096695 9 H 3.271154 3.747633 3.331221 2.145199 2.807715 10 H 3.163849 3.648389 3.302520 2.120313 4.172395 11 H 3.747488 3.271076 2.145200 3.331075 3.309920 12 H 3.648593 3.163974 2.120326 3.302683 4.521386 13 H 1.087721 2.184170 3.390597 2.128065 3.594873 14 H 2.184171 1.087722 2.128064 3.390597 4.027695 15 H 3.442364 2.127419 1.088576 3.925483 4.143774 16 H 2.127421 3.442363 3.925479 1.088576 3.230519 17 O 3.008036 3.529800 4.085709 3.173052 1.404458 18 O 3.529978 3.007881 3.172883 4.086196 2.261297 19 C 3.340626 3.340543 3.968557 3.968747 2.288551 20 H 3.408406 3.982083 3.981159 2.759643 1.067281 21 H 3.982534 3.408232 2.759236 3.982130 2.245860 22 H 4.414944 4.414875 4.990029 4.990206 2.977956 23 H 2.932952 2.932991 3.868683 3.868667 3.010321 6 7 8 9 10 6 C 0.000000 7 C 3.096508 0.000000 8 C 3.415909 1.543572 0.000000 9 H 3.311213 2.181589 1.108307 0.000000 10 H 4.522080 2.173284 1.112401 1.764021 0.000000 11 H 2.807179 1.108308 2.181589 2.287543 2.877149 12 H 4.172049 1.112399 2.173282 2.876993 2.258221 13 H 4.028034 4.004904 3.500161 4.189013 4.074524 14 H 3.594428 3.500168 4.004889 4.812713 4.705627 15 H 3.229621 2.194753 3.542655 4.203319 4.211115 16 H 4.144744 3.542649 2.194752 2.491198 2.533877 17 O 2.261292 4.401789 3.971761 3.883741 4.983922 18 O 1.404461 3.971843 4.402368 4.519701 5.487541 19 C 2.288548 4.721749 4.721928 4.830787 5.771418 20 H 2.245858 3.555702 2.857836 2.262029 3.812999 21 H 1.067281 2.858001 3.556829 3.429474 4.593070 22 H 2.977941 5.719601 5.719788 5.709876 6.784537 23 H 3.010332 4.832056 4.832111 5.164764 5.791351 11 12 13 14 15 11 H 0.000000 12 H 1.764016 0.000000 13 H 4.812537 4.705865 0.000000 14 H 4.188947 4.074634 2.454079 0.000000 15 H 2.491291 2.533786 4.300950 2.490582 0.000000 16 H 4.203134 4.211287 2.490590 4.300956 5.010099 17 O 4.518638 5.487066 3.099440 3.915790 4.801926 18 O 3.883675 4.983874 3.915873 3.099042 3.371227 19 C 4.830308 5.771267 3.347666 3.347570 4.425315 20 H 3.427660 4.592014 3.977662 4.789528 4.776450 21 H 2.262038 3.812815 4.789913 3.977179 2.877211 22 H 5.709375 6.784356 4.327990 4.327914 5.346211 23 H 5.164480 5.791389 2.693029 2.693140 4.353778 16 17 18 19 20 16 H 0.000000 17 O 3.371618 0.000000 18 O 4.802517 2.334254 0.000000 19 C 4.425581 1.457600 1.457599 0.000000 20 H 2.878201 2.064632 3.322129 3.258683 0.000000 21 H 4.777631 3.322125 2.064630 3.258678 2.901924 22 H 5.346465 2.081549 2.081553 1.097687 3.878672 23 H 4.353731 2.083237 2.083233 1.096981 3.915868 21 22 23 21 H 0.000000 22 H 3.878628 0.000000 23 H 3.915901 1.866775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8242346 0.9627886 0.9057192 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6886009064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.490278214806E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245069 -0.000029198 0.000540944 2 6 0.001247497 0.000029666 0.000542594 3 6 0.003718134 0.000143255 0.002402255 4 6 0.003713859 -0.000142817 0.002399275 5 6 -0.003952663 0.000005255 -0.002841871 6 6 -0.003952530 -0.000004410 -0.002841649 7 6 0.001690856 0.000007424 0.000815479 8 6 0.001689174 -0.000007576 0.000814016 9 1 -0.000102399 0.000025181 0.000150916 10 1 0.000146147 -0.000006906 -0.000184444 11 1 -0.000102260 -0.000025201 0.000151179 12 1 0.000146298 0.000006816 -0.000184364 13 1 0.000071859 0.000001546 0.000022220 14 1 0.000072241 -0.000001503 0.000022501 15 1 0.000535286 0.000000338 0.000361295 16 1 0.000534632 -0.000000350 0.000360894 17 8 -0.002683314 0.000020394 -0.001341448 18 8 -0.002686844 -0.000021035 -0.001344975 19 6 -0.000640749 -0.000000829 0.000486862 20 1 -0.000377770 0.000000255 -0.000282970 21 1 -0.000377540 -0.000000134 -0.000282741 22 1 -0.000092034 -0.000000321 0.000253736 23 1 0.000157049 0.000000149 -0.000019704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952663 RMS 0.001305288 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 = 0.003941771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.15586 # 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 0.669856 -0.731529 1.453427 2 6 0 0.669480 0.730384 1.453974 3 6 0 1.314635 1.419942 0.500141 4 6 0 1.315426 -1.420037 0.499117 5 6 0 -0.866979 -0.672100 -1.211619 6 6 0 -0.867427 0.673436 -1.210803 7 6 0 2.177079 0.772325 -0.543561 8 6 0 2.177627 -0.771185 -0.544014 9 1 0 1.888357 -1.142275 -1.547670 10 1 0 3.219473 -1.128760 -0.389893 11 1 0 1.887321 1.143799 -1.546935 12 1 0 3.218705 1.130549 -0.389468 13 1 0 0.086119 -1.228010 2.225385 14 1 0 0.085524 1.225987 2.226332 15 1 0 1.266995 2.506183 0.446700 16 1 0 1.268354 -2.506261 0.444853 17 8 0 -1.777063 -1.167312 -0.263551 18 8 0 -1.777790 1.166896 -0.262085 19 6 0 -2.403086 -0.000784 0.346435 20 1 0 -0.357772 -1.449757 -1.736008 21 1 0 -0.358781 1.452071 -1.734286 22 1 0 -3.467241 -0.000950 0.077250 23 1 0 -2.168213 -0.001382 1.418022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439943 1.342205 0.000000 4 C 1.342204 2.439940 2.839980 0.000000 5 C 3.076990 3.381279 3.473643 2.872093 0.000000 6 C 3.381610 3.076745 2.871584 3.474378 1.345536 7 C 2.919119 2.502950 1.500843 2.576058 3.434961 8 C 2.502941 2.919105 2.576054 1.500841 3.118516 9 H 3.264972 3.741975 3.329811 2.143535 2.815292 10 H 3.171146 3.654960 3.304006 2.121457 4.193193 11 H 3.741824 3.264890 2.143535 3.329662 3.316036 12 H 3.655164 3.171271 2.121470 3.304171 4.540736 13 H 1.087732 2.184191 3.390777 2.127926 3.609768 14 H 2.184192 1.087733 2.127925 3.390777 4.040978 15 H 3.442797 2.127225 1.088597 3.926869 4.171972 16 H 2.127228 3.442796 3.926866 1.088597 3.266144 17 O 3.020817 3.540721 4.103133 3.195155 1.404393 18 O 3.540900 3.020683 3.195013 4.103612 2.261216 19 C 3.346998 3.346925 3.982906 3.983079 2.288629 20 H 3.427006 3.998030 4.004058 2.792178 1.067252 21 H 3.998464 3.426828 2.791776 4.005005 2.245784 22 H 4.420767 4.420710 5.006406 5.006563 2.978756 23 H 2.930700 2.930746 3.872066 3.872041 3.009665 6 7 8 9 10 6 C 0.000000 7 C 3.118334 0.000000 8 C 3.435679 1.543510 0.000000 9 H 3.317323 2.181122 1.108473 0.000000 10 H 4.541427 2.173552 1.112231 1.764229 0.000000 11 H 2.814758 1.108473 2.181122 2.286074 2.877134 12 H 4.192853 1.112229 2.173550 2.876975 2.259310 13 H 4.041303 4.005061 3.500381 4.182267 4.082578 14 H 3.609338 3.500387 4.005047 4.806450 4.712866 15 H 3.265277 2.194341 3.542867 4.204147 4.210092 16 H 4.172916 3.542862 2.194339 2.492993 2.530055 17 O 2.261211 4.413143 3.984363 3.883927 4.998282 18 O 1.404396 3.984457 4.413724 4.519472 5.500819 19 C 2.288626 4.729451 4.729625 4.827745 5.781668 20 H 2.245782 3.575619 2.882630 2.274887 3.835590 21 H 1.067252 2.882788 3.576728 3.437308 4.612157 22 H 2.978743 5.730768 5.730948 5.711866 6.797229 23 H 3.009674 4.829905 4.829959 5.152934 5.793678 11 12 13 14 15 11 H 0.000000 12 H 1.764224 0.000000 13 H 4.806267 4.713104 0.000000 14 H 4.182197 4.082687 2.453997 0.000000 15 H 2.493086 2.529964 4.301440 2.490354 0.000000 16 H 4.203960 4.210267 2.490361 4.301445 5.012445 17 O 4.518409 5.500337 3.109651 3.923853 4.823412 18 O 3.883866 4.998250 3.923931 3.109284 3.400997 19 C 4.827268 5.781522 3.351518 3.351442 4.445721 20 H 3.435509 4.611110 3.992348 4.801693 4.801410 21 H 2.274886 3.835403 4.802058 3.991868 2.917362 22 H 5.711371 6.797057 4.329725 4.329673 5.369842 23 H 5.152646 5.793718 2.690439 2.690563 4.362568 16 17 18 19 20 16 H 0.000000 17 O 3.401351 0.000000 18 O 4.823986 2.334208 0.000000 19 C 4.445962 1.457660 1.457659 0.000000 20 H 2.918329 2.064532 3.322013 3.258742 0.000000 21 H 4.802563 3.322010 2.064530 3.258737 2.901828 22 H 5.370063 2.081645 2.081648 1.097673 3.880173 23 H 4.362507 2.083285 2.083281 1.097025 3.914510 21 22 23 21 H 0.000000 22 H 3.880136 0.000000 23 H 3.914538 1.866854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8195346 0.9550239 0.8998729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1750027018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.498312360108E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-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 0.001273991 -0.000021680 0.000561965 2 6 0.001276085 0.000022152 0.000563383 3 6 0.003245983 0.000098051 0.002059550 4 6 0.003242275 -0.000097713 0.002057016 5 6 -0.003536693 0.000003644 -0.002480323 6 6 -0.003536653 -0.000002932 -0.002480181 7 6 0.001593226 0.000006630 0.000772162 8 6 0.001591769 -0.000006801 0.000770906 9 1 -0.000065762 0.000020870 0.000135197 10 1 0.000134028 -0.000005903 -0.000141138 11 1 -0.000065641 -0.000020879 0.000135421 12 1 0.000134162 0.000005814 -0.000141066 13 1 0.000083249 0.000001317 0.000030403 14 1 0.000083575 -0.000001272 0.000030641 15 1 0.000452958 -0.000004647 0.000303062 16 1 0.000452382 0.000004623 0.000302716 17 8 -0.002578393 0.000016683 -0.001316192 18 8 -0.002581370 -0.000017177 -0.001319019 19 6 -0.000586141 -0.000000734 0.000443500 20 1 -0.000343363 0.000000718 -0.000252844 21 1 -0.000343196 -0.000000610 -0.000252681 22 1 -0.000080484 -0.000000291 0.000244396 23 1 0.000154010 0.000000139 -0.000026875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536693 RMS 0.001176574 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 = 0.003871474 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.41366 # 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 0.675037 -0.731554 1.455817 2 6 0 0.674668 0.730411 1.456369 3 6 0 1.327012 1.420255 0.507875 4 6 0 1.327789 -1.420348 0.506842 5 6 0 -0.880600 -0.672078 -1.221118 6 6 0 -0.881048 0.673417 -1.220301 7 6 0 2.183343 0.772297 -0.540473 8 6 0 2.183886 -0.771157 -0.540931 9 1 0 1.885675 -1.141602 -1.542371 10 1 0 3.226653 -1.129274 -0.395680 11 1 0 1.884644 1.143126 -1.541626 12 1 0 3.225890 1.131059 -0.395252 13 1 0 0.090335 -1.227966 2.227101 14 1 0 0.089755 1.225946 2.228058 15 1 0 1.287130 2.507085 0.459998 16 1 0 1.288464 -2.507161 0.458135 17 8 0 -1.784771 -1.167298 -0.267513 18 8 0 -1.785506 1.166881 -0.266054 19 6 0 -2.405377 -0.000787 0.348153 20 1 0 -0.373423 -1.449700 -1.747473 21 1 0 -0.374426 1.452018 -1.745743 22 1 0 -3.471902 -0.000964 0.088625 23 1 0 -2.160681 -0.001376 1.417598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440071 1.342043 0.000000 4 C 1.342042 2.440069 2.840604 0.000000 5 C 3.096696 3.399231 3.498688 2.902195 0.000000 6 C 3.399552 3.096460 2.901704 3.499405 1.345495 7 C 2.919200 2.503045 1.500728 2.576147 3.455031 8 C 2.503037 2.919187 2.576143 1.500726 3.140628 9 H 3.259282 3.736766 3.328472 2.142011 2.824169 10 H 3.177572 3.660757 3.305320 2.122488 4.214250 11 H 3.736609 3.259196 2.142010 3.328320 3.323291 12 H 3.660961 3.177697 2.122501 3.305487 4.560331 13 H 1.087741 2.184196 3.390897 2.127814 3.625181 14 H 2.184197 1.087741 2.127814 3.390898 4.054738 15 H 3.443123 2.127072 1.088615 3.927923 4.199081 16 H 2.127074 3.443122 3.927920 1.088614 3.300343 17 O 3.034863 3.552732 4.120661 3.217404 1.404326 18 O 3.552910 3.034749 3.217286 4.121132 2.261144 19 C 3.354086 3.354023 3.996949 3.997107 2.288709 20 H 3.446168 4.014472 4.026750 2.824344 1.067227 21 H 4.014891 3.445989 2.823950 4.027675 2.245713 22 H 4.427198 4.427152 5.022471 5.022608 2.980045 23 H 2.928467 2.928518 3.874614 3.874582 3.008533 6 7 8 9 10 6 C 0.000000 7 C 3.140451 0.000000 8 C 3.455742 1.543455 0.000000 9 H 3.324572 2.180692 1.108622 0.000000 10 H 4.561020 2.173806 1.112074 1.764448 0.000000 11 H 2.823637 1.108623 2.180693 2.284729 2.877149 12 H 4.213916 1.112072 2.173804 2.876986 2.260333 13 H 4.055049 4.005147 3.500518 4.176078 4.089646 14 H 3.624766 3.500524 4.005134 4.800703 4.719236 15 H 3.299506 2.193998 3.543007 4.204837 4.209161 16 H 4.200001 3.543004 2.193997 2.494682 2.526687 17 O 2.261140 4.425207 3.997739 3.885627 5.013206 18 O 1.404328 3.997844 4.425790 4.520580 5.514604 19 C 2.288707 4.737475 4.737645 4.825834 5.791937 20 H 2.245711 3.595994 2.907919 2.289217 3.858829 21 H 1.067228 2.908072 3.597088 3.446198 4.631794 22 H 2.980035 5.742430 5.742602 5.715316 6.810160 23 H 3.008541 4.827334 4.827386 5.141452 5.795127 11 12 13 14 15 11 H 0.000000 12 H 1.764444 0.000000 13 H 4.800514 4.719475 0.000000 14 H 4.176004 4.089756 2.453913 0.000000 15 H 2.494776 2.526596 4.301811 2.490193 0.000000 16 H 4.204650 4.209339 2.490199 4.301816 5.014247 17 O 4.519517 5.514117 3.121345 3.933108 4.844268 18 O 3.885569 5.013189 3.933179 3.121008 3.429926 19 C 4.825359 5.791796 3.356336 3.356278 4.465036 20 H 3.444414 4.630753 4.007677 4.814402 4.825610 21 H 2.289209 3.858642 4.814749 4.007202 2.956219 22 H 5.714827 6.809996 4.332222 4.332192 5.392274 23 H 5.141162 5.795169 2.688288 2.688425 4.369986 16 17 18 19 20 16 H 0.000000 17 O 3.430243 0.000000 18 O 4.844825 2.334180 0.000000 19 C 4.465252 1.457719 1.457718 0.000000 20 H 2.957161 2.064446 3.321908 3.258809 0.000000 21 H 4.826737 3.321905 2.064444 3.258805 2.901719 22 H 5.392462 2.081726 2.081729 1.097648 3.882096 23 H 4.369912 2.083334 2.083330 1.097081 3.912749 21 22 23 21 H 0.000000 22 H 3.882065 0.000000 23 H 3.912772 1.866941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149898 0.9471539 0.8938947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6561865169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000335 0.000000 0.000210 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) = -0.505506972902E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284956 -0.000015505 0.000578476 2 6 0.001286757 0.000015960 0.000579687 3 6 0.002826581 0.000066126 0.001758259 4 6 0.002823354 -0.000065868 0.001756093 5 6 -0.003164869 0.000002615 -0.002167676 6 6 -0.003164907 -0.000002016 -0.002167607 7 6 0.001495926 0.000005612 0.000727991 8 6 0.001494685 -0.000005787 0.000726935 9 1 -0.000035276 0.000017052 0.000119803 10 1 0.000123695 -0.000005025 -0.000104325 11 1 -0.000035172 -0.000017057 0.000119993 12 1 0.000123809 0.000004942 -0.000104266 13 1 0.000091528 0.000001187 0.000037150 14 1 0.000091812 -0.000001144 0.000037354 15 1 0.000380525 -0.000006773 0.000251640 16 1 0.000380020 0.000006744 0.000251342 17 8 -0.002459262 0.000014419 -0.001272397 18 8 -0.002461751 -0.000014799 -0.001274630 19 6 -0.000539805 -0.000000645 0.000397063 20 1 -0.000310623 0.000001048 -0.000224717 21 1 -0.000310510 -0.000000955 -0.000224606 22 1 -0.000069114 -0.000000257 0.000232165 23 1 0.000147641 0.000000123 -0.000033727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164907 RMS 0.001061719 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 = 0.003797370 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.67146 # 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 0.680834 -0.731570 1.458526 2 6 0 0.680473 0.730429 1.459084 3 6 0 1.339018 1.420484 0.515231 4 6 0 1.339781 -1.420576 0.514189 5 6 0 -0.894194 -0.672060 -1.230384 6 6 0 -0.894643 0.673402 -1.229567 7 6 0 2.189894 0.772272 -0.537238 8 6 0 2.190432 -0.771133 -0.537700 9 1 0 1.884212 -1.140991 -1.537087 10 1 0 3.233946 -1.129749 -0.400349 11 1 0 1.883185 1.142515 -1.536333 12 1 0 3.233190 1.131530 -0.399919 13 1 0 0.095422 -1.227919 2.229320 14 1 0 0.094857 1.225901 2.230288 15 1 0 1.305951 2.507762 0.472270 16 1 0 1.307260 -2.507838 0.470392 17 8 0 -1.792932 -1.167290 -0.271761 18 8 0 -1.793675 1.166872 -0.270309 19 6 0 -2.407738 -0.000790 0.349850 20 1 0 -0.389175 -1.449638 -1.758833 21 1 0 -0.390174 1.451961 -1.757098 22 1 0 -3.476666 -0.000978 0.100557 23 1 0 -2.152670 -0.001370 1.416937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440153 1.341907 0.000000 4 C 1.341906 2.440151 2.841061 0.000000 5 C 3.116809 3.417571 3.523230 2.931631 0.000000 6 C 3.417883 3.116582 2.931159 3.523930 1.345463 7 C 2.919226 2.503079 1.500620 2.576194 3.475363 8 C 2.503072 2.919214 2.576190 1.500618 3.162996 9 H 3.254142 3.732056 3.327221 2.140633 2.834344 10 H 3.183135 3.665785 3.306468 2.123400 4.235562 11 H 3.731893 3.254052 2.140631 3.327066 3.331685 12 H 3.665990 3.183259 2.123413 3.306636 4.580165 13 H 1.087747 2.184188 3.390969 2.127726 3.641136 14 H 2.184188 1.087748 2.127726 3.390969 4.068996 15 H 3.443363 2.126955 1.088629 3.928708 4.225038 16 H 2.126957 3.443362 3.928706 1.088629 3.333034 17 O 3.050125 3.565794 4.138241 3.239716 1.404258 18 O 3.565971 3.050031 3.239622 4.138704 2.261080 19 C 3.361917 3.361864 4.010679 4.010823 2.288790 20 H 3.465825 4.031356 4.049151 2.856005 1.067207 21 H 4.031762 3.465648 2.855621 4.050056 2.245647 22 H 4.434259 4.434225 5.038186 5.038304 2.981764 23 H 2.926374 2.926432 3.876419 3.876378 3.006974 6 7 8 9 10 6 C 0.000000 7 C 3.162825 0.000000 8 C 3.476068 1.543405 0.000000 9 H 3.332960 2.180302 1.108756 0.000000 10 H 4.580852 2.174044 1.111932 1.764676 0.000000 11 H 2.833814 1.108757 2.180302 2.283507 2.877186 12 H 4.235233 1.111930 2.174041 2.877020 2.261279 13 H 4.069294 4.005174 3.500589 4.170510 4.095746 14 H 3.640736 3.500594 4.005164 4.795527 4.724746 15 H 3.332227 2.193716 3.543092 4.205390 4.208339 16 H 4.225934 3.543089 2.193715 2.496220 2.523775 17 O 2.261076 4.437937 4.011839 3.888847 5.028663 18 O 1.404260 4.011955 4.438521 4.523031 5.528865 19 C 2.288789 4.745817 4.745982 4.825083 5.802237 20 H 2.245645 3.616736 2.933583 2.304935 3.882630 21 H 1.067207 2.933732 3.617817 3.456101 4.651907 22 H 2.981755 5.754529 5.754694 5.720185 6.823295 23 H 3.006981 4.824436 4.824486 5.130439 5.795809 11 12 13 14 15 11 H 0.000000 12 H 1.764673 0.000000 13 H 4.795331 4.724986 0.000000 14 H 4.170432 4.095855 2.453820 0.000000 15 H 2.496314 2.523684 4.302083 2.490089 0.000000 16 H 4.205200 4.208521 2.490095 4.302088 5.015600 17 O 4.521967 5.528372 3.134479 3.943521 4.864429 18 O 3.888793 5.028660 3.943584 3.134170 3.457902 19 C 4.824610 5.802101 3.362151 3.362112 4.483225 20 H 3.454329 4.650872 4.023600 4.827617 4.848948 21 H 2.304920 3.882444 4.827948 4.023133 2.993599 22 H 5.719702 6.823138 4.335531 4.335523 5.413444 23 H 5.130147 5.795853 2.686690 2.686840 4.376094 16 17 18 19 20 16 H 0.000000 17 O 3.458186 0.000000 18 O 4.864969 2.334163 0.000000 19 C 4.483417 1.457775 1.457775 0.000000 20 H 2.994515 2.064374 3.321814 3.258881 0.000000 21 H 4.850051 3.321812 2.064372 3.258877 2.901600 22 H 5.413600 2.081794 2.081796 1.097613 3.884398 23 H 4.376007 2.083382 2.083379 1.097148 3.910615 21 22 23 21 H 0.000000 22 H 3.884372 0.000000 23 H 3.910634 1.867036 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105884 0.9392007 0.8878005 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1328980865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511958142710E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.82D-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 0.001278255 -0.000010499 0.000588606 2 6 0.001279813 0.000010922 0.000589643 3 6 0.002457875 0.000044021 0.001496721 4 6 0.002455061 -0.000043820 0.001494866 5 6 -0.002833039 0.000001968 -0.001897611 6 6 -0.002833143 -0.000001458 -0.001897602 7 6 0.001398966 0.000004479 0.000682599 8 6 0.001397919 -0.000004649 0.000681730 9 1 -0.000010738 0.000013716 0.000105175 10 1 0.000114626 -0.000004268 -0.000073871 11 1 -0.000010661 -0.000013717 0.000105336 12 1 0.000114724 0.000004191 -0.000073832 13 1 0.000096924 0.000001100 0.000042374 14 1 0.000097166 -0.000001058 0.000042547 15 1 0.000317906 -0.000007004 0.000207145 16 1 0.000317463 0.000006973 0.000206886 17 8 -0.002327980 0.000013323 -0.001213397 18 8 -0.002330028 -0.000013625 -0.001215141 19 6 -0.000501324 -0.000000562 0.000348185 20 1 -0.000279972 0.000001273 -0.000198946 21 1 -0.000279902 -0.000001192 -0.000198876 22 1 -0.000058318 -0.000000230 0.000217401 23 1 0.000138409 0.000000116 -0.000039938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833143 RMS 0.000958998 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 = 0.003778523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.92926 # 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 0.687226 -0.731580 1.461557 2 6 0 0.686872 0.730440 1.462119 3 6 0 1.350636 1.420648 0.522206 4 6 0 1.351385 -1.420740 0.521155 5 6 0 -0.907750 -0.672047 -1.239427 6 6 0 -0.908199 0.673391 -1.238610 7 6 0 2.196707 0.772249 -0.533874 8 6 0 2.197239 -0.771112 -0.534340 9 1 0 1.883935 -1.140441 -1.531857 10 1 0 3.241354 -1.130182 -0.403931 11 1 0 1.882912 1.141965 -1.531094 12 1 0 3.240604 1.131959 -0.403499 13 1 0 0.101346 -1.227867 2.232042 14 1 0 0.100795 1.225851 2.233019 15 1 0 1.323438 2.508261 0.483496 16 1 0 1.324723 -2.508336 0.481602 17 8 0 -1.801497 -1.167286 -0.276250 18 8 0 -1.802247 1.166867 -0.274805 19 6 0 -2.410190 -0.000793 0.351487 20 1 0 -0.404960 -1.449573 -1.770039 21 1 0 -0.405956 1.451900 -1.768299 22 1 0 -3.481508 -0.000991 0.112875 23 1 0 -2.144336 -0.001365 1.416015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440200 1.341792 0.000000 4 C 1.341791 2.440198 2.841388 0.000000 5 C 3.137324 3.436297 3.547256 2.960385 0.000000 6 C 3.436600 3.137107 2.959932 3.547940 1.345438 7 C 2.919209 2.503066 1.500520 2.576210 3.495918 8 C 2.503060 2.919198 2.576206 1.500519 3.185579 9 H 3.249586 3.727875 3.326073 2.139401 2.845771 10 H 3.187868 3.670073 3.307458 2.124192 4.257112 11 H 3.727707 3.249491 2.139398 3.325914 3.341183 12 H 3.670279 3.187992 2.124206 3.307628 4.600222 13 H 1.087752 2.184167 3.391002 2.127659 3.657637 14 H 2.184168 1.087752 2.127658 3.391002 4.083755 15 H 3.443536 2.126868 1.088642 3.929281 4.249826 16 H 2.126870 3.443535 3.929279 1.088641 3.364198 17 O 3.066522 3.579842 4.155824 3.262018 1.404192 18 O 3.580017 3.066445 3.261947 4.156279 2.261023 19 C 3.370503 3.370460 4.024108 4.024237 2.288868 20 H 3.485914 4.048629 4.071200 2.887066 1.067190 21 H 4.049024 3.485739 2.886694 4.072089 2.245585 22 H 4.441964 4.441941 5.053535 5.053636 2.983834 23 H 2.924556 2.924620 3.877607 3.877559 3.005050 6 7 8 9 10 6 C 0.000000 7 C 3.185414 0.000000 8 C 3.496617 1.543361 0.000000 9 H 3.342453 2.179949 1.108875 0.000000 10 H 4.600908 2.174263 1.111807 1.764910 0.000000 11 H 2.845243 1.108876 2.179950 2.282406 2.877241 12 H 4.256789 1.111805 2.174260 2.877072 2.262141 13 H 4.084041 4.005158 3.500609 4.165598 4.100920 14 H 3.657251 3.500614 4.005149 4.790952 4.729430 15 H 3.363421 2.193485 3.543135 4.205809 4.207636 16 H 4.250700 3.543132 2.193484 2.497574 2.521300 17 O 2.261019 4.451270 4.026594 3.893544 5.044604 18 O 1.404194 4.026720 4.451854 4.526786 5.543556 19 C 2.288866 4.754467 4.754628 4.825484 5.812584 20 H 2.245583 3.637756 2.959511 2.321925 3.906900 21 H 1.067190 2.959659 3.638826 3.466949 4.672421 22 H 2.983827 5.767001 5.767160 5.726384 6.836595 23 H 3.005056 4.821327 4.821376 5.120001 5.795868 11 12 13 14 15 11 H 0.000000 12 H 1.764907 0.000000 13 H 4.790749 4.729671 0.000000 14 H 4.165517 4.101029 2.453718 0.000000 15 H 2.497669 2.521208 4.302275 2.490033 0.000000 16 H 4.205618 4.207820 2.490038 4.302279 5.016597 17 O 4.525721 5.543059 3.148971 3.955029 4.883859 18 O 3.893492 5.044613 3.955085 3.148687 3.484862 19 C 4.825011 5.812452 3.368979 3.368956 4.500306 20 H 3.465188 4.671389 4.040069 4.841297 4.871369 21 H 2.321905 3.906717 4.841615 4.039610 3.029404 22 H 5.725905 6.836446 4.339693 4.339706 5.433343 23 H 5.119705 5.795915 2.685758 2.685920 4.381012 16 17 18 19 20 16 H 0.000000 17 O 3.485112 0.000000 18 O 4.884384 2.334153 0.000000 19 C 4.500475 1.457829 1.457829 0.000000 20 H 3.030292 2.064318 3.321730 3.258954 0.000000 21 H 4.872450 3.321728 2.064316 3.258951 2.901473 22 H 5.433469 2.081849 2.081851 1.097569 3.887017 23 H 4.380913 2.083428 2.083425 1.097223 3.908155 21 22 23 21 H 0.000000 22 H 3.886995 0.000000 23 H 3.908171 1.867137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8063204 0.9311885 0.8816087 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6060588768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517750756694E-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255054 -0.000006564 0.000591031 2 6 0.001256408 0.000006947 0.000591923 3 6 0.002136932 0.000029030 0.001272605 4 6 0.002134471 -0.000028872 0.001271008 5 6 -0.002537097 0.000001560 -0.001664310 6 6 -0.002537244 -0.000001124 -0.001664342 7 6 0.001302445 0.000003360 0.000636013 8 6 0.001301581 -0.000003521 0.000635317 9 1 0.000008219 0.000010885 0.000091674 10 1 0.000106368 -0.000003602 -0.000049446 11 1 0.000008270 -0.000010884 0.000091810 12 1 0.000106449 0.000003534 -0.000049430 13 1 0.000099694 0.000001029 0.000046039 14 1 0.000099904 -0.000000991 0.000046185 15 1 0.000264724 -0.000006164 0.000169435 16 1 0.000264335 0.000006134 0.000169208 17 8 -0.002187012 0.000013050 -0.001142660 18 8 -0.002188691 -0.000013294 -0.001144012 19 6 -0.000469950 -0.000000487 0.000297892 20 1 -0.000251661 0.000001412 -0.000175687 21 1 -0.000251623 -0.000001342 -0.000175645 22 1 -0.000048454 -0.000000201 0.000200573 23 1 0.000126876 0.000000105 -0.000045180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537244 RMS 0.000866768 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 = 0.003865589 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 6.18706 # 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 0.694173 -0.731584 1.464900 2 6 0 0.693826 0.730446 1.465467 3 6 0 1.361870 1.420763 0.528809 4 6 0 1.362607 -1.420854 0.527751 5 6 0 -0.921255 -0.672036 -1.248257 6 6 0 -0.921705 0.673383 -1.247440 7 6 0 2.203749 0.772230 -0.530403 8 6 0 2.204277 -0.771093 -0.530873 9 1 0 1.884770 -1.139949 -1.526713 10 1 0 3.248870 -1.130571 -0.406495 11 1 0 1.883749 1.141474 -1.525942 12 1 0 3.248125 1.132345 -0.406062 13 1 0 0.108056 -1.227809 2.235249 14 1 0 0.107518 1.225795 2.236235 15 1 0 1.339633 2.508623 0.493703 16 1 0 1.340894 -2.508696 0.491795 17 8 0 -1.810408 -1.167282 -0.280933 18 8 0 -1.811164 1.166863 -0.279492 19 6 0 -2.412758 -0.000795 0.353021 20 1 0 -0.420725 -1.449504 -1.781059 21 1 0 -0.421719 1.451835 -1.779316 22 1 0 -3.486409 -0.001004 0.125390 23 1 0 -2.135857 -0.001359 1.414813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440222 1.341696 0.000000 4 C 1.341695 2.440220 2.841617 0.000000 5 C 3.158223 3.455393 3.570775 2.988470 0.000000 6 C 3.455689 3.158015 2.988035 3.571444 1.345419 7 C 2.919162 2.503020 1.500429 2.576203 3.516655 8 C 2.503015 2.919153 2.576200 1.500427 3.208333 9 H 3.245617 3.724227 3.325033 2.138313 2.858366 10 H 3.191831 3.673674 3.308303 2.124869 4.278874 11 H 3.724053 3.245518 2.138308 3.324871 3.351712 12 H 3.673881 3.191957 2.124883 3.308476 4.620477 13 H 1.087755 2.184137 3.391006 2.127608 3.674667 14 H 2.184137 1.087756 2.127608 3.391006 4.099002 15 H 3.443658 2.126806 1.088653 3.929691 4.273479 16 H 2.126807 3.443658 3.929690 1.088653 3.393879 17 O 3.083941 3.594785 4.173369 3.284249 1.404129 18 O 3.594958 3.083880 3.284199 4.173816 2.260971 19 C 3.379845 3.379810 4.037270 4.037385 2.288938 20 H 3.506374 4.066244 4.092869 2.917481 1.067176 21 H 4.066629 3.506203 2.917122 4.093741 2.245526 22 H 4.450315 4.450303 5.068529 5.068612 2.986169 23 H 2.923150 2.923220 3.878341 3.878285 3.002833 6 7 8 9 10 6 C 0.000000 7 C 3.208173 0.000000 8 C 3.517348 1.543322 0.000000 9 H 3.352979 2.179635 1.108980 0.000000 10 H 4.621162 2.174462 1.111697 1.765147 0.000000 11 H 2.857839 1.108981 2.179636 2.281423 2.877309 12 H 4.278556 1.111695 2.174459 2.877136 2.262917 13 H 4.099276 4.005111 3.500595 4.161345 4.105239 14 H 3.674296 3.500599 4.005103 4.786977 4.733348 15 H 3.393130 2.193296 3.543148 4.206106 4.207051 16 H 4.274332 3.543146 2.193296 2.498729 2.519232 17 O 2.260968 4.465131 4.041921 3.899623 5.060969 18 O 1.404130 4.042056 4.465717 4.531762 5.558622 19 C 2.288936 4.763417 4.763574 4.826989 5.822997 20 H 2.245524 3.658976 2.985606 2.340048 3.931549 21 H 1.067177 2.985754 3.660037 3.478656 4.693260 22 H 2.986163 5.779780 5.779933 5.733778 6.850023 23 H 3.002837 4.818141 4.818189 5.110225 5.795478 11 12 13 14 15 11 H 0.000000 12 H 1.765145 0.000000 13 H 4.786768 4.733592 0.000000 14 H 4.161260 4.105348 2.453604 0.000000 15 H 2.498824 2.519139 4.302405 2.490015 0.000000 16 H 4.205912 4.207239 2.490019 4.302408 5.017320 17 O 4.530695 5.558120 3.164702 3.967543 4.902560 18 O 3.899572 5.060990 3.967591 3.164443 3.510794 19 C 4.826516 5.822870 3.376811 3.376805 4.516349 20 H 3.476903 4.692230 4.057030 4.855401 4.892869 21 H 2.340023 3.931368 4.855707 4.056580 3.063622 22 H 5.733302 6.849882 4.344737 4.344769 5.452024 23 H 5.109926 5.795527 2.685598 2.685772 4.384915 16 17 18 19 20 16 H 0.000000 17 O 3.511011 0.000000 18 O 4.903069 2.334146 0.000000 19 C 4.516495 1.457880 1.457880 0.000000 20 H 3.064482 2.064278 3.321656 3.259026 0.000000 21 H 4.893931 3.321654 2.064276 3.259023 2.901340 22 H 5.452121 2.081894 2.081896 1.097517 3.889874 23 H 4.384803 2.083470 2.083468 1.097305 3.905432 21 22 23 21 H 0.000000 22 H 3.889855 0.000000 23 H 3.905445 1.867245 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021774 0.9231410 0.8753382 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0766573152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.522958393937E-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 0.001217157 -0.000003618 0.000585130 2 6 0.001218345 0.000003959 0.000585903 3 6 0.001860046 0.000019069 0.001082904 4 6 0.001857890 -0.000018945 0.001081521 5 6 -0.002273052 0.000001290 -0.001462502 6 6 -0.002273224 -0.000000915 -0.001462555 7 6 0.001206660 0.000002372 0.000588575 8 6 0.001205966 -0.000002519 0.000588037 9 1 0.000022117 0.000008530 0.000079540 10 1 0.000098584 -0.000003034 -0.000030539 11 1 0.000022140 -0.000008531 0.000079656 12 1 0.000098649 0.000002975 -0.000030547 13 1 0.000100143 0.000000965 0.000048183 14 1 0.000100328 -0.000000930 0.000048309 15 1 0.000220307 -0.000004887 0.000138121 16 1 0.000219964 0.000004859 0.000137921 17 8 -0.002039140 0.000013238 -0.001063640 18 8 -0.002040505 -0.000013441 -0.001064682 19 6 -0.000444680 -0.000000419 0.000247431 20 1 -0.000225791 0.000001483 -0.000154926 21 1 -0.000225778 -0.000001422 -0.000154907 22 1 -0.000039815 -0.000000177 0.000182254 23 1 0.000113687 0.000000098 -0.000049188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273224 RMS 0.000783545 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 = 0.004069644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 6.44487 # 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 0.701628 -0.731585 1.468538 2 6 0 0.701288 0.730449 1.469109 3 6 0 1.372745 1.420842 0.535068 4 6 0 1.373469 -1.420932 0.534002 5 6 0 -0.934704 -0.672028 -1.256889 6 6 0 -0.935155 0.673377 -1.256072 7 6 0 2.210985 0.772212 -0.526848 8 6 0 2.211509 -0.771076 -0.527321 9 1 0 1.886607 -1.139512 -1.521673 10 1 0 3.256484 -1.130919 -0.408145 11 1 0 1.885585 1.141037 -1.520895 12 1 0 3.255743 1.132689 -0.407714 13 1 0 0.115480 -1.227746 2.238908 14 1 0 0.114956 1.225735 2.239903 15 1 0 1.354630 2.508882 0.502961 16 1 0 1.355867 -2.508955 0.501038 17 8 0 -1.819602 -1.167278 -0.285759 18 8 0 -1.820363 1.166858 -0.284322 19 6 0 -2.415470 -0.000798 0.354412 20 1 0 -0.436435 -1.449434 -1.791876 21 1 0 -0.437429 1.451768 -1.790132 22 1 0 -3.491361 -0.001017 0.137905 23 1 0 -2.127419 -0.001354 1.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440226 1.341615 0.000000 4 C 1.341614 2.440224 2.841774 0.000000 5 C 3.179477 3.474834 3.593819 3.015926 0.000000 6 C 3.475122 3.179279 3.015508 3.594474 1.345405 7 C 2.919097 2.502953 1.500345 2.576183 3.537534 8 C 2.502949 2.919089 2.576180 1.500343 3.231213 9 H 3.242212 3.721090 3.324102 2.137359 2.872011 10 H 3.195105 3.676656 3.309019 2.125439 4.300814 11 H 3.720911 3.242109 2.137354 3.323936 3.363174 12 H 3.676866 3.195232 2.125454 3.309194 4.640899 13 H 1.087757 2.184098 3.390988 2.127572 3.692195 14 H 2.184099 1.087758 2.127572 3.390988 4.114710 15 H 3.443744 2.126763 1.088664 3.929981 4.296080 16 H 2.126765 3.443743 3.929980 1.088664 3.422181 17 O 3.102254 3.610514 4.190847 3.306365 1.404069 18 O 3.610684 3.102209 3.306335 4.191286 2.260924 19 C 3.389930 3.389904 4.050219 4.050320 2.288997 20 H 3.527151 4.084156 4.114157 2.947249 1.067166 21 H 4.084533 3.526986 2.946904 4.115016 2.245471 22 H 4.459312 4.459311 5.083203 5.083269 2.988678 23 H 2.922292 2.922367 3.878803 3.878740 3.000399 6 7 8 9 10 6 C 0.000000 7 C 3.231058 0.000000 8 C 3.538223 1.543288 0.000000 9 H 3.364439 2.179355 1.109073 0.000000 10 H 4.641584 2.174641 1.111603 1.765384 0.000000 11 H 2.871483 1.109074 2.179356 2.280550 2.877387 12 H 4.300501 1.111601 2.174638 2.877210 2.263607 13 H 4.114972 4.005044 3.500558 4.157721 4.108792 14 H 3.691839 3.500562 4.005037 4.783576 4.736578 15 H 3.421460 2.193142 3.543141 4.206295 4.206579 16 H 4.296912 3.543139 2.193141 2.499684 2.517527 17 O 2.260922 4.479439 4.057731 3.906947 5.077691 18 O 1.404071 4.057873 4.480026 4.537842 5.574001 19 C 2.288996 4.772657 4.772811 4.829517 5.833500 20 H 2.245469 3.680332 3.011790 2.359149 3.956490 21 H 1.067166 3.011939 3.681386 3.491124 4.714356 22 H 2.988673 5.792800 5.792948 5.742204 6.863545 23 H 3.000403 4.815019 4.815066 5.101176 5.794831 11 12 13 14 15 11 H 0.000000 12 H 1.765382 0.000000 13 H 4.783359 4.736825 0.000000 14 H 4.157632 4.108903 2.453481 0.000000 15 H 2.499781 2.517433 4.302486 2.490026 0.000000 16 H 4.206098 4.206772 2.490030 4.302490 5.017837 17 O 4.536771 5.573495 3.181531 3.980954 4.920567 18 O 3.906896 5.077721 3.980994 3.181296 3.535735 19 C 4.829041 5.833377 3.385622 3.385634 4.531469 20 H 3.489377 4.713326 4.074430 4.869888 4.913497 21 H 2.359118 3.956313 4.870182 4.073991 3.096326 22 H 5.741730 6.863411 4.350676 4.350728 5.469596 23 H 5.100871 5.794882 2.686303 2.686490 4.388018 16 17 18 19 20 16 H 0.000000 17 O 3.535922 0.000000 18 O 4.921060 2.334137 0.000000 19 C 4.531593 1.457928 1.457928 0.000000 20 H 3.097158 2.064255 3.321590 3.259091 0.000000 21 H 4.914539 3.321588 2.064254 3.259089 2.901203 22 H 5.469665 2.081931 2.081932 1.097459 3.892883 23 H 4.387892 2.083508 2.083506 1.097390 3.902519 21 22 23 21 H 0.000000 22 H 3.892867 0.000000 23 H 3.902530 1.867358 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7981523 0.9150800 0.8690072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5456406555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.527643942158E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-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 0.001166849 -0.000001542 0.000571055 2 6 0.001167901 0.000001838 0.000571733 3 6 0.001622811 0.000012568 0.000924007 4 6 0.001620912 -0.000012469 0.000922806 5 6 -0.002037170 0.000001088 -0.001287509 6 6 -0.002037350 -0.000000766 -0.001287574 7 6 0.001112124 0.000001579 0.000540839 8 6 0.001111594 -0.000001713 0.000540446 9 1 0.000031593 0.000006621 0.000068878 10 1 0.000091066 -0.000002534 -0.000016497 11 1 0.000031592 -0.000006628 0.000068975 12 1 0.000091112 0.000002487 -0.000016527 13 1 0.000098610 0.000000903 0.000048923 14 1 0.000098776 -0.000000872 0.000049034 15 1 0.000183768 -0.000003586 0.000112612 16 1 0.000183467 0.000003563 0.000112436 17 8 -0.001887247 0.000013569 -0.000979608 18 8 -0.001888363 -0.000013738 -0.000980409 19 6 -0.000424285 -0.000000357 0.000198177 20 1 -0.000202347 0.000001499 -0.000136539 21 1 -0.000202347 -0.000001448 -0.000136530 22 1 -0.000032572 -0.000000151 0.000163066 23 1 0.000099507 0.000000087 -0.000051793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037350 RMS 0.000708047 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 = 0.004359187 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 6.70270 # 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 0.709533 -0.731582 1.472443 2 6 0 0.709200 0.730448 1.473018 3 6 0 1.383299 1.420895 0.541020 4 6 0 1.384010 -1.420984 0.539945 5 6 0 -0.948097 -0.672021 -1.265340 6 6 0 -0.948549 0.673373 -1.264524 7 6 0 2.218379 0.772197 -0.523234 8 6 0 2.218900 -0.771062 -0.523709 9 1 0 1.889309 -1.139127 -1.516747 10 1 0 3.264180 -1.131226 -0.409012 11 1 0 1.888286 1.140651 -1.515962 12 1 0 3.263444 1.132993 -0.408584 13 1 0 0.123540 -1.227678 2.242975 14 1 0 0.123029 1.225669 2.243979 15 1 0 1.368564 2.509066 0.511372 16 1 0 1.369778 -2.509139 0.509435 17 8 0 -1.829018 -1.167273 -0.290680 18 8 0 -1.829785 1.166852 -0.289247 19 6 0 -2.418357 -0.000800 0.355622 20 1 0 -0.452074 -1.449362 -1.802491 21 1 0 -0.453068 1.451700 -1.800746 22 1 0 -3.496361 -0.001030 0.150230 23 1 0 -2.119204 -0.001348 1.411540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440218 1.341546 0.000000 4 C 1.341546 2.440216 2.841879 0.000000 5 C 3.201053 3.494590 3.616440 3.042815 0.000000 6 C 3.494871 3.200864 3.042416 3.617081 1.345395 7 C 2.919022 2.502876 1.500268 2.576153 3.558519 8 C 2.502872 2.919015 2.576150 1.500267 3.254182 9 H 3.239323 3.718422 3.323275 2.136528 2.886566 10 H 3.197781 3.679102 3.309621 2.125915 4.322897 11 H 3.718236 3.239215 2.136521 3.323105 3.375450 12 H 3.679315 3.197910 2.125930 3.309800 4.661457 13 H 1.087759 2.184053 3.390956 2.127548 3.710180 14 H 2.184054 1.087759 2.127549 3.390956 4.130842 15 H 3.443803 2.126736 1.088675 3.930184 4.317747 16 H 2.126737 3.443803 3.930183 1.088675 3.449256 17 O 3.121325 3.626917 4.208243 3.328342 1.404015 18 O 3.627084 3.121293 3.328331 4.208673 2.260881 19 C 3.400739 3.400722 4.063025 4.063114 2.289043 20 H 3.548200 4.102327 4.135094 2.976410 1.067159 21 H 4.102697 3.548042 2.976081 4.135941 2.245419 22 H 4.468948 4.468957 5.097614 5.097664 2.991274 23 H 2.922106 2.922187 3.879189 3.879118 2.997829 6 7 8 9 10 6 C 0.000000 7 C 3.254031 0.000000 8 C 3.559205 1.543258 0.000000 9 H 3.376716 2.179108 1.109156 0.000000 10 H 4.662142 2.174802 1.111523 1.765618 0.000000 11 H 2.886036 1.109157 2.179109 2.279778 2.877473 12 H 4.322588 1.111521 2.174798 2.877290 2.264219 13 H 4.131092 4.004967 3.500510 4.154671 4.111685 14 H 3.709839 3.500514 4.004960 4.780697 4.739213 15 H 3.448563 2.193014 3.543120 4.206394 4.206209 16 H 4.318559 3.543119 2.193014 2.500452 2.516138 17 O 2.260879 4.494112 4.073933 3.915353 5.094699 18 O 1.404016 4.074081 4.494700 4.544881 5.589631 19 C 2.289043 4.782179 4.782330 4.832964 5.844121 20 H 2.245417 3.701775 3.038005 2.379069 3.981650 21 H 1.067159 3.038156 3.702824 3.504250 4.735648 22 H 2.991270 5.806005 5.806148 5.751480 6.877137 23 H 2.997833 4.812105 4.812151 5.092895 5.794122 11 12 13 14 15 11 H 0.000000 12 H 1.765617 0.000000 13 H 4.780473 4.739465 0.000000 14 H 4.154577 4.111798 2.453348 0.000000 15 H 2.500550 2.516041 4.302533 2.490058 0.000000 16 H 4.206192 4.206406 2.490062 4.302536 5.018205 17 O 4.543806 5.589122 3.199303 3.995141 4.937943 18 O 3.915299 5.094738 3.995172 3.199089 3.559770 19 C 4.832485 5.844001 3.395375 3.395402 4.545817 20 H 3.502506 4.734617 4.092221 4.884716 4.933339 21 H 2.379031 3.981475 4.885000 4.091793 3.127659 22 H 5.751005 6.877008 4.357515 4.357586 5.486210 23 H 5.092584 5.794176 2.687949 2.688147 4.390559 16 17 18 19 20 16 H 0.000000 17 O 3.559927 0.000000 18 O 4.938420 2.334125 0.000000 19 C 4.545919 1.457973 1.457973 0.000000 20 H 3.128462 2.064249 3.321531 3.259149 0.000000 21 H 4.934364 3.321529 2.064247 3.259147 2.901063 22 H 5.486251 2.081960 2.081962 1.097397 3.895956 23 H 4.390421 2.083540 2.083538 1.097476 3.899495 21 22 23 21 H 0.000000 22 H 3.895942 0.000000 23 H 3.899505 1.867475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7942391 0.9070241 0.8626314 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0138376044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.531860808660E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106655 -0.000000199 0.000549612 2 6 0.001107598 0.000000453 0.000550220 3 6 0.001420408 0.000008375 0.000791910 4 6 0.001418734 -0.000008294 0.000790866 5 6 -0.001825982 0.000000934 -0.001135262 6 6 -0.001826159 -0.000000653 -0.001135327 7 6 0.001019529 0.000001010 0.000493476 8 6 0.001019151 -0.000001127 0.000493214 9 1 0.000037362 0.000005114 0.000059670 10 1 0.000083716 -0.000002098 -0.000006567 11 1 0.000037337 -0.000005127 0.000059753 12 1 0.000083746 0.000002063 -0.000006619 13 1 0.000095453 0.000000842 0.000048440 14 1 0.000095603 -0.000000816 0.000048538 15 1 0.000154073 -0.000002486 0.000092177 16 1 0.000153805 0.000002466 0.000092019 17 8 -0.001734209 0.000013795 -0.000893480 18 8 -0.001735114 -0.000013940 -0.000894092 19 6 -0.000407462 -0.000000306 0.000151415 20 1 -0.000181222 0.000001482 -0.000120333 21 1 -0.000181233 -0.000001439 -0.000120333 22 1 -0.000026782 -0.000000129 0.000143655 23 1 0.000084993 0.000000079 -0.000052952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826159 RMS 0.000639222 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 = 0.004681317 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.96052 # 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 0.717832 -0.731578 1.476583 2 6 0 0.717505 0.730446 1.477164 3 6 0 1.393582 1.420929 0.546709 4 6 0 1.394281 -1.421018 0.545627 5 6 0 -0.961438 -0.672017 -1.273629 6 6 0 -0.961892 0.673371 -1.272814 7 6 0 2.225897 0.772183 -0.519583 8 6 0 2.226416 -0.771049 -0.520059 9 1 0 1.892732 -1.138787 -1.511933 10 1 0 3.271942 -1.131497 -0.409235 11 1 0 1.891704 1.140310 -1.511142 12 1 0 3.271209 1.133262 -0.408813 13 1 0 0.132152 -1.227607 2.247398 14 1 0 0.131654 1.225600 2.248411 15 1 0 1.381596 2.509197 0.519060 16 1 0 1.382787 -2.509270 0.517109 17 8 0 -1.838599 -1.167264 -0.295653 18 8 0 -1.839370 1.166842 -0.294224 19 6 0 -2.421447 -0.000802 0.356621 20 1 0 -0.467636 -1.449289 -1.812914 21 1 0 -0.468632 1.451631 -1.811168 22 1 0 -3.501417 -0.001042 0.162192 23 1 0 -2.111383 -0.001343 1.409476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440203 1.341489 0.000000 4 C 1.341488 2.440201 2.841947 0.000000 5 C 3.222912 3.514629 3.638705 3.069220 0.000000 6 C 3.514902 3.222733 3.068838 3.639333 1.345388 7 C 2.918944 2.502795 1.500199 2.576118 3.579582 8 C 2.502791 2.918937 2.576115 1.500198 3.277208 9 H 3.236887 3.716165 3.322544 2.135804 2.901887 10 H 3.199958 3.681098 3.310128 2.126310 4.345091 11 H 3.715971 3.236773 2.135795 3.322368 3.388416 12 H 3.681316 3.200090 2.126326 3.310311 4.682120 13 H 1.087760 2.184003 3.390913 2.127535 3.728573 14 H 2.184003 1.087760 2.127535 3.390913 4.147357 15 H 3.443844 2.126720 1.088686 3.930325 4.338625 16 H 2.126721 3.443844 3.930324 1.088686 3.475289 17 O 3.141015 3.643878 4.225554 3.350172 1.403965 18 O 3.644041 3.140998 3.350180 4.225976 2.260841 19 C 3.412245 3.412237 4.075769 4.075845 2.289076 20 H 3.569486 4.120729 4.155731 3.005037 1.067155 21 H 4.121093 3.569335 3.004724 4.156566 2.245370 22 H 4.479215 4.479233 5.111836 5.111870 2.993874 23 H 2.922704 2.922790 3.879691 3.879612 2.995201 6 7 8 9 10 6 C 0.000000 7 C 3.277060 0.000000 8 C 3.580265 1.543232 0.000000 9 H 3.389686 2.178890 1.109229 0.000000 10 H 4.682806 2.174945 1.111455 1.765847 0.000000 11 H 2.901352 1.109230 2.178892 2.279097 2.877562 12 H 4.344784 1.111452 2.174941 2.877374 2.264760 13 H 4.147595 4.004886 3.500458 4.152120 4.114028 14 H 3.728247 3.500461 4.004880 4.778274 4.741351 15 H 3.474624 2.192907 3.543092 4.206421 4.205924 16 H 4.339417 3.543091 2.192906 2.501055 2.515011 17 O 2.260839 4.509071 4.090438 3.924662 5.111928 18 O 1.403966 4.090592 4.509661 4.552727 5.605454 19 C 2.289076 4.791977 4.792126 4.837213 5.854886 20 H 2.245368 3.723273 3.064213 2.399654 4.006963 21 H 1.067155 3.064364 3.724319 3.517931 4.757086 22 H 2.993871 5.819349 5.819489 5.761423 6.890781 23 H 2.995204 4.809533 4.809579 5.085404 5.793544 11 12 13 14 15 11 H 0.000000 12 H 1.765846 0.000000 13 H 4.778041 4.741608 0.000000 14 H 4.152022 4.114144 2.453207 0.000000 15 H 2.501156 2.514912 4.302554 2.490107 0.000000 16 H 4.206213 4.206128 2.490110 4.302557 5.018467 17 O 4.551645 5.604941 3.217858 4.009982 4.954773 18 O 3.924603 5.111974 4.010003 3.217666 3.583011 19 C 4.836729 5.854769 3.406017 3.406061 4.559563 20 H 3.516188 4.756053 4.110355 4.899851 4.952512 21 H 2.399609 4.006790 4.900124 4.109940 3.157808 22 H 5.760945 6.890658 4.365246 4.365337 5.502043 23 H 5.085085 5.793600 2.690591 2.690802 4.392785 16 17 18 19 20 16 H 0.000000 17 O 3.583139 0.000000 18 O 4.955235 2.334107 0.000000 19 C 4.559644 1.458015 1.458014 0.000000 20 H 3.158581 2.064256 3.321478 3.259197 0.000000 21 H 4.953520 3.321476 2.064255 3.259196 2.900921 22 H 5.502056 2.081985 2.081987 1.097333 3.899011 23 H 4.392634 2.083566 2.083565 1.097563 3.896440 21 22 23 21 H 0.000000 22 H 3.898999 0.000000 23 H 3.896449 1.867596 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7904324 0.8989882 0.8562241 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4819220473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.535654471062E-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=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039185 0.000000588 0.000522091 2 6 0.001040038 -0.000000372 0.000522639 3 6 0.001247846 0.000005684 0.000682481 4 6 0.001246361 -0.000005620 0.000681561 5 6 -0.001636407 0.000000791 -0.001002247 6 6 -0.001636575 -0.000000547 -0.001002309 7 6 0.000929656 0.000000634 0.000447189 8 6 0.000929420 -0.000000739 0.000447043 9 1 0.000040165 0.000003950 0.000051806 10 1 0.000076532 -0.000001719 0.000000034 11 1 0.000040114 -0.000003970 0.000051877 12 1 0.000076546 0.000001698 -0.000000040 13 1 0.000091032 0.000000782 0.000046952 14 1 0.000091172 -0.000000759 0.000047042 15 1 0.000130134 -0.000001659 0.000076014 16 1 0.000129896 0.000001642 0.000075872 17 8 -0.001582691 0.000013768 -0.000807797 18 8 -0.001583428 -0.000013893 -0.000808263 19 6 -0.000392861 -0.000000257 0.000108327 20 1 -0.000162244 0.000001443 -0.000106072 21 1 -0.000162259 -0.000001407 -0.000106076 22 1 -0.000022364 -0.000000109 0.000124614 23 1 0.000070733 0.000000070 -0.000052737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636575 RMS 0.000576239 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 = 0.004986309 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 7.21836 # 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 0.726466 -0.731573 1.480926 2 6 0 0.726147 0.730442 1.481511 3 6 0 1.403649 1.420950 0.552183 4 6 0 1.404336 -1.421038 0.551094 5 6 0 -0.974736 -0.672014 -1.281777 6 6 0 -0.975192 0.673370 -1.280962 7 6 0 2.233507 0.772171 -0.515914 8 6 0 2.234024 -0.771038 -0.516391 9 1 0 1.896728 -1.138486 -1.507224 10 1 0 3.279756 -1.131738 -0.408958 11 1 0 1.895693 1.140008 -1.506428 12 1 0 3.279025 1.133501 -0.408545 13 1 0 0.141232 -1.227532 2.252124 14 1 0 0.140748 1.225528 2.253146 15 1 0 1.393897 2.509292 0.526154 16 1 0 1.395064 -2.509363 0.524190 17 8 0 -1.848293 -1.167253 -0.300641 18 8 0 -1.849069 1.166830 -0.299214 19 6 0 -2.424768 -0.000804 0.357382 20 1 0 -0.483132 -1.449216 -1.823162 21 1 0 -0.484129 1.451562 -1.821416 22 1 0 -3.506542 -0.001053 0.173640 23 1 0 -2.104102 -0.001338 1.407145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440183 1.341440 0.000000 4 C 1.341439 2.440182 2.841989 0.000000 5 C 3.245022 3.534918 3.660686 3.095229 0.000000 6 C 3.535184 3.244853 3.094864 3.661302 1.345384 7 C 2.918867 2.502715 1.500137 2.576081 3.600700 8 C 2.502711 2.918861 2.576079 1.500136 3.300267 9 H 3.234831 3.714255 3.321897 2.135171 2.917830 10 H 3.201731 3.682731 3.310557 2.126639 4.367364 11 H 3.714053 3.234712 2.135162 3.321714 3.401949 12 H 3.682955 3.201868 2.126655 3.310746 4.702862 13 H 1.087760 2.183949 3.390863 2.127530 3.747325 14 H 2.183949 1.087760 2.127530 3.390863 4.164211 15 H 3.443872 2.126712 1.088697 3.930423 4.358869 16 H 2.126713 3.443872 3.930422 1.088697 3.500475 17 O 3.161200 3.661291 4.242786 3.371863 1.403920 18 O 3.661450 3.161195 3.371888 4.243199 2.260804 19 C 3.424419 3.424419 4.088533 4.088597 2.289095 20 H 3.590980 4.139339 4.176130 3.033220 1.067153 21 H 4.139696 3.590837 3.032922 4.176953 2.245324 22 H 4.490102 4.490130 5.125950 5.125969 2.996409 23 H 2.924175 2.924267 3.880487 3.880401 2.992587 6 7 8 9 10 6 C 0.000000 7 C 3.300122 0.000000 8 C 3.601381 1.543208 0.000000 9 H 3.403224 2.178698 1.109295 0.000000 10 H 4.703550 2.175073 1.111397 1.766069 0.000000 11 H 2.917287 1.109297 2.178700 2.278494 2.877655 12 H 4.367058 1.111394 2.175069 2.877459 2.265239 13 H 4.164436 4.004805 3.500406 4.149987 4.115929 14 H 3.747015 3.500409 4.004799 4.776234 4.743087 15 H 3.499837 2.192816 3.543060 4.206394 4.205710 16 H 4.359642 3.543059 2.192815 2.501522 2.514096 17 O 2.260802 4.524245 4.107170 3.934698 5.129316 18 O 1.403921 4.107328 4.524837 4.561224 5.621415 19 C 2.289094 4.802047 4.802195 4.842148 5.865823 20 H 2.245323 3.744807 3.090390 2.420765 4.032380 21 H 1.067153 3.090542 3.745850 3.532074 4.778630 22 H 2.996406 5.832797 5.832934 5.771861 6.904470 23 H 2.992590 4.807423 4.807470 5.078709 5.793269 11 12 13 14 15 11 H 0.000000 12 H 1.766068 0.000000 13 H 4.775991 4.743352 0.000000 14 H 4.149885 4.116048 2.453060 0.000000 15 H 2.501625 2.513995 4.302557 2.490167 0.000000 16 H 4.206179 4.205920 2.490170 4.302559 5.018656 17 O 4.560132 5.620899 3.237044 4.025358 4.971153 18 O 3.934632 5.129368 4.025369 3.236875 3.605588 19 C 4.841655 5.865709 3.417494 3.417555 4.572883 20 H 3.530327 4.777593 4.128793 4.915259 4.971147 21 H 2.420710 4.032208 4.915522 4.128392 3.186983 22 H 5.771377 6.904352 4.373855 4.373965 5.517282 23 H 5.078380 5.793328 2.694265 2.694488 4.394929 16 17 18 19 20 16 H 0.000000 17 O 3.605686 0.000000 18 O 4.971599 2.334083 0.000000 19 C 4.572943 1.458053 1.458053 0.000000 20 H 3.187726 2.064277 3.321430 3.259236 0.000000 21 H 4.972139 3.321429 2.064275 3.259234 2.900779 22 H 5.517268 2.082007 2.082008 1.097268 3.901974 23 H 4.394766 2.083586 2.083584 1.097647 3.893428 21 22 23 21 H 0.000000 22 H 3.901963 0.000000 23 H 3.893436 1.867719 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7867277 0.8909836 0.8497960 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9504178067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.539064084467E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966960 0.000000978 0.000490017 2 6 0.000967744 -0.000000797 0.000490521 3 6 0.001100255 0.000003951 0.000591686 4 6 0.001098933 -0.000003900 0.000590874 5 6 -0.001465731 0.000000659 -0.000885494 6 6 -0.001465886 -0.000000445 -0.000885549 7 6 0.000843300 0.000000420 0.000402640 8 6 0.000843199 -0.000000510 0.000402601 9 1 0.000040713 0.000003067 0.000045122 10 1 0.000069556 -0.000001397 0.000004070 11 1 0.000040639 -0.000003096 0.000045182 12 1 0.000069553 0.000001388 0.000003975 13 1 0.000085698 0.000000720 0.000044699 14 1 0.000085830 -0.000000701 0.000044784 15 1 0.000110885 -0.000001090 0.000063320 16 1 0.000110671 0.000001076 0.000063192 17 8 -0.001435069 0.000013426 -0.000724623 18 8 -0.001435669 -0.000013534 -0.000724977 19 6 -0.000379224 -0.000000216 0.000069837 20 1 -0.000145207 0.000001394 -0.000093514 21 1 -0.000145226 -0.000001361 -0.000093520 22 1 -0.000019148 -0.000000093 0.000106470 23 1 0.000057224 0.000000062 -0.000051313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465886 RMS 0.000518464 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 = 0.005239630 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 7.47620 # 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 0.735384 -0.731567 1.485439 2 6 0 0.735072 0.730438 1.486028 3 6 0 1.413554 1.420962 0.557489 4 6 0 1.414230 -1.421050 0.556392 5 6 0 -0.988001 -0.672012 -1.289802 6 6 0 -0.988458 0.673370 -1.288987 7 6 0 2.241182 0.772160 -0.512245 8 6 0 2.241698 -0.771028 -0.512722 9 1 0 1.901163 -1.138220 -1.502609 10 1 0 3.287606 -1.131952 -0.408311 11 1 0 1.900118 1.139738 -1.501808 12 1 0 3.286876 1.133715 -0.407909 13 1 0 0.150704 -1.227455 2.257102 14 1 0 0.150234 1.225453 2.258133 15 1 0 1.405629 2.509360 0.532781 16 1 0 1.406773 -2.509432 0.530803 17 8 0 -1.858058 -1.167239 -0.305613 18 8 0 -1.858837 1.166816 -0.304188 19 6 0 -2.428342 -0.000806 0.357889 20 1 0 -0.498574 -1.449144 -1.833258 21 1 0 -0.499573 1.451493 -1.831513 22 1 0 -3.511752 -0.001064 0.184455 23 1 0 -2.097482 -0.001333 1.404570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440161 1.341397 0.000000 4 C 1.341397 2.440160 2.842013 0.000000 5 C 3.267348 3.555429 3.682457 3.120930 0.000000 6 C 3.555688 3.267189 3.120582 3.683060 1.345382 7 C 2.918794 2.502639 1.500081 2.576044 3.621857 8 C 2.502636 2.918788 2.576042 1.500080 3.323344 9 H 3.233084 3.712627 3.321322 2.134615 2.934264 10 H 3.203191 3.684080 3.310923 2.126915 4.389691 11 H 3.712415 3.232959 2.134604 3.321131 3.415935 12 H 3.684312 3.203332 2.126932 3.311119 4.723660 13 H 1.087759 2.183892 3.390809 2.127531 3.766389 14 H 2.183892 1.087760 2.127532 3.390809 4.181362 15 H 3.443892 2.126709 1.088707 3.930491 4.378630 16 H 2.126710 3.443892 3.930490 1.088708 3.525004 17 O 3.181763 3.679059 4.259950 3.393426 1.403879 18 O 3.679213 3.181771 3.393468 4.260354 2.260769 19 C 3.437229 3.437238 4.101394 4.101445 2.289101 20 H 3.612661 4.158139 4.196357 3.061051 1.067154 21 H 4.158490 3.612526 3.060771 4.197170 2.245281 22 H 4.501596 4.501634 5.140035 5.140039 2.998821 23 H 2.926587 2.926685 3.881732 3.881639 2.990049 6 7 8 9 10 6 C 0.000000 7 C 3.323200 0.000000 8 C 3.622538 1.543187 0.000000 9 H 3.417221 2.178528 1.109356 0.000000 10 H 4.724352 2.175189 1.111346 1.766282 0.000000 11 H 2.933711 1.109357 2.178530 2.277958 2.877748 12 H 4.389384 1.111344 2.175185 2.877544 2.265667 13 H 4.181575 4.004727 3.500358 4.148191 4.117487 14 H 3.766096 3.500361 4.004722 4.774503 4.744511 15 H 3.524394 2.192737 3.543026 4.206329 4.205549 16 H 4.379383 3.543025 2.192736 2.501880 2.513348 17 O 2.260768 4.539573 4.124061 3.945298 5.146809 18 O 1.403880 4.124221 4.540167 4.570230 5.637469 19 C 2.289101 4.812386 4.812534 4.847656 5.876956 20 H 2.245280 3.766368 3.116528 2.442281 4.057862 21 H 1.067154 3.116680 3.767410 3.546593 4.800252 22 H 2.998818 5.846325 5.846460 5.782643 6.918205 23 H 2.990052 4.805879 4.805926 5.072805 5.793445 11 12 13 14 15 11 H 0.000000 12 H 1.766281 0.000000 13 H 4.774249 4.744785 0.000000 14 H 4.148083 4.117611 2.452908 0.000000 15 H 2.501987 2.513243 4.302546 2.490235 0.000000 16 H 4.206107 4.205768 2.490238 4.302549 5.018793 17 O 4.569125 5.636949 3.256724 4.041163 4.987177 18 O 3.945221 5.146865 4.041162 3.256577 3.627628 19 C 4.847151 5.876844 3.429745 3.429824 4.585941 20 H 3.544840 4.799210 4.147499 4.930913 4.989377 21 H 2.442214 4.057687 4.931165 4.147112 3.215394 22 H 5.782149 6.918090 4.383319 4.383449 5.532106 23 H 5.072463 5.793507 2.698985 2.699222 4.397202 16 17 18 19 20 16 H 0.000000 17 O 3.627698 0.000000 18 O 4.987606 2.334055 0.000000 19 C 4.585980 1.458089 1.458089 0.000000 20 H 3.216106 2.064308 3.321388 3.259265 0.000000 21 H 4.990352 3.321387 2.064306 3.259264 2.900638 22 H 5.532067 2.082027 2.082029 1.097205 3.904785 23 H 4.397025 2.083599 2.083597 1.097729 3.890526 21 22 23 21 H 0.000000 22 H 3.904775 0.000000 23 H 3.890533 1.867844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831205 0.8830191 0.8433558 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4197289846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.542123915454E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892294 0.000001112 0.000454969 2 6 0.000893027 -0.000000961 0.000455444 3 6 0.000973148 0.000002827 0.000515837 4 6 0.000971965 -0.000002785 0.000515114 5 6 -0.001311604 0.000000532 -0.000782516 6 6 -0.001311746 -0.000000344 -0.000782566 7 6 0.000761169 0.000000325 0.000360394 8 6 0.000761192 -0.000000403 0.000360452 9 1 0.000039664 0.000002405 0.000039438 10 1 0.000062853 -0.000001123 0.000006237 11 1 0.000039566 -0.000002444 0.000039491 12 1 0.000062835 0.000001126 0.000006122 13 1 0.000079770 0.000000658 0.000041910 14 1 0.000079895 -0.000000642 0.000041991 15 1 0.000095340 -0.000000726 0.000053347 16 1 0.000095145 0.000000713 0.000053229 17 8 -0.001293345 0.000012780 -0.000645547 18 8 -0.001293836 -0.000012875 -0.000645815 19 6 -0.000365468 -0.000000180 0.000036600 20 1 -0.000129900 0.000001340 -0.000082427 21 1 -0.000129920 -0.000001312 -0.000082435 22 1 -0.000016899 -0.000000078 0.000089643 23 1 0.000044855 0.000000055 -0.000048912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311746 RMS 0.000465410 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 = 0.005425315 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 7.73404 # 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 0.744539 -0.731560 1.490090 2 6 0 0.744235 0.730432 1.490685 3 6 0 1.423346 1.420968 0.562667 4 6 0 1.424010 -1.421056 0.561563 5 6 0 -1.001242 -0.672011 -1.297721 6 6 0 -1.001700 0.673371 -1.296907 7 6 0 2.248900 0.772150 -0.508588 8 6 0 2.249418 -0.771019 -0.509064 9 1 0 1.905920 -1.137982 -1.498074 10 1 0 3.295481 -1.132143 -0.407406 11 1 0 1.904860 1.139495 -1.497270 12 1 0 3.294750 1.133909 -0.407020 13 1 0 0.160497 -1.227376 2.262282 14 1 0 0.160043 1.225376 2.263324 15 1 0 1.416938 2.509411 0.539053 16 1 0 1.418059 -2.509482 0.537060 17 8 0 -1.867855 -1.167223 -0.310545 18 8 0 -1.868639 1.166800 -0.309122 19 6 0 -2.432185 -0.000808 0.358132 20 1 0 -0.513978 -1.449073 -1.843223 21 1 0 -0.514979 1.451426 -1.841478 22 1 0 -3.517066 -0.001074 0.194550 23 1 0 -2.091611 -0.001329 1.401774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461993 0.000000 3 C 2.440138 1.341361 0.000000 4 C 1.341361 2.440136 2.842025 0.000000 5 C 3.289862 3.576135 3.704084 3.146403 0.000000 6 C 3.576386 3.289713 3.146072 3.704673 1.345382 7 C 2.918726 2.502569 1.500031 2.576009 3.643042 8 C 2.502566 2.918720 2.576007 1.500030 3.346426 9 H 3.231581 3.711222 3.320807 2.134122 2.951078 10 H 3.204413 3.685213 3.311240 2.127152 4.412053 11 H 3.710999 3.231448 2.134109 3.320608 3.430277 12 H 3.685455 3.204560 2.127169 3.311445 4.744496 13 H 1.087758 2.183832 3.390753 2.127539 3.785722 14 H 2.183833 1.087759 2.127539 3.390753 4.198774 15 H 3.443906 2.126711 1.088718 3.930538 4.398043 16 H 2.126712 3.443906 3.930538 1.088718 3.549047 17 O 3.202608 3.697099 4.277060 3.414876 1.403841 18 O 3.697247 3.202629 3.414936 4.277456 2.260736 19 C 3.450638 3.450656 4.114414 4.114453 2.289096 20 H 3.634511 4.177115 4.216476 3.088621 1.067157 21 H 4.177459 3.634387 3.088357 4.217279 2.245242 22 H 4.513681 4.513729 5.154162 5.154152 3.001067 23 H 2.929981 2.930086 3.883549 3.883449 2.987640 6 7 8 9 10 6 C 0.000000 7 C 3.346282 0.000000 8 C 3.643724 1.543169 0.000000 9 H 3.431577 2.178376 1.109412 0.000000 10 H 4.745193 2.175294 1.111302 1.766486 0.000000 11 H 2.950509 1.109413 2.178379 2.277478 2.877842 12 H 4.411743 1.111300 2.175289 2.877627 2.266052 13 H 4.198973 4.004654 3.500316 4.146658 4.118789 14 H 3.785446 3.500319 4.004649 4.773014 4.745699 15 H 3.548465 2.192667 3.542992 4.206242 4.205428 16 H 4.398775 3.542991 2.192667 2.502158 2.512725 17 O 2.260735 4.555004 4.141054 3.956319 5.164364 18 O 1.403843 4.141215 4.555602 4.579620 5.653577 19 C 2.289096 4.822989 4.823138 4.853640 5.888304 20 H 2.245240 3.787952 3.142625 2.464105 4.083380 21 H 1.067157 3.142776 3.788995 3.561421 4.821930 22 H 3.001064 5.859918 5.860053 5.793644 6.931988 23 H 2.987642 4.804975 4.805024 5.067678 5.794189 11 12 13 14 15 11 H 0.000000 12 H 1.766485 0.000000 13 H 4.772747 4.745986 0.000000 14 H 4.146544 4.118918 2.452752 0.000000 15 H 2.502268 2.512615 4.302527 2.490309 0.000000 16 H 4.206009 4.205657 2.490311 4.302529 5.018894 17 O 4.578498 5.653053 3.276778 4.057303 5.002932 18 O 3.956227 5.164421 4.057289 3.276654 3.649250 19 C 4.853119 5.888193 3.442711 3.442809 4.598878 20 H 3.559655 4.820880 4.166442 4.946788 5.007322 21 H 2.464022 4.083200 4.947030 4.166072 3.243234 22 H 5.793136 6.931876 4.393610 4.393761 5.546676 23 H 5.067318 5.794255 2.704747 2.704999 4.399775 16 17 18 19 20 16 H 0.000000 17 O 3.649291 0.000000 18 O 5.003344 2.334023 0.000000 19 C 4.598895 1.458122 1.458122 0.000000 20 H 3.243914 2.064347 3.321350 3.259287 0.000000 21 H 5.008281 3.321348 2.064345 3.259286 2.900500 22 H 5.546610 2.082047 2.082048 1.097145 3.907398 23 H 4.399585 2.083606 2.083604 1.097807 3.887788 21 22 23 21 H 0.000000 22 H 3.907389 0.000000 23 H 3.887795 1.867970 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7796070 0.8751017 0.8369105 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8901803207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.544864478646E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817187 0.000001091 0.000418392 2 6 0.000817874 -0.000000967 0.000418842 3 6 0.000862598 0.000002084 0.000451744 4 6 0.000861524 -0.000002052 0.000451092 5 6 -0.001172036 0.000000412 -0.000691252 6 6 -0.001172163 -0.000000244 -0.000691291 7 6 0.000683836 0.000000304 0.000320885 8 6 0.000683981 -0.000000370 0.000321034 9 1 0.000037577 0.000001912 0.000034579 10 1 0.000056483 -0.000000894 0.000007133 11 1 0.000037456 -0.000001961 0.000034627 12 1 0.000056450 0.000000909 0.000006996 13 1 0.000073523 0.000000595 0.000038794 14 1 0.000073646 -0.000000582 0.000038872 15 1 0.000082640 -0.000000505 0.000045438 16 1 0.000082461 0.000000494 0.000045329 17 8 -0.001159088 0.000011897 -0.000571689 18 8 -0.001159495 -0.000011978 -0.000571897 19 6 -0.000350741 -0.000000151 0.000008942 20 1 -0.000116115 0.000001288 -0.000072603 21 1 -0.000116135 -0.000001264 -0.000072611 22 1 -0.000015360 -0.000000064 0.000074441 23 1 0.000033896 0.000000047 -0.000045797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172163 RMS 0.000416697 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 = 0.005540799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 7.99188 # 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 0.753890 -0.731553 1.494855 2 6 0 0.753594 0.730427 1.495455 3 6 0 1.433065 1.420971 0.567751 4 6 0 1.433716 -1.421058 0.566639 5 6 0 -1.014468 -0.672011 -1.305550 6 6 0 -1.014927 0.673373 -1.304737 7 6 0 2.256645 0.772141 -0.504952 8 6 0 2.257165 -0.771011 -0.505426 9 1 0 1.910907 -1.137769 -1.493609 10 1 0 3.303370 -1.132316 -0.406332 11 1 0 1.909826 1.139275 -1.492800 12 1 0 3.302636 1.134086 -0.405968 13 1 0 0.170554 -1.227295 2.267625 14 1 0 0.170117 1.225298 2.268678 15 1 0 1.427945 2.509450 0.545062 16 1 0 1.429041 -2.509520 0.543054 17 8 0 -1.877659 -1.167207 -0.315421 18 8 0 -1.878445 1.166782 -0.314000 19 6 0 -2.436305 -0.000810 0.358110 20 1 0 -0.529359 -1.449005 -1.853078 21 1 0 -0.530364 1.451361 -1.851333 22 1 0 -3.522498 -0.001083 0.203873 23 1 0 -2.086544 -0.001324 1.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341330 0.000000 4 C 1.341330 2.440113 2.842029 0.000000 5 C 3.312538 3.597013 3.725620 3.171714 0.000000 6 C 3.597256 3.312401 3.171400 3.726197 1.345384 7 C 2.918664 2.502505 1.499986 2.575975 3.664248 8 C 2.502503 2.918659 2.575973 1.499985 3.369508 9 H 3.230265 3.709991 3.320344 2.133679 2.968183 10 H 3.205460 3.686186 3.311519 2.127358 4.434433 11 H 3.709754 3.230124 2.133665 3.320133 3.444897 12 H 3.686441 3.205615 2.127376 3.311735 4.765356 13 H 1.087757 2.183772 3.390696 2.127552 3.805286 14 H 2.183772 1.087758 2.127552 3.390696 4.216412 15 H 3.443916 2.126715 1.088727 3.930571 4.417221 16 H 2.126716 3.443916 3.930571 1.088728 3.572746 17 O 3.223654 3.715343 4.294129 3.436230 1.403807 18 O 3.715485 3.223688 3.436305 4.294515 2.260706 19 C 3.464610 3.464638 4.127642 4.127669 2.289083 20 H 3.656517 4.196256 4.236541 3.116003 1.067162 21 H 4.196594 3.656404 3.115758 4.237334 2.245205 22 H 4.526336 4.526395 5.168389 5.168364 3.003118 23 H 2.934371 2.934483 3.886025 3.885916 2.985398 6 7 8 9 10 6 C 0.000000 7 C 3.369361 0.000000 8 C 3.664933 1.543153 0.000000 9 H 3.446217 2.178241 1.109464 0.000000 10 H 4.766061 2.175389 1.111263 1.766679 0.000000 11 H 2.967594 1.109466 2.178244 2.277045 2.877934 12 H 4.434117 1.111260 2.175384 2.877707 2.266403 13 H 4.216596 4.004586 3.500280 4.145325 4.119904 14 H 3.805029 3.500282 4.004582 4.771712 4.746715 15 H 3.572193 2.192605 3.542959 4.206142 4.205334 16 H 4.417932 3.542957 2.192604 2.502377 2.512197 17 O 2.260705 4.570499 4.158106 3.967647 5.181944 18 O 1.403808 4.158266 4.571101 4.589294 5.669708 19 C 2.289082 4.833851 4.834001 4.860019 5.899877 20 H 2.245204 3.809560 3.168684 2.486158 4.108914 21 H 1.067162 3.168832 3.810607 3.576502 4.843649 22 H 3.003116 5.873568 5.873704 5.804772 6.945827 23 H 2.985400 4.804764 4.804816 5.063306 5.795582 11 12 13 14 15 11 H 0.000000 12 H 1.766678 0.000000 13 H 4.771428 4.747016 0.000000 14 H 4.145203 4.120040 2.452593 0.000000 15 H 2.502493 2.512081 4.302501 2.490387 0.000000 16 H 4.205897 4.205576 2.490389 4.302503 5.018970 17 O 4.588150 5.669180 3.297107 4.073700 5.018491 18 O 3.967534 5.182001 4.073671 3.297007 3.670553 19 C 4.859478 5.899767 3.456332 3.456450 4.611809 20 H 3.574719 4.842590 4.185597 4.962865 5.025084 21 H 2.486055 4.108727 4.963095 4.185245 3.270663 22 H 5.804245 6.945716 4.404690 4.404864 5.561121 23 H 5.062926 5.795650 2.711527 2.711795 4.402779 16 17 18 19 20 16 H 0.000000 17 O 3.670565 0.000000 18 O 5.018886 2.333990 0.000000 19 C 4.611804 1.458153 1.458153 0.000000 20 H 3.271310 2.064391 3.321315 3.259304 0.000000 21 H 5.026027 3.321314 2.064389 3.259303 2.900367 22 H 5.561029 2.082068 2.082069 1.097088 3.909783 23 H 4.402575 2.083607 2.083606 1.097880 3.885257 21 22 23 21 H 0.000000 22 H 3.909774 0.000000 23 H 3.885263 1.868095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761839 0.8672367 0.8304665 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3620534675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.547313350248E-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=1.04D-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=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743256 0.000000991 0.000381503 2 6 0.000743918 -0.000000890 0.000381940 3 6 0.000765335 0.000001581 0.000396784 4 6 0.000764353 -0.000001559 0.000396188 5 6 -0.001045349 0.000000302 -0.000610010 6 6 -0.001045464 -0.000000152 -0.000610046 7 6 0.000611694 0.000000331 0.000284395 8 6 0.000611956 -0.000000385 0.000284630 9 1 0.000034903 0.000001543 0.000030394 10 1 0.000050498 -0.000000700 0.000007234 11 1 0.000034757 -0.000001602 0.000030438 12 1 0.000050448 0.000000727 0.000007075 13 1 0.000067184 0.000000531 0.000035520 14 1 0.000067305 -0.000000521 0.000035597 15 1 0.000072082 -0.000000378 0.000039056 16 1 0.000071915 0.000000368 0.000038953 17 8 -0.001033424 0.000010862 -0.000503737 18 8 -0.001033768 -0.000010931 -0.000503897 19 6 -0.000334471 -0.000000123 -0.000013095 20 1 -0.000103663 0.000001241 -0.000063861 21 1 -0.000103683 -0.000001221 -0.000063868 22 1 -0.000014274 -0.000000053 0.000061042 23 1 0.000024492 0.000000040 -0.000042237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045464 RMS 0.000372015 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 = 0.005596416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 8.24973 # 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 0.763404 -0.731546 1.499710 2 6 0 0.763116 0.730421 1.500316 3 6 0 1.442739 1.420970 0.572767 4 6 0 1.443378 -1.421058 0.571647 5 6 0 -1.027685 -0.672011 -1.313302 6 6 0 -1.028146 0.673375 -1.312489 7 6 0 2.264405 0.772134 -0.501344 8 6 0 2.264930 -0.771004 -0.501814 9 1 0 1.916055 -1.137576 -1.489200 10 1 0 3.311268 -1.132474 -0.405155 11 1 0 1.914947 1.139074 -1.488389 12 1 0 3.310529 1.134250 -0.404818 13 1 0 0.180824 -1.227214 2.273096 14 1 0 0.180406 1.225218 2.274162 15 1 0 1.438741 2.509479 0.550880 16 1 0 1.439811 -2.509550 0.548855 17 8 0 -1.887446 -1.167190 -0.320230 18 8 0 -1.888236 1.166765 -0.318810 19 6 0 -2.440703 -0.000811 0.357830 20 1 0 -0.544730 -1.448939 -1.862837 21 1 0 -0.545738 1.451299 -1.861094 22 1 0 -3.528058 -0.001092 0.212407 23 1 0 -2.082301 -0.001320 1.395633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440092 1.341302 0.000000 4 C 1.341302 2.440091 2.842028 0.000000 5 C 3.335354 3.618043 3.747109 3.196913 0.000000 6 C 3.618276 3.335228 3.196617 3.747673 1.345387 7 C 2.918608 2.502449 1.499946 2.575943 3.685470 8 C 2.502446 2.918604 2.575941 1.499945 3.392584 9 H 3.229094 3.708893 3.319924 2.133278 2.985514 10 H 3.206379 3.687041 3.311768 2.127542 4.456823 11 H 3.708640 3.228943 2.133263 3.319698 3.459736 12 H 3.687312 3.206544 2.127562 3.311998 4.786233 13 H 1.087755 2.183710 3.390638 2.127568 3.825048 14 H 2.183710 1.087756 2.127568 3.390638 4.234249 15 H 3.443923 2.126722 1.088737 3.930594 4.436250 16 H 2.126723 3.443923 3.930594 1.088737 3.596209 17 O 3.244838 3.733738 4.311166 3.457497 1.403774 18 O 3.733872 3.244886 3.457590 4.311542 2.260677 19 C 3.479104 3.479142 4.141109 4.141123 2.289063 20 H 3.678668 4.215551 4.256592 3.143257 1.067169 21 H 4.215884 3.678565 3.143030 4.257375 2.245172 22 H 4.539533 4.539604 5.182755 5.182715 3.004961 23 H 2.939745 2.939865 3.889206 3.889090 2.983349 6 7 8 9 10 6 C 0.000000 7 C 3.392434 0.000000 8 C 3.686160 1.543138 0.000000 9 H 3.461083 2.178119 1.109513 0.000000 10 H 4.786947 2.175478 1.111227 1.766861 0.000000 11 H 2.984898 1.109516 2.178122 2.276650 2.878026 12 H 4.456498 1.111224 2.175472 2.877783 2.266724 13 H 4.234415 4.004524 3.500250 4.144144 4.120884 14 H 3.824813 3.500252 4.004520 4.770552 4.747604 15 H 3.595685 2.192548 3.542926 4.206040 4.205257 16 H 4.436940 3.542925 2.192548 2.502556 2.511737 17 O 2.260676 4.586028 4.175184 3.979194 5.199523 18 O 1.403776 4.175342 4.586636 4.599177 5.685842 19 C 2.289063 4.844963 4.845117 4.866733 5.911681 20 H 2.245171 3.831197 3.194710 2.508389 4.134454 21 H 1.067169 3.194854 3.832249 3.591797 4.865402 22 H 3.004959 5.887270 5.887409 5.815963 6.959726 23 H 2.983351 4.805269 4.805324 5.059663 5.797666 11 12 13 14 15 11 H 0.000000 12 H 1.766861 0.000000 13 H 4.770248 4.747924 0.000000 14 H 4.144013 4.121028 2.452433 0.000000 15 H 2.502679 2.511614 4.302471 2.490468 0.000000 16 H 4.205778 4.205515 2.490470 4.302473 5.019030 17 O 4.598004 5.685308 3.317632 4.090293 5.033910 18 O 3.979056 5.199578 4.090247 3.317560 3.691615 19 C 4.866164 5.911570 3.470549 3.470690 4.624814 20 H 3.589991 4.864330 4.204941 4.979126 5.042743 21 H 2.508260 4.134254 4.979342 4.204609 3.297806 22 H 5.815410 6.959615 4.416517 4.416716 5.575538 23 H 5.059257 5.797737 2.719281 2.719568 4.406297 16 17 18 19 20 16 H 0.000000 17 O 3.691596 0.000000 18 O 5.034286 2.333956 0.000000 19 C 4.624787 1.458183 1.458182 0.000000 20 H 3.298419 2.064438 3.321285 3.259317 0.000000 21 H 5.043668 3.321284 2.064437 3.259316 2.900238 22 H 5.575418 2.082089 2.082090 1.097037 3.911924 23 H 4.406078 2.083604 2.083603 1.097947 3.882957 21 22 23 21 H 0.000000 22 H 3.911916 0.000000 23 H 3.882963 1.868218 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728480 0.8594292 0.8240293 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8356108623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000412 0.000000 0.000232 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549495710069E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671737 0.000000857 0.000345249 2 6 0.000672385 -0.000000778 0.000345680 3 6 0.000678787 0.000001232 0.000348924 4 6 0.000677876 -0.000001215 0.000348371 5 6 -0.000930163 0.000000197 -0.000537422 6 6 -0.000930267 -0.000000064 -0.000537462 7 6 0.000544945 0.000000381 0.000251052 8 6 0.000545322 -0.000000425 0.000251372 9 1 0.000031978 0.000001261 0.000026753 10 1 0.000044928 -0.000000536 0.000006897 11 1 0.000031806 -0.000001333 0.000026795 12 1 0.000044862 0.000000574 0.000006715 13 1 0.000060929 0.000000469 0.000032222 14 1 0.000061049 -0.000000462 0.000032299 15 1 0.000063116 -0.000000307 0.000033786 16 1 0.000062958 0.000000295 0.000033687 17 8 -0.000917018 0.000009776 -0.000441985 18 8 -0.000917315 -0.000009826 -0.000442108 19 6 -0.000316384 -0.000000107 -0.000029748 20 1 -0.000092385 0.000001202 -0.000056051 21 1 -0.000092406 -0.000001184 -0.000056059 22 1 -0.000013420 -0.000000044 0.000049505 23 1 0.000016681 0.000000035 -0.000038472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930267 RMS 0.000331088 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 = 0.005610243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 8.50758 # 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 0.773052 -0.731540 1.504638 2 6 0 0.772775 0.730416 1.505250 3 6 0 1.452389 1.420968 0.577731 4 6 0 1.453015 -1.421055 0.576603 5 6 0 -1.040900 -0.672013 -1.320986 6 6 0 -1.041362 0.673379 -1.320174 7 6 0 2.272173 0.772127 -0.497763 8 6 0 2.272705 -0.770999 -0.498228 9 1 0 1.921319 -1.137402 -1.484839 10 1 0 3.319170 -1.132618 -0.403916 11 1 0 1.920177 1.138887 -1.484027 12 1 0 3.318422 1.134403 -0.403614 13 1 0 0.191267 -1.227133 2.278666 14 1 0 0.190872 1.225138 2.279747 15 1 0 1.449390 2.509503 0.556557 16 1 0 1.450433 -2.509573 0.554514 17 8 0 -1.897204 -1.167174 -0.324967 18 8 0 -1.897998 1.166748 -0.323549 19 6 0 -2.445369 -0.000813 0.357305 20 1 0 -0.560101 -1.448875 -1.872516 21 1 0 -0.561112 1.451239 -1.870774 22 1 0 -3.533754 -0.001100 0.220165 23 1 0 -2.078871 -0.001316 1.392343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440070 1.341279 0.000000 4 C 1.341278 2.440069 2.842023 0.000000 5 C 3.358290 3.639207 3.768578 3.222036 0.000000 6 C 3.639430 3.358178 3.221759 3.769129 1.345392 7 C 2.918559 2.502399 1.499910 2.575914 3.706708 8 C 2.502396 2.918554 2.575912 1.499909 3.415656 9 H 3.228036 3.707901 3.319541 2.132912 3.003028 10 H 3.207203 3.687809 3.311993 2.127710 4.479216 11 H 3.707628 3.227871 2.132895 3.319298 3.474754 12 H 3.688099 3.207380 2.127731 3.312241 4.807120 13 H 1.087753 2.183648 3.390581 2.127588 3.844982 14 H 2.183648 1.087753 2.127588 3.390581 4.252260 15 H 3.443929 2.126729 1.088745 3.930610 4.455193 16 H 2.126730 3.443929 3.930610 1.088745 3.619512 17 O 3.266114 3.752243 4.328177 3.478686 1.403743 18 O 3.752369 3.266177 3.478796 4.328543 2.260650 19 C 3.494077 3.494127 4.154824 4.154826 2.289040 20 H 3.700950 4.234993 4.276660 3.170424 1.067178 21 H 4.235318 3.700861 3.170218 4.277433 2.245142 22 H 4.553240 4.553323 5.197283 5.197228 3.006591 23 H 2.946066 2.946194 3.893107 3.892982 2.981505 6 7 8 9 10 6 C 0.000000 7 C 3.415498 0.000000 8 C 3.707406 1.543125 0.000000 9 H 3.476137 2.178008 1.109561 0.000000 10 H 4.807847 2.175559 1.111194 1.767032 0.000000 11 H 3.002376 1.109563 2.178012 2.276289 2.878116 12 H 4.478878 1.111191 2.175554 2.877854 2.267021 13 H 4.252407 4.004468 3.500226 4.143079 4.121765 14 H 3.844771 3.500228 4.004464 4.769503 4.748400 15 H 3.619021 2.192496 3.542895 4.205940 4.205190 16 H 4.455859 3.542894 2.192496 2.502709 2.511329 17 O 2.260649 4.601571 4.192269 3.990904 5.217086 18 O 1.403745 4.192422 4.602188 4.609218 5.701963 19 C 2.289040 4.856314 4.856474 4.873736 5.923711 20 H 2.245141 3.852865 3.220710 2.530762 4.159993 21 H 1.067178 3.220847 3.853925 3.607281 4.887185 22 H 3.006589 5.901025 5.901169 5.827182 6.973691 23 H 2.981507 4.806486 4.806546 5.056718 5.800451 11 12 13 14 15 11 H 0.000000 12 H 1.767032 0.000000 13 H 4.769175 4.748744 0.000000 14 H 4.142937 4.121920 2.452272 0.000000 15 H 2.502840 2.511197 4.302438 2.490550 0.000000 16 H 4.205659 4.205468 2.490552 4.302440 5.019076 17 O 4.608008 5.701421 3.338295 4.107037 5.049230 18 O 3.990732 5.217135 4.106971 3.338252 3.712489 19 C 4.873131 5.923597 3.485304 3.485470 4.637945 20 H 3.605442 4.886097 4.224456 4.995557 5.060356 21 H 2.530599 4.159775 4.995758 4.224147 3.324751 22 H 5.826594 6.973578 4.429037 4.429263 5.589992 23 H 5.056278 5.800525 2.727952 2.728261 4.410371 16 17 18 19 20 16 H 0.000000 17 O 3.712438 0.000000 18 O 5.049586 2.333923 0.000000 19 C 4.637892 1.458210 1.458210 0.000000 20 H 3.325327 2.064488 3.321258 3.259328 0.000000 21 H 5.061262 3.321257 2.064486 3.259327 2.900115 22 H 5.589843 2.082112 2.082113 1.096991 3.913818 23 H 4.410135 2.083598 2.083596 1.098010 3.880901 21 22 23 21 H 0.000000 22 H 3.913811 0.000000 23 H 3.880907 1.868338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695968 0.8516832 0.8176043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3111062926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.551434690487E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603478 0.000000713 0.000310295 2 6 0.000604119 -0.000000652 0.000310729 3 6 0.000601041 0.000000978 0.000306667 4 6 0.000600178 -0.000000971 0.000306145 5 6 -0.000825330 0.000000115 -0.000472397 6 6 -0.000825433 0.000000010 -0.000472431 7 6 0.000483606 0.000000437 0.000220852 8 6 0.000484107 -0.000000470 0.000221260 9 1 0.000029030 0.000001042 0.000023556 10 1 0.000039792 -0.000000396 0.000006366 11 1 0.000028831 -0.000001128 0.000023598 12 1 0.000039705 0.000000447 0.000006158 13 1 0.000054874 0.000000405 0.000028991 14 1 0.000054999 -0.000000400 0.000029070 15 1 0.000055344 -0.000000267 0.000029321 16 1 0.000055191 0.000000255 0.000029225 17 8 -0.000810125 0.000008709 -0.000386396 18 8 -0.000810389 -0.000008755 -0.000386500 19 6 -0.000296477 -0.000000082 -0.000041475 20 1 -0.000082149 0.000001168 -0.000049053 21 1 -0.000082169 -0.000001153 -0.000049061 22 1 -0.000012625 -0.000000036 0.000039784 23 1 0.000010402 0.000000029 -0.000034704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825433 RMS 0.000293664 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 = 0.005606421 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 8.76543 # 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 0.782813 -0.731533 1.509621 2 6 0 0.782546 0.730410 1.510241 3 6 0 1.462026 1.420964 0.582656 4 6 0 1.462637 -1.421051 0.581518 5 6 0 -1.054115 -0.672014 -1.328610 6 6 0 -1.054579 0.673382 -1.327798 7 6 0 2.279947 0.772120 -0.494211 8 6 0 2.280488 -0.770993 -0.494668 9 1 0 1.926678 -1.137245 -1.480520 10 1 0 3.327075 -1.132749 -0.402635 11 1 0 1.925489 1.138712 -1.479706 12 1 0 3.326316 1.134548 -0.402378 13 1 0 0.201852 -1.227052 2.284312 14 1 0 0.201482 1.225059 2.285411 15 1 0 1.459932 2.509521 0.562125 16 1 0 1.460944 -2.509592 0.560062 17 8 0 -1.906925 -1.167159 -0.329632 18 8 0 -1.907722 1.166733 -0.328214 19 6 0 -2.450289 -0.000814 0.356553 20 1 0 -0.575477 -1.448815 -1.882122 21 1 0 -0.576492 1.451183 -1.880382 22 1 0 -3.539584 -0.001108 0.227183 23 1 0 -2.076217 -0.001312 1.388939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 1.341258 2.440048 2.842016 0.000000 5 C 3.381331 3.660490 3.790047 3.247105 0.000000 6 C 3.660703 3.381235 3.246847 3.790583 1.345397 7 C 2.918515 2.502354 1.499878 2.575886 3.727963 8 C 2.502352 2.918510 2.575885 1.499877 3.438725 9 H 3.227069 3.706996 3.319191 2.132576 3.020702 10 H 3.207954 3.688507 3.312198 2.127864 4.501614 11 H 3.706698 3.226889 2.132557 3.318926 3.489928 12 H 3.688822 3.208146 2.127887 3.312467 4.828016 13 H 1.087750 2.183586 3.390525 2.127610 3.865065 14 H 2.183586 1.087751 2.127610 3.390525 4.270428 15 H 3.443933 2.126738 1.088753 3.930622 4.474089 16 H 2.126739 3.443933 3.930621 1.088753 3.642705 17 O 3.287448 3.770829 4.345167 3.499801 1.403714 18 O 3.770945 3.287527 3.499931 4.345522 2.260625 19 C 3.509482 3.509545 4.168787 4.168774 2.289014 20 H 3.723354 4.254571 4.296764 3.197531 1.067188 21 H 4.254889 3.723281 3.197346 4.297527 2.245115 22 H 4.567415 4.567512 5.211981 5.211910 3.008017 23 H 2.953276 2.953415 3.897708 3.897574 2.979867 6 7 8 9 10 6 C 0.000000 7 C 3.438557 0.000000 8 C 3.728672 1.543114 0.000000 9 H 3.491359 2.177907 1.109606 0.000000 10 H 4.828761 2.175636 1.111163 1.767193 0.000000 11 H 3.020002 1.109608 2.177912 2.275958 2.878205 12 H 4.501257 1.111160 2.175629 2.877919 2.267297 13 H 4.270552 4.004418 3.500207 4.142107 4.122572 14 H 3.864882 3.500210 4.004414 4.768544 4.749124 15 H 3.642249 2.192449 3.542866 4.205847 4.205130 16 H 4.474729 3.542865 2.192449 2.502842 2.510961 17 O 2.260624 4.617119 4.209348 4.002743 5.234623 18 O 1.403715 4.209494 4.617747 4.619387 5.718064 19 C 2.289014 4.867890 4.868059 4.880999 5.935956 20 H 2.245114 3.874570 3.246691 2.553260 4.185534 21 H 1.067188 3.246820 3.875642 3.622942 4.909000 22 H 3.008015 5.914831 5.914983 5.838413 6.987724 23 H 2.979869 4.808390 4.808457 5.054434 5.803917 11 12 13 14 15 11 H 0.000000 12 H 1.767193 0.000000 13 H 4.768186 4.749498 0.000000 14 H 4.141952 4.122740 2.452111 0.000000 15 H 2.502985 2.510817 4.302403 2.490634 0.000000 16 H 4.205542 4.205432 2.490635 4.302405 5.019114 17 O 4.618128 5.717513 3.359052 4.123897 5.064477 18 O 4.002527 5.234662 4.123809 3.359044 3.733213 19 C 4.880348 5.935839 3.500538 3.500734 4.651222 20 H 3.621059 4.907891 4.244125 5.012145 5.077958 21 H 2.553055 4.185291 5.012328 4.243843 3.351558 22 H 5.837780 6.987606 4.442191 4.442449 5.604516 23 H 5.053952 5.803995 2.737467 2.737802 4.415004 16 17 18 19 20 16 H 0.000000 17 O 3.733126 0.000000 18 O 5.064811 2.333892 0.000000 19 C 4.651142 1.458236 1.458236 0.000000 20 H 3.352092 2.064537 3.321234 3.259339 0.000000 21 H 5.078844 3.321233 2.064535 3.259338 2.899999 22 H 5.604336 2.082136 2.082137 1.096950 3.915476 23 H 4.414750 2.083589 2.083588 1.098067 3.879089 21 22 23 21 H 0.000000 22 H 3.915468 0.000000 23 H 3.879095 1.868454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664280 0.8440025 0.8111963 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7887864058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.553151611002E-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538999 0.000000571 0.000277063 2 6 0.000539656 -0.000000526 0.000277512 3 6 0.000530710 0.000000788 0.000268967 4 6 0.000529880 -0.000000787 0.000268466 5 6 -0.000729925 0.000000044 -0.000414044 6 6 -0.000730025 0.000000074 -0.000414079 7 6 0.000427560 0.000000490 0.000193682 8 6 0.000428193 -0.000000512 0.000194187 9 1 0.000026199 0.000000868 0.000020722 10 1 0.000035091 -0.000000277 0.000005790 11 1 0.000025968 -0.000000970 0.000020766 12 1 0.000034982 0.000000340 0.000005552 13 1 0.000049100 0.000000345 0.000025886 14 1 0.000049233 -0.000000343 0.000025969 15 1 0.000048493 -0.000000243 0.000025458 16 1 0.000048340 0.000000230 0.000025361 17 8 -0.000712634 0.000007737 -0.000336697 18 8 -0.000712877 -0.000007771 -0.000336788 19 6 -0.000274980 -0.000000066 -0.000048890 20 1 -0.000072847 0.000001141 -0.000042772 21 1 -0.000072867 -0.000001129 -0.000042780 22 1 -0.000011772 -0.000000030 0.000031751 23 1 0.000005524 0.000000026 -0.000031082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730025 RMS 0.000259505 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 = 0.005610987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.02328 # 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 0.792666 -0.731527 1.514649 2 6 0 0.792412 0.730405 1.515278 3 6 0 1.471655 1.420960 0.587546 4 6 0 1.472251 -1.421047 0.586398 5 6 0 -1.067333 -0.672016 -1.336181 6 6 0 -1.067799 0.673386 -1.335370 7 6 0 2.287725 0.772115 -0.490684 8 6 0 2.288280 -0.770989 -0.491130 9 1 0 1.932123 -1.137103 -1.476236 10 1 0 3.334987 -1.132867 -0.401316 11 1 0 1.930873 1.138548 -1.475423 12 1 0 3.334209 1.134686 -0.401118 13 1 0 0.212550 -1.226971 2.290016 14 1 0 0.212210 1.224980 2.291136 15 1 0 1.470391 2.509536 0.567603 16 1 0 1.471369 -2.509607 0.565517 17 8 0 -1.916605 -1.167145 -0.334226 18 8 0 -1.917405 1.166719 -0.332810 19 6 0 -2.455440 -0.000815 0.355598 20 1 0 -0.590865 -1.448758 -1.891665 21 1 0 -0.591885 1.451131 -1.889926 22 1 0 -3.545541 -0.001116 0.233521 23 1 0 -2.074282 -0.001308 1.385444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440030 1.341240 0.000000 4 C 1.341239 2.440029 2.842007 0.000000 5 C 3.404463 3.681881 3.811526 3.272131 0.000000 6 C 3.682081 3.404384 3.271895 3.812046 1.345402 7 C 2.918476 2.502315 1.499850 2.575862 3.749239 8 C 2.502313 2.918471 2.575860 1.499849 3.461797 9 H 3.226182 3.706168 3.318872 2.132268 3.038528 10 H 3.208643 3.689146 3.312384 2.128007 4.524022 11 H 3.705837 3.225982 2.132246 3.318579 3.505248 12 H 3.689493 3.208855 2.128032 3.312680 4.848926 13 H 1.087747 2.183525 3.390470 2.127634 3.885278 14 H 2.183524 1.087748 2.127635 3.390471 4.288736 15 H 3.443937 2.126747 1.088760 3.930629 4.492962 16 H 2.126748 3.443937 3.930628 1.088760 3.665816 17 O 3.308814 3.789476 4.362138 3.520846 1.403684 18 O 3.789581 3.308913 3.520996 4.362481 2.260602 19 C 3.525271 3.525349 4.182980 4.182952 2.288989 20 H 3.745871 4.274279 4.316915 3.224594 1.067199 21 H 4.274589 3.745816 3.224434 4.317666 2.245091 22 H 4.582012 4.582124 5.226843 5.226755 3.009251 23 H 2.961301 2.961451 3.902967 3.902823 2.978429 6 7 8 9 10 6 C 0.000000 7 C 3.461616 0.000000 8 C 3.749963 1.543104 0.000000 9 H 3.506743 2.177815 1.109649 0.000000 10 H 4.849694 2.175707 1.111134 1.767342 0.000000 11 H 3.037766 1.109652 2.177821 2.275652 2.878293 12 H 4.523638 1.111130 2.175700 2.877977 2.267554 13 H 4.288832 4.004371 3.500193 4.141215 4.123316 14 H 3.885129 3.500196 4.004368 4.767664 4.749787 15 H 3.665401 2.192405 3.542838 4.205764 4.205071 16 H 4.493572 3.542837 2.192405 2.502962 2.510627 17 O 2.260601 4.632666 4.226418 4.014697 5.252132 18 O 1.403685 4.226553 4.633309 4.629673 5.734143 19 C 2.288989 4.879675 4.879856 4.888504 5.948404 20 H 2.245090 3.896319 3.272666 2.575883 4.211085 21 H 1.067199 3.272781 3.897408 3.638778 4.930854 22 H 3.009249 5.928689 5.928853 5.849661 7.001824 23 H 2.978431 4.810940 4.811017 5.052773 5.808022 11 12 13 14 15 11 H 0.000000 12 H 1.767342 0.000000 13 H 4.767268 4.750199 0.000000 14 H 4.141043 4.123501 2.451951 0.000000 15 H 2.503119 2.510468 4.302367 2.490717 0.000000 16 H 4.205427 4.205405 2.490718 4.302369 5.019144 17 O 4.628351 5.733581 3.379871 4.140850 5.079668 18 O 4.014423 5.252156 4.140734 3.379904 3.753807 19 C 4.887794 5.948279 3.516192 3.516425 4.664651 20 H 3.636836 4.929718 4.263933 5.028880 5.095574 21 H 2.575622 4.210808 5.029042 4.263683 3.378262 22 H 5.848969 7.001699 4.455911 4.456208 5.619125 23 H 5.052236 5.808103 2.747744 2.748110 4.420171 16 17 18 19 20 16 H 0.000000 17 O 3.753679 0.000000 18 O 5.079975 2.333864 0.000000 19 C 4.664540 1.458261 1.458261 0.000000 20 H 3.378750 2.064584 3.321213 3.259351 0.000000 21 H 5.096436 3.321212 2.064583 3.259350 2.899890 22 H 5.618909 2.082161 2.082162 1.096915 3.916912 23 H 4.419896 2.083579 2.083578 1.098119 3.877509 21 22 23 21 H 0.000000 22 H 3.916904 0.000000 23 H 3.877516 1.868564 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7633395 0.8363905 0.8048097 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2688862929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.554666154143E-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 0.000478570 0.000000439 0.000245784 2 6 0.000479256 -0.000000409 0.000246261 3 6 0.000466856 0.000000637 0.000235122 4 6 0.000466031 -0.000000645 0.000234625 5 6 -0.000643170 -0.000000012 -0.000361654 6 6 -0.000643271 0.000000125 -0.000361692 7 6 0.000376569 0.000000530 0.000169351 8 6 0.000377349 -0.000000541 0.000169962 9 1 0.000023556 0.000000723 0.000018191 10 1 0.000030817 -0.000000176 0.000005251 11 1 0.000023288 -0.000000843 0.000018243 12 1 0.000030680 0.000000252 0.000004974 13 1 0.000043651 0.000000288 0.000022943 14 1 0.000043794 -0.000000288 0.000023031 15 1 0.000042380 -0.000000226 0.000022063 16 1 0.000042226 0.000000212 0.000021964 17 8 -0.000624163 0.000006883 -0.000292442 18 8 -0.000624400 -0.000006903 -0.000292530 19 6 -0.000252281 -0.000000053 -0.000052692 20 1 -0.000064396 0.000001121 -0.000037133 21 1 -0.000064417 -0.000001110 -0.000037141 22 1 -0.000010798 -0.000000025 0.000025222 23 1 0.000001872 0.000000022 -0.000027703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643271 RMS 0.000228380 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 = 0.005649327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.28113 # 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 0.802594 -0.731521 1.519709 2 6 0 0.802356 0.730399 1.520348 3 6 0 1.481276 1.420955 0.592403 4 6 0 1.481855 -1.421043 0.591244 5 6 0 -1.080558 -0.672017 -1.343706 6 6 0 -1.081026 0.673391 -1.342896 7 6 0 2.295511 0.772110 -0.487177 8 6 0 2.296085 -0.770985 -0.487609 9 1 0 1.937659 -1.136977 -1.471983 10 1 0 3.342908 -1.132973 -0.399953 11 1 0 1.936328 1.138392 -1.471171 12 1 0 3.342106 1.134819 -0.399833 13 1 0 0.223337 -1.226892 2.295760 14 1 0 0.223035 1.224901 2.296907 15 1 0 1.480780 2.509548 0.573002 16 1 0 1.481717 -2.509619 0.570889 17 8 0 -1.926243 -1.167132 -0.338755 18 8 0 -1.927046 1.166706 -0.337340 19 6 0 -2.460799 -0.000816 0.354463 20 1 0 -0.606269 -1.448705 -1.901152 21 1 0 -0.607296 1.451082 -1.899416 22 1 0 -3.551616 -0.001123 0.239249 23 1 0 -2.072994 -0.001305 1.381876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440012 1.341224 0.000000 4 C 1.341224 2.440011 2.841997 0.000000 5 C 3.427674 3.703369 3.833021 3.297124 0.000000 6 C 3.703554 3.427615 3.296912 3.833524 1.345409 7 C 2.918441 2.502281 1.499824 2.575839 3.770542 8 C 2.502278 2.918437 2.575838 1.499823 3.484884 9 H 3.225366 3.705409 3.318582 2.131984 3.056514 10 H 3.209277 3.689731 3.312551 2.128139 4.546449 11 H 3.705036 3.225141 2.131960 3.318254 3.520715 12 H 3.690120 3.209514 2.128167 3.312884 4.869857 13 H 1.087744 2.183464 3.390417 2.127660 3.905604 14 H 2.183464 1.087745 2.127660 3.390417 4.307170 15 H 3.443940 2.126757 1.088767 3.930633 4.511827 16 H 2.126758 3.443940 3.930633 1.088767 3.688862 17 O 3.330194 3.808167 4.379091 3.541821 1.403656 18 O 3.808259 3.330316 3.541995 4.379420 2.260580 19 C 3.541392 3.541489 4.197381 4.197335 2.288964 20 H 3.768493 4.294110 4.337120 3.251625 1.067211 21 H 4.294410 3.768460 3.251493 4.337860 2.245070 22 H 4.596978 4.597109 5.241854 5.241746 3.010311 23 H 2.970054 2.970219 3.908826 3.908670 2.977177 6 7 8 9 10 6 C 0.000000 7 C 3.484682 0.000000 8 C 3.771289 1.543095 0.000000 9 H 3.522294 2.177731 1.109690 0.000000 10 H 4.870656 2.175773 1.111106 1.767481 0.000000 11 H 3.055668 1.109693 2.177738 2.275369 2.878381 12 H 4.546030 1.111102 2.175765 2.878026 2.267792 13 H 4.307233 4.004330 3.500183 4.140396 4.124005 14 H 3.905497 3.500186 4.004326 4.766858 4.750393 15 H 3.688494 2.192364 3.542812 4.205692 4.205012 16 H 4.512402 3.542811 2.192364 2.503069 2.510323 17 O 2.260579 4.648214 4.243482 4.026767 5.269617 18 O 1.403657 4.243601 4.648878 4.640077 5.750205 19 C 2.288964 4.891652 4.891850 4.896244 5.961035 20 H 2.245069 3.918122 3.298647 2.598641 4.236660 21 H 1.067211 3.298744 3.919235 3.654797 4.952761 22 H 3.010310 5.942599 5.942779 5.860940 7.015991 23 H 2.977179 4.814080 4.814170 5.051693 5.812708 11 12 13 14 15 11 H 0.000000 12 H 1.767481 0.000000 13 H 4.766412 4.750855 0.000000 14 H 4.140201 4.124212 2.451794 0.000000 15 H 2.503245 2.510145 4.302330 2.490800 0.000000 16 H 4.205314 4.205387 2.490801 4.302332 5.019168 17 O 4.638670 5.749627 3.400725 4.157875 5.094809 18 O 4.026417 5.269619 4.157725 3.400807 3.774284 19 C 4.895453 5.960901 3.532206 3.532483 4.678219 20 H 3.652774 4.951588 4.283867 5.045752 5.113216 21 H 2.598305 4.236337 5.045889 4.283658 3.404888 22 H 5.860167 7.015853 4.470125 4.470468 5.633815 23 H 5.051084 5.812794 2.758692 2.759096 4.425829 16 17 18 19 20 16 H 0.000000 17 O 3.774110 0.000000 18 O 5.095087 2.333839 0.000000 19 C 4.678072 1.458285 1.458284 0.000000 20 H 3.405321 2.064630 3.321195 3.259365 0.000000 21 H 5.114052 3.321194 2.064629 3.259364 2.899787 22 H 5.633558 2.082187 2.082188 1.096885 3.918147 23 H 4.425529 2.083569 2.083567 1.098166 3.876147 21 22 23 21 H 0.000000 22 H 3.918138 0.000000 23 H 3.876154 1.868668 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7603297 0.8288499 0.7984486 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7516255093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.555996513210E-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=3.96D-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 0.000422291 0.000000322 0.000216581 2 6 0.000423023 -0.000000305 0.000217095 3 6 0.000408820 0.000000517 0.000204648 4 6 0.000407976 -0.000000533 0.000204140 5 6 -0.000564386 -0.000000037 -0.000314664 6 6 -0.000564500 0.000000146 -0.000314714 7 6 0.000330331 0.000000557 0.000147634 8 6 0.000331287 -0.000000555 0.000148374 9 1 0.000021128 0.000000595 0.000015922 10 1 0.000026958 -0.000000087 0.000004777 11 1 0.000020814 -0.000000738 0.000015983 12 1 0.000026788 0.000000179 0.000004455 13 1 0.000038538 0.000000238 0.000020167 14 1 0.000038696 -0.000000242 0.000020264 15 1 0.000036882 -0.000000210 0.000019046 16 1 0.000036721 0.000000194 0.000018942 17 8 -0.000544174 0.000006160 -0.000253090 18 8 -0.000544413 -0.000006167 -0.000253179 19 6 -0.000228850 -0.000000041 -0.000053599 20 1 -0.000056733 0.000001106 -0.000032072 21 1 -0.000056756 -0.000001097 -0.000032079 22 1 -0.000009690 -0.000000022 0.000019986 23 1 -0.000000751 0.000000020 -0.000024616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564500 RMS 0.000200075 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 = 0.005746139 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.53898 # 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 0.812581 -0.731516 1.524790 2 6 0 0.812363 0.730394 1.525443 3 6 0 1.490889 1.420949 0.597230 4 6 0 1.491447 -1.421038 0.596056 5 6 0 -1.093794 -0.672019 -1.351192 6 6 0 -1.094266 0.673395 -1.350383 7 6 0 2.303311 0.772105 -0.483684 8 6 0 2.303912 -0.770982 -0.484096 9 1 0 1.943304 -1.136867 -1.467756 10 1 0 3.350847 -1.133065 -0.398528 11 1 0 1.941863 1.138242 -1.466948 12 1 0 3.350011 1.134948 -0.398513 13 1 0 0.234188 -1.226815 2.301526 14 1 0 0.233934 1.224825 2.302707 15 1 0 1.491100 2.509558 0.578326 16 1 0 1.491988 -2.509629 0.576178 17 8 0 -1.935839 -1.167121 -0.343221 18 8 0 -1.936647 1.166695 -0.341808 19 6 0 -2.466335 -0.000817 0.353176 20 1 0 -0.621699 -1.448655 -1.910592 21 1 0 -0.622733 1.451037 -1.908860 22 1 0 -3.557792 -0.001131 0.244442 23 1 0 -2.072275 -0.001300 1.378251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 1.341210 2.439995 2.841987 0.000000 5 C 3.450953 3.724946 3.854537 3.322088 0.000000 6 C 3.725112 3.450920 3.321906 3.855020 1.345415 7 C 2.918411 2.502251 1.499801 2.575818 3.791884 8 C 2.502248 2.918406 2.575817 1.499800 3.507999 9 H 3.224620 3.704718 3.318323 2.131725 3.074676 10 H 3.209857 3.690264 3.312698 2.128261 4.568913 11 H 3.704290 3.224362 2.131696 3.317947 3.536334 12 H 3.690709 3.210129 2.128293 3.313079 4.890821 13 H 1.087741 2.183405 3.390366 2.127687 3.926026 14 H 2.183405 1.087741 2.127687 3.390366 4.325719 15 H 3.443943 2.126767 1.088773 3.930636 4.530690 16 H 2.126768 3.443943 3.930635 1.088773 3.711850 17 O 3.351571 3.826889 4.396024 3.562724 1.403628 18 O 3.826964 3.351722 3.562926 4.396337 2.260559 19 C 3.557793 3.557912 4.211961 4.211894 2.288941 20 H 3.791213 4.314061 4.357388 3.278633 1.067224 21 H 4.314349 3.791208 3.278535 4.358115 2.245052 22 H 4.612257 4.612412 5.256991 5.256860 3.011217 23 H 2.979444 2.979627 3.915218 3.915047 2.976095 6 7 8 9 10 6 C 0.000000 7 C 3.507768 0.000000 8 C 3.792663 1.543087 0.000000 9 H 3.538030 2.177654 1.109729 0.000000 10 H 4.891662 2.175835 1.111080 1.767609 0.000000 11 H 3.073718 1.109733 2.177662 2.275109 2.878471 12 H 4.568444 1.111076 2.175826 2.878064 2.268014 13 H 4.325740 4.004292 3.500176 4.139645 4.124639 14 H 3.925971 3.500179 4.004288 4.766123 4.750943 15 H 3.711540 2.192326 3.542788 4.205634 4.204950 16 H 4.531224 3.542786 2.192327 2.503164 2.510047 17 O 2.260558 4.663767 4.260547 4.038966 5.287085 18 O 1.403629 4.260643 4.664459 4.650610 5.766256 19 C 2.288941 4.903802 4.904023 4.904215 5.973831 20 H 2.245051 3.939991 3.324656 2.621556 4.262283 21 H 1.067223 3.324727 3.941138 3.671016 4.974739 22 H 3.011215 5.956559 5.956762 5.872272 7.030219 23 H 2.976098 4.817750 4.817858 5.051153 5.817911 11 12 13 14 15 11 H 0.000000 12 H 1.767610 0.000000 13 H 4.765610 4.751472 0.000000 14 H 4.139421 4.124876 2.451640 0.000000 15 H 2.503365 2.509843 4.302294 2.490883 0.000000 16 H 4.205201 4.205379 2.490883 4.302295 5.019187 17 O 4.649089 5.765656 3.421588 4.174955 5.109905 18 O 4.038513 5.287057 4.174761 3.421733 3.794651 19 C 4.903317 5.973682 3.548515 3.548848 4.691905 20 H 3.668883 4.973517 4.303916 5.062755 5.130895 21 H 2.621121 4.261895 5.062860 4.303759 3.431450 22 H 5.871391 7.030064 4.484752 4.485154 5.648571 23 H 5.050447 5.818001 2.770215 2.770668 4.431922 16 17 18 19 20 16 H 0.000000 17 O 3.794419 0.000000 18 O 5.110147 2.333817 0.000000 19 C 4.691715 1.458307 1.458307 0.000000 20 H 3.431817 2.064674 3.321179 3.259381 0.000000 21 H 5.131699 3.321178 2.064672 3.259380 2.899693 22 H 5.648264 2.082214 2.082215 1.096859 3.919202 23 H 4.431592 2.083559 2.083557 1.098208 3.874983 21 22 23 21 H 0.000000 22 H 3.919193 0.000000 23 H 3.874990 1.868765 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573970 0.8213830 0.7921166 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2372036950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.557159524523E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370098 0.000000217 0.000189428 2 6 0.000370908 -0.000000215 0.000190005 3 6 0.000356113 0.000000417 0.000177215 4 6 0.000355217 -0.000000443 0.000176679 5 6 -0.000493055 -0.000000066 -0.000272536 6 6 -0.000493168 0.000000178 -0.000272585 7 6 0.000288517 0.000000571 0.000128275 8 6 0.000289692 -0.000000552 0.000129172 9 1 0.000018918 0.000000483 0.000013877 10 1 0.000023486 -0.000000015 0.000004385 11 1 0.000018545 -0.000000656 0.000013953 12 1 0.000023271 0.000000126 0.000004003 13 1 0.000033779 0.000000188 0.000017587 14 1 0.000033958 -0.000000196 0.000017694 15 1 0.000031953 -0.000000195 0.000016373 16 1 0.000031780 0.000000176 0.000016260 17 8 -0.000471979 0.000005574 -0.000218149 18 8 -0.000472239 -0.000005570 -0.000218253 19 6 -0.000205183 -0.000000031 -0.000052279 20 1 -0.000049797 0.000001099 -0.000027540 21 1 -0.000049824 -0.000001092 -0.000027549 22 1 -0.000008452 -0.000000019 0.000015832 23 1 -0.000002538 0.000000019 -0.000021845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493168 RMS 0.000174382 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 = 0.005928034 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.79683 # 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 0.822610 -0.731511 1.529879 2 6 0 0.822416 0.730389 1.530550 3 6 0 1.500492 1.420944 0.602024 4 6 0 1.501023 -1.421033 0.600833 5 6 0 -1.107049 -0.672021 -1.358645 6 6 0 -1.107524 0.673401 -1.357838 7 6 0 2.311131 0.772101 -0.480200 8 6 0 2.311770 -0.770979 -0.480582 9 1 0 1.949080 -1.136775 -1.463552 10 1 0 3.358814 -1.133142 -0.397017 11 1 0 1.947485 1.138094 -1.462749 12 1 0 3.357928 1.135078 -0.397147 13 1 0 0.245075 -1.226740 2.307295 14 1 0 0.244884 1.224750 2.308520 15 1 0 1.501357 2.509565 0.583578 16 1 0 1.502183 -2.509637 0.581387 17 8 0 -1.945394 -1.167112 -0.347628 18 8 0 -1.946208 1.166686 -0.346218 19 6 0 -2.472020 -0.000818 0.351763 20 1 0 -0.637165 -1.448609 -1.919997 21 1 0 -0.638209 1.450996 -1.918270 22 1 0 -3.564051 -0.001139 0.249183 23 1 0 -2.072044 -0.001296 1.374584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439980 1.341198 0.000000 4 C 1.341198 2.439979 2.841977 0.000000 5 C 3.474290 3.746603 3.876080 3.347030 0.000000 6 C 3.746745 3.474291 3.346883 3.876540 1.345422 7 C 2.918383 2.502224 1.499780 2.575799 3.813280 8 C 2.502221 2.918379 2.575798 1.499779 3.531162 9 H 3.223942 3.704095 3.318096 2.131488 3.093044 10 H 3.210384 3.690742 3.312823 2.128373 4.591436 11 H 3.703591 3.223637 2.131454 3.317654 3.552116 12 H 3.691263 3.210702 2.128411 3.313270 4.911832 13 H 1.087737 2.183348 3.390317 2.127714 3.946526 14 H 2.183348 1.087738 2.127715 3.390317 4.344371 15 H 3.443946 2.126778 1.088778 3.930636 4.549561 16 H 2.126779 3.443946 3.930635 1.088778 3.734789 17 O 3.372925 3.845625 4.412935 3.583552 1.403600 18 O 3.845678 3.373113 3.583790 4.413230 2.260540 19 C 3.574417 3.574565 4.226688 4.226597 2.288920 20 H 3.814029 4.334130 4.377728 3.305631 1.067237 21 H 4.334404 3.814060 3.305575 4.378441 2.245037 22 H 4.627787 4.627972 5.272230 5.272071 3.011985 23 H 2.989373 2.989579 3.922069 3.921881 2.975169 6 7 8 9 10 6 C 0.000000 7 C 3.530891 0.000000 8 C 3.814103 1.543080 0.000000 9 H 3.553975 2.177584 1.109766 0.000000 10 H 4.912733 2.175893 1.111056 1.767727 0.000000 11 H 3.091930 1.109771 2.177594 2.274870 2.878566 12 H 4.590897 1.111051 2.175881 2.878087 2.268219 13 H 4.344336 4.004257 3.500172 4.138962 4.125219 14 H 3.946540 3.500175 4.004253 4.765460 4.751436 15 H 3.734549 2.192291 3.542764 4.205591 4.204881 16 H 4.550043 3.542763 2.192291 2.503246 2.509800 17 O 2.260539 4.679329 4.277621 4.051312 5.304546 18 O 1.403601 4.277684 4.680061 4.661291 5.782304 19 C 2.288920 4.916106 4.916360 4.912422 5.986773 20 H 2.245035 3.961946 3.350719 2.644664 4.287988 21 H 1.067237 3.350754 3.963142 3.687464 4.996816 22 H 3.011983 5.970566 5.970802 5.883684 7.044506 23 H 2.975171 4.821886 4.822020 5.051115 5.823561 11 12 13 14 15 11 H 0.000000 12 H 1.767728 0.000000 13 H 4.764857 4.752056 0.000000 14 H 4.138699 4.125496 2.451490 0.000000 15 H 2.503481 2.509561 4.302257 2.490964 0.000000 16 H 4.205083 4.205385 2.490964 4.302259 5.019203 17 O 4.659611 5.781673 3.442430 4.192069 5.124958 18 O 4.050716 5.304474 4.191818 3.442658 3.814912 19 C 4.911375 5.986603 3.565052 3.565457 4.705687 20 H 3.685177 4.995526 4.324069 5.079884 5.148622 21 H 2.644092 4.287508 5.079946 4.323979 3.457970 22 H 5.882652 7.044325 4.499707 4.500184 5.663375 23 H 5.050275 5.823656 2.782212 2.782729 4.438390 16 17 18 19 20 16 H 0.000000 17 O 3.814607 0.000000 18 O 5.125153 2.333798 0.000000 19 C 4.705442 1.458329 1.458329 0.000000 20 H 3.458253 2.064714 3.321165 3.259399 0.000000 21 H 5.149386 3.321164 2.064713 3.259398 2.899605 22 H 5.663007 2.082241 2.082242 1.096838 3.920098 23 H 4.438021 2.083551 2.083549 1.098246 3.873998 21 22 23 21 H 0.000000 22 H 3.920088 0.000000 23 H 3.874005 1.868854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7545401 0.8139921 0.7858170 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7258048573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558170785747E-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=1.04D-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=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321908 0.000000124 0.000164319 2 6 0.000322842 -0.000000137 0.000164990 3 6 0.000308353 0.000000337 0.000152562 4 6 0.000307373 -0.000000372 0.000151979 5 6 -0.000428626 -0.000000085 -0.000234844 6 6 -0.000428753 0.000000203 -0.000234908 7 6 0.000250785 0.000000568 0.000111034 8 6 0.000252245 -0.000000529 0.000112142 9 1 0.000016917 0.000000378 0.000012030 10 1 0.000020381 0.000000045 0.000004065 11 1 0.000016465 -0.000000592 0.000012129 12 1 0.000020106 0.000000090 0.000003603 13 1 0.000029360 0.000000142 0.000015190 14 1 0.000029570 -0.000000155 0.000015314 15 1 0.000027531 -0.000000181 0.000014001 16 1 0.000027335 0.000000157 0.000013872 17 8 -0.000406940 0.000005120 -0.000187109 18 8 -0.000407232 -0.000005101 -0.000187231 19 6 -0.000181720 -0.000000020 -0.000049331 20 1 -0.000043545 0.000001099 -0.000023488 21 1 -0.000043576 -0.000001094 -0.000023499 22 1 -0.000007113 -0.000000017 0.000012563 23 1 -0.000003664 0.000000019 -0.000019383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428753 RMS 0.000151113 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 = 0.006219133 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.05468 # 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 0.832659 -0.731507 1.534963 2 6 0 0.832499 0.730384 1.535658 3 6 0 1.510083 1.420938 0.606787 4 6 0 1.510580 -1.421029 0.605572 5 6 0 -1.120331 -0.672022 -1.366076 6 6 0 -1.120811 0.673406 -1.365271 7 6 0 2.318978 0.772097 -0.476716 8 6 0 2.319673 -0.770977 -0.477056 9 1 0 1.955019 -1.136705 -1.459364 10 1 0 3.366822 -1.133198 -0.395389 11 1 0 1.953207 1.137943 -1.458570 12 1 0 3.365864 1.135211 -0.395726 13 1 0 0.255967 -1.226667 2.313043 14 1 0 0.255863 1.224676 2.314331 15 1 0 1.511554 2.509571 0.588763 16 1 0 1.512297 -2.509644 0.586513 17 8 0 -1.954906 -1.167103 -0.351979 18 8 0 -1.955728 1.166678 -0.350572 19 6 0 -2.477820 -0.000819 0.350251 20 1 0 -0.652685 -1.448565 -1.929382 21 1 0 -0.653742 1.450959 -1.927661 22 1 0 -3.570370 -0.001147 0.253550 23 1 0 -2.072215 -0.001290 1.370889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439966 1.341188 0.000000 4 C 1.341188 2.439965 2.841967 0.000000 5 C 3.497675 3.768335 3.897659 3.371958 0.000000 6 C 3.768446 3.497722 3.371857 3.898089 1.345429 7 C 2.918359 2.502200 1.499762 2.575782 3.834747 8 C 2.502197 2.918354 2.575781 1.499761 3.554402 9 H 3.223332 3.703543 3.317904 2.131273 3.111657 10 H 3.210857 3.691162 3.312922 2.128475 4.614050 11 H 3.702933 3.222963 2.131231 3.317369 3.568076 12 H 3.691791 3.211240 2.128520 3.313463 4.932912 13 H 1.087734 2.183293 3.390269 2.127742 3.967082 14 H 2.183292 1.087734 2.127743 3.390270 4.363115 15 H 3.443949 2.126789 1.088783 3.930636 4.568452 16 H 2.126789 3.443949 3.930635 1.088783 3.757683 17 O 3.394232 3.864358 4.429823 3.604300 1.403572 18 O 3.864382 3.394470 3.604584 4.430094 2.260521 19 C 3.591200 3.591388 4.241530 4.241406 2.288902 20 H 3.836939 4.354319 4.398155 3.332636 1.067251 21 H 4.354573 3.837020 3.332637 4.398849 2.245024 22 H 4.643501 4.643726 5.287542 5.287347 3.012632 23 H 2.999738 2.999977 3.929305 3.929095 2.974382 6 7 8 9 10 6 C 0.000000 7 C 3.554071 0.000000 8 C 3.835635 1.543074 0.000000 9 H 3.570166 2.177519 1.109800 0.000000 10 H 4.933898 2.175946 1.111034 1.767836 0.000000 11 H 3.110319 1.109806 2.177532 2.274650 2.878671 12 H 4.613409 1.111027 2.175933 2.878092 2.268409 13 H 4.363003 4.004226 3.500170 4.138347 4.125744 14 H 3.967191 3.500173 4.004221 4.764874 4.751866 15 H 3.757539 2.192258 3.542743 4.205570 4.204800 16 H 4.568865 3.542741 2.192259 2.503313 2.509582 17 O 2.260520 4.694906 4.294716 4.063833 5.322014 18 O 1.403573 4.294731 4.695696 4.672145 5.798360 19 C 2.288901 4.928544 4.928846 4.920875 5.999843 20 H 2.245023 3.984013 3.376875 2.668013 4.313818 21 H 1.067251 3.376857 3.985279 3.704179 5.019030 22 H 3.012630 5.984614 5.984900 5.895209 7.058845 23 H 2.974384 4.826422 4.826593 5.051545 5.829587 11 12 13 14 15 11 H 0.000000 12 H 1.767837 0.000000 13 H 4.764144 4.752615 0.000000 14 H 4.138029 4.126078 2.451344 0.000000 15 H 2.503596 2.509293 4.302222 2.491044 0.000000 16 H 4.204956 4.205410 2.491043 4.302224 5.019215 17 O 4.670239 5.797686 3.463213 4.209194 5.139968 18 O 4.063035 5.321877 4.208864 3.463554 3.835069 19 C 4.919615 5.999641 3.581739 3.582244 4.719540 20 H 3.701670 5.017642 4.344312 5.097134 5.166413 21 H 2.667247 4.313207 5.097139 4.344316 3.484474 22 H 5.893961 7.058626 4.514894 4.515475 5.678206 23 H 5.050516 5.829688 2.794572 2.795178 4.445171 16 17 18 19 20 16 H 0.000000 17 O 3.834668 0.000000 18 O 5.140104 2.333782 0.000000 19 C 4.719222 1.458350 1.458349 0.000000 20 H 3.484646 2.064752 3.321154 3.259419 0.000000 21 H 5.167124 3.321152 2.064750 3.259418 2.899525 22 H 5.677756 2.082268 2.082270 1.096820 3.920854 23 H 4.444751 2.083544 2.083542 1.098280 3.873172 21 22 23 21 H 0.000000 22 H 3.920843 0.000000 23 H 3.873181 1.868934 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517579 0.8066787 0.7795528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2176014009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559044761690E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-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 0.000277595 0.000000049 0.000141207 2 6 0.000278704 -0.000000079 0.000142009 3 6 0.000265227 0.000000273 0.000130476 4 6 0.000264091 -0.000000322 0.000129805 5 6 -0.000370610 -0.000000098 -0.000201194 6 6 -0.000370778 0.000000226 -0.000201289 7 6 0.000216789 0.000000559 0.000095680 8 6 0.000218644 -0.000000491 0.000097080 9 1 0.000015115 0.000000277 0.000010360 10 1 0.000017622 0.000000098 0.000003815 11 1 0.000014554 -0.000000547 0.000010492 12 1 0.000017261 0.000000070 0.000003241 13 1 0.000025271 0.000000100 0.000012976 14 1 0.000025526 -0.000000119 0.000013124 15 1 0.000023572 -0.000000167 0.000011901 16 1 0.000023342 0.000000136 0.000011749 17 8 -0.000348431 0.000004782 -0.000159527 18 8 -0.000348770 -0.000004743 -0.000159679 19 6 -0.000158836 -0.000000010 -0.000045261 20 1 -0.000037933 0.000001109 -0.000019871 21 1 -0.000037968 -0.000001107 -0.000019883 22 1 -0.000005705 -0.000000016 0.000010010 23 1 -0.000004283 0.000000020 -0.000017220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370778 RMS 0.000130092 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 = 0.006653382 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.31253 # 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 0.842706 -0.731504 1.540024 2 6 0 0.842595 0.730379 1.540754 3 6 0 1.519660 1.420932 0.611519 4 6 0 1.520112 -1.421025 0.610270 5 6 0 -1.133654 -0.672023 -1.373497 6 6 0 -1.134141 0.673412 -1.372696 7 6 0 2.326861 0.772093 -0.473225 8 6 0 2.327640 -0.770976 -0.473504 9 1 0 1.961168 -1.136664 -1.455186 10 1 0 3.374892 -1.133229 -0.393600 11 1 0 1.959032 1.137782 -1.454408 12 1 0 3.373825 1.135356 -0.394241 13 1 0 0.266824 -1.226598 2.318741 14 1 0 0.266844 1.224605 2.320120 15 1 0 1.521696 2.509575 0.593886 16 1 0 1.522323 -2.509649 0.591552 17 8 0 -1.964373 -1.167096 -0.356271 18 8 0 -1.965205 1.166672 -0.354870 19 6 0 -2.483701 -0.000819 0.348669 20 1 0 -0.668280 -1.448525 -1.938765 21 1 0 -0.669357 1.450927 -1.937055 22 1 0 -3.576722 -0.001156 0.257628 23 1 0 -2.072701 -0.001283 1.367180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341179 0.000000 4 C 1.341179 2.439953 2.841957 0.000000 5 C 3.521099 3.790138 3.919288 3.396882 0.000000 6 C 3.790205 3.521210 3.396845 3.919678 1.345436 7 C 2.918338 2.502179 1.499745 2.575766 3.856309 8 C 2.502175 2.918332 2.575765 1.499743 3.577755 9 H 3.222793 3.703068 3.317754 2.131079 3.130573 10 H 3.211270 3.691516 3.312987 2.128566 4.636798 11 H 3.702302 3.222329 2.131026 3.317083 3.584222 12 H 3.692304 3.211750 2.128623 3.313665 4.954082 13 H 1.087730 2.183240 3.390224 2.127770 3.987670 14 H 2.183239 1.087731 2.127771 3.390225 4.381940 15 H 3.443951 2.126800 1.088788 3.930634 4.587379 16 H 2.126800 3.443952 3.930633 1.088788 3.780542 17 O 3.415460 3.883064 4.446683 3.624957 1.403545 18 O 3.883048 3.415770 3.625306 4.446921 2.260504 19 C 3.608075 3.608318 4.256450 4.256282 2.288886 20 H 3.859944 4.374634 4.418689 3.359671 1.067266 21 H 4.374862 3.860097 3.359750 4.419360 2.245014 22 H 4.659322 4.659605 5.302894 5.302650 3.013173 23 H 3.010430 3.010715 3.936848 3.936608 2.973720 6 7 8 9 10 6 C 0.000000 7 C 3.577334 0.000000 8 C 3.857296 1.543069 0.000000 9 H 3.586659 2.177460 1.109833 0.000000 10 H 4.955196 2.175996 1.111013 1.767935 0.000000 11 H 3.128904 1.109840 2.177476 2.274448 2.878795 12 H 4.636003 1.111005 2.175979 2.878068 2.268584 13 H 4.381718 4.004197 3.500169 4.137803 4.126209 14 H 3.987915 3.500173 4.004192 4.764374 4.752223 15 H 3.780530 2.192227 3.542722 4.205578 4.204698 16 H 4.587696 3.542720 2.192228 2.503359 2.509397 17 O 2.260503 4.710501 4.311847 4.076568 5.339503 18 O 1.403546 4.311790 4.711377 4.683210 5.814438 19 C 2.288886 4.941094 4.941468 4.929594 6.013022 20 H 2.245012 4.006223 3.403174 2.691673 4.339837 21 H 1.067265 3.403077 4.007595 3.721221 5.041435 22 H 3.013171 5.998696 5.999055 5.906888 7.073233 23 H 2.973723 4.831288 4.831515 5.052419 5.835916 11 12 13 14 15 11 H 0.000000 12 H 1.767936 0.000000 13 H 4.763456 4.753162 0.000000 14 H 4.137402 4.126627 2.451204 0.000000 15 H 2.503714 2.509035 4.302188 2.491121 0.000000 16 H 4.204810 4.205462 2.491120 4.302190 5.019225 17 O 4.680970 5.813698 3.483888 4.226303 5.154938 18 O 4.075471 5.339268 4.225860 3.484390 3.855128 19 C 4.928020 6.012771 3.598487 3.599136 4.733436 20 H 3.718381 5.039902 4.364634 5.114507 5.184291 21 H 2.690620 4.339030 5.114429 4.364772 3.510999 22 H 5.905321 7.072955 4.530203 4.530934 5.693040 23 H 5.051108 5.836025 2.807177 2.807911 4.452199 16 17 18 19 20 16 H 0.000000 17 O 3.854590 0.000000 18 O 5.154989 2.333768 0.000000 19 C 4.733017 1.458370 1.458369 0.000000 20 H 3.511015 2.064787 3.321144 3.259442 0.000000 21 H 5.184928 3.321142 2.064785 3.259440 2.899453 22 H 5.692477 2.082296 2.082297 1.096806 3.921486 23 H 4.451707 2.083540 2.083537 1.098310 3.872490 21 22 23 21 H 0.000000 22 H 3.921473 0.000000 23 H 3.872500 1.869007 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7490497 0.7994448 0.7733271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7127649004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559794877738E-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=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236993 -0.000000010 0.000120016 2 6 0.000238377 -0.000000041 0.000121023 3 6 0.000226431 0.000000223 0.000110766 4 6 0.000225047 -0.000000292 0.000109957 5 6 -0.000318581 -0.000000103 -0.000171232 6 6 -0.000318774 0.000000249 -0.000171348 7 6 0.000186189 0.000000541 0.000081989 8 6 0.000188615 -0.000000429 0.000083809 9 1 0.000013508 0.000000169 0.000008843 10 1 0.000015192 0.000000147 0.000003636 11 1 0.000012784 -0.000000523 0.000009030 12 1 0.000014704 0.000000068 0.000002894 13 1 0.000021498 0.000000060 0.000010942 14 1 0.000021823 -0.000000089 0.000011125 15 1 0.000020048 -0.000000154 0.000010053 16 1 0.000019763 0.000000114 0.000009865 17 8 -0.000295863 0.000004552 -0.000135041 18 8 -0.000296289 -0.000004491 -0.000135243 19 6 -0.000136815 0.000000005 -0.000040471 20 1 -0.000032918 0.000001132 -0.000016645 21 1 -0.000032962 -0.000001136 -0.000016658 22 1 -0.000004250 -0.000000015 0.000008031 23 1 -0.000004520 0.000000021 -0.000015342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318774 RMS 0.000111157 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 = 0.007277056 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.57039 # 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 0.852719 -0.731503 1.545042 2 6 0 0.852682 0.730374 1.545825 3 6 0 1.529225 1.420925 0.616220 4 6 0 1.529609 -1.421021 0.614921 5 6 0 -1.147035 -0.672023 -1.380922 6 6 0 -1.147533 0.673419 -1.380127 7 6 0 2.334786 0.772089 -0.469723 8 6 0 2.335696 -0.770975 -0.469904 9 1 0 1.967596 -1.136664 -1.451010 10 1 0 3.383052 -1.133219 -0.391583 11 1 0 1.964957 1.137597 -1.450257 12 1 0 3.381813 1.135526 -0.392697 13 1 0 0.277593 -1.226533 2.324352 14 1 0 0.277802 1.224536 2.325869 15 1 0 1.531794 2.509578 0.598955 16 1 0 1.532249 -2.509655 0.596494 17 8 0 -1.973788 -1.167089 -0.360503 18 8 0 -1.974636 1.166667 -0.359110 19 6 0 -2.489621 -0.000819 0.347050 20 1 0 -0.683982 -1.448487 -1.948173 21 1 0 -0.685088 1.450899 -1.946480 22 1 0 -3.583074 -0.001168 0.261504 23 1 0 -2.073406 -0.001273 1.363469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439942 1.341171 0.000000 4 C 1.341171 2.439941 2.841947 0.000000 5 C 3.544547 3.812011 3.940986 3.421814 0.000000 6 C 3.812011 3.544756 3.421870 3.941318 1.345443 7 C 2.918318 2.502160 1.499729 2.575751 3.877991 8 C 2.502156 2.918312 2.575750 1.499728 3.601272 9 H 3.222333 3.702687 3.317661 2.130907 3.149877 10 H 3.211615 3.691789 3.313004 2.128645 4.659740 11 H 3.701678 3.221723 2.130837 3.316778 3.600559 12 H 3.692823 3.212246 2.128720 3.313893 4.975368 13 H 1.087727 2.183189 3.390182 2.127797 4.008254 14 H 2.183188 1.087727 2.127799 3.390183 4.400840 15 H 3.443955 2.126811 1.088792 3.930632 4.606367 16 H 2.126811 3.443955 3.930630 1.088792 3.803370 17 O 3.436565 3.901715 4.463508 3.645507 1.403519 18 O 3.901639 3.436984 3.645951 4.463699 2.260488 19 C 3.624958 3.625285 4.271409 4.271176 2.288873 20 H 3.883048 4.395087 4.439360 3.386767 1.067281 21 H 4.395276 3.883309 3.386962 4.439999 2.245006 22 H 4.675160 4.675528 5.318249 5.317934 3.013619 23 H 3.021326 3.021679 3.944613 3.944328 2.973172 6 7 8 9 10 6 C 0.000000 7 C 3.600710 0.000000 8 C 3.879132 1.543064 0.000000 9 H 3.603534 2.177405 1.109863 0.000000 10 H 4.976681 2.176044 1.110994 1.768025 0.000000 11 H 3.147693 1.109873 2.177426 2.274262 2.878956 12 H 4.658705 1.110984 2.176021 2.878000 2.268746 13 H 4.400451 4.004171 3.500169 4.137335 4.126607 14 H 4.008705 3.500175 4.004165 4.763978 4.752487 15 H 3.803556 2.192198 3.542703 4.205634 4.204556 16 H 4.606541 3.542700 2.192200 2.503379 2.509251 17 O 2.260487 4.726113 4.329033 4.089577 5.357036 18 O 1.403520 4.328862 4.727124 4.694548 5.830553 19 C 2.288873 4.953726 4.954214 4.938618 6.026292 20 H 2.245004 4.028614 3.429687 2.715745 4.366134 21 H 1.067280 3.429465 4.030153 3.738677 5.064102 22 H 3.013616 6.012793 6.013269 5.918784 7.087663 23 H 2.973175 4.836407 4.836721 5.053721 5.842468 11 12 13 14 15 11 H 0.000000 12 H 1.768027 0.000000 13 H 4.762770 4.753720 0.000000 14 H 4.136808 4.127155 2.451070 0.000000 15 H 2.503844 2.508777 4.302155 2.491196 0.000000 16 H 4.204625 4.205559 2.491195 4.302157 5.019233 17 O 4.691785 5.829711 3.504382 4.243362 5.169868 18 O 4.088012 5.356645 4.242749 3.505131 3.875094 19 C 4.936554 6.025964 3.615186 3.616055 4.747350 20 H 3.735321 5.062343 4.385015 5.132009 5.202288 21 H 2.714246 4.365018 5.131803 4.385358 3.537599 22 H 5.916719 7.087292 4.545505 4.546462 5.707854 23 H 5.051975 5.842588 2.819886 2.820815 4.459408 16 17 18 19 20 16 H 0.000000 17 O 3.874354 0.000000 18 O 5.169793 2.333757 0.000000 19 C 4.746779 1.458389 1.458388 0.000000 20 H 3.537384 2.064819 3.321136 3.259466 0.000000 21 H 5.202815 3.321134 2.064816 3.259464 2.899387 22 H 5.707123 2.082323 2.082324 1.096794 3.922007 23 H 4.458808 2.083538 2.083535 1.098337 3.871937 21 22 23 21 H 0.000000 22 H 3.921992 0.000000 23 H 3.871949 1.869071 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7464146 0.7922923 0.7671430 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2114844926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.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) = -0.560433603968E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199926 -0.000000058 0.000100666 2 6 0.000201754 -0.000000022 0.000102006 3 6 0.000191698 0.000000187 0.000093265 4 6 0.000189908 -0.000000285 0.000092230 5 6 -0.000272085 -0.000000106 -0.000144604 6 6 -0.000272335 0.000000278 -0.000144767 7 6 0.000158631 0.000000523 0.000069734 8 6 0.000161944 -0.000000341 0.000072207 9 1 0.000012097 0.000000047 0.000007460 10 1 0.000013078 0.000000199 0.000003536 11 1 0.000011125 -0.000000532 0.000007734 12 1 0.000012391 0.000000088 0.000002535 13 1 0.000018022 0.000000023 0.000009079 14 1 0.000018455 -0.000000065 0.000009317 15 1 0.000016926 -0.000000144 0.000008437 16 1 0.000016556 0.000000089 0.000008192 17 8 -0.000248729 0.000004436 -0.000113346 18 8 -0.000249283 -0.000004339 -0.000113623 19 6 -0.000115857 0.000000022 -0.000035284 20 1 -0.000028465 0.000001173 -0.000013766 21 1 -0.000028520 -0.000001183 -0.000013780 22 1 -0.000002760 -0.000000015 0.000006511 23 1 -0.000004476 0.000000025 -0.000013742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272335 RMS 0.000094160 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 = 0.008168736 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.82824 # 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 0.862660 -0.731503 1.549987 2 6 0 0.862740 0.730367 1.550858 3 6 0 1.538781 1.420918 0.620895 4 6 0 1.539059 -1.421019 0.619517 5 6 0 -1.160496 -0.672021 -1.388371 6 6 0 -1.161011 0.673428 -1.387586 7 6 0 2.342752 0.772084 -0.466207 8 6 0 2.343882 -0.770975 -0.466227 9 1 0 1.974417 -1.136732 -1.446825 10 1 0 3.391344 -1.133143 -0.389232 11 1 0 1.970945 1.137358 -1.446116 12 1 0 3.389820 1.135750 -0.391125 13 1 0 0.288198 -1.226474 2.329820 14 1 0 0.288714 1.224469 2.331563 15 1 0 1.541870 2.509578 0.603988 16 1 0 1.542048 -2.509659 0.601323 17 8 0 -1.983139 -1.167081 -0.364668 18 8 0 -1.984012 1.166665 -0.363290 19 6 0 -2.495532 -0.000818 0.345428 20 1 0 -0.699831 -1.448450 -1.957638 21 1 0 -0.700982 1.450877 -1.955973 22 1 0 -3.589385 -0.001183 0.265278 23 1 0 -2.074220 -0.001257 1.359771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 1.341164 2.439931 2.841937 0.000000 5 C 3.568003 3.833959 3.962782 3.446768 0.000000 6 C 3.833850 3.568369 3.446971 3.963023 1.345450 7 C 2.918302 2.502144 1.499715 2.575738 3.899817 8 C 2.502138 2.918294 2.575736 1.499713 3.625025 9 H 3.221971 3.702430 3.317653 2.130758 3.169709 10 H 3.211873 3.691945 3.312941 2.128711 4.682965 11 H 3.701023 3.221119 2.130659 3.316423 3.617059 12 H 3.693384 3.212750 2.128814 3.314179 4.996790 13 H 1.087723 2.183141 3.390142 2.127824 4.028781 14 H 2.183140 1.087724 2.127826 3.390143 4.419818 15 H 3.443958 2.126822 1.088796 3.930629 4.625457 16 H 2.126822 3.443958 3.930627 1.088796 3.826165 17 O 3.457485 3.920278 4.480289 3.665922 1.403493 18 O 3.920104 3.458080 3.666516 4.480407 2.260473 19 C 3.641746 3.642208 4.286361 4.286026 2.288863 20 H 3.906254 4.415701 4.460212 3.413958 1.067296 21 H 4.415825 3.906689 3.414335 4.460799 2.245000 22 H 4.690900 4.691406 5.333565 5.333137 3.013981 23 H 3.032277 3.032741 3.952504 3.952149 2.972725 6 7 8 9 10 6 C 0.000000 7 C 3.624228 0.000000 8 C 3.901214 1.543060 0.000000 9 H 3.620925 2.177353 1.109890 0.000000 10 H 4.998435 2.176089 1.110978 1.768106 0.000000 11 H 3.166671 1.109904 2.177384 2.274093 2.879186 12 H 4.681531 1.110964 2.176058 2.877854 2.268894 13 H 4.419156 4.004147 3.500170 4.136960 4.126920 14 H 4.029568 3.500177 4.004140 4.763726 4.752617 15 H 3.826667 2.192171 3.542685 4.205771 4.204339 16 H 4.625401 3.542681 2.192173 2.503355 2.509161 17 O 2.260471 4.741730 4.346300 4.102954 5.374646 18 O 1.403494 4.345938 4.742965 4.706257 5.846730 19 C 2.288862 4.966399 4.967076 4.948022 6.039635 20 H 2.244998 4.051228 3.456510 2.740383 4.392838 21 H 1.067295 3.456079 4.053044 3.756689 5.087138 22 H 3.013977 6.026878 6.027548 5.930992 7.102133 23 H 2.972729 4.841683 4.842144 5.055467 5.849151 11 12 13 14 15 11 H 0.000000 12 H 1.768110 0.000000 13 H 4.762041 4.754335 0.000000 14 H 4.136224 4.127682 2.450943 0.000000 15 H 2.504001 2.508500 4.302124 2.491269 0.000000 16 H 4.204366 4.205737 2.491266 4.302126 5.019238 17 O 4.702632 5.845718 3.524595 4.260340 5.184767 18 O 4.100617 5.373993 4.259448 3.525743 3.894982 19 C 4.945148 6.039177 3.631693 3.632917 4.761255 20 H 3.752480 5.085007 4.405425 5.149657 5.220454 21 H 2.738146 4.391208 5.149244 4.406101 3.564356 22 H 5.928104 7.101604 4.560627 4.561952 5.722623 23 H 5.053000 5.849286 2.832520 2.833768 4.466722 16 17 18 19 20 16 H 0.000000 17 O 3.893918 0.000000 18 O 5.184491 2.333747 0.000000 19 C 4.760443 1.458408 1.458407 0.000000 20 H 3.563771 2.064849 3.321129 3.259493 0.000000 21 H 5.220804 3.321127 2.064845 3.259490 2.899328 22 H 5.721625 2.082349 2.082351 1.096786 3.922431 23 H 4.465951 2.083539 2.083535 1.098360 3.871500 21 22 23 21 H 0.000000 22 H 3.922411 0.000000 23 H 3.871516 1.869128 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438519 0.7852239 0.7610044 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7139975816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560972535022E-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166181 -0.000000095 0.000083052 2 6 0.000168739 -0.000000031 0.000084943 3 6 0.000160818 0.000000158 0.000077841 4 6 0.000158329 -0.000000305 0.000076417 5 6 -0.000230736 -0.000000102 -0.000120988 6 6 -0.000231078 0.000000320 -0.000121234 7 6 0.000133708 0.000000517 0.000058658 8 6 0.000138488 -0.000000219 0.000062208 9 1 0.000010912 -0.000000109 0.000006189 10 1 0.000011282 0.000000272 0.000003549 11 1 0.000009527 -0.000000591 0.000006609 12 1 0.000010265 0.000000136 0.000002115 13 1 0.000014813 -0.000000016 0.000007377 14 1 0.000015433 -0.000000049 0.000007708 15 1 0.000014191 -0.000000139 0.000007043 16 1 0.000013674 0.000000062 0.000006701 17 8 -0.000206539 0.000004441 -0.000094194 18 8 -0.000207295 -0.000004290 -0.000094581 19 6 -0.000096090 0.000000049 -0.000029955 20 1 -0.000024538 0.000001233 -0.000011189 21 1 -0.000024613 -0.000001259 -0.000011204 22 1 -0.000001231 -0.000000017 0.000005361 23 1 -0.000004239 0.000000035 -0.000012425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231078 RMS 0.000078965 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 = 0.009460039 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 11.08610 # 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 0.872465 -0.731507 1.554817 2 6 0 0.872752 0.730357 1.555841 3 6 0 1.548338 1.420908 0.625557 4 6 0 1.548432 -1.421020 0.624040 5 6 0 -1.174067 -0.672017 -1.395867 6 6 0 -1.174610 0.673440 -1.395100 7 6 0 2.350740 0.772079 -0.462689 8 6 0 2.352263 -0.770977 -0.462421 9 1 0 1.981843 -1.136927 -1.442614 10 1 0 3.399848 -1.132942 -0.386345 11 1 0 1.976883 1.137005 -1.441983 12 1 0 3.397810 1.136087 -0.389629 13 1 0 0.298518 -1.226422 2.335060 14 1 0 0.299577 1.224400 2.337204 15 1 0 1.551968 2.509576 0.609024 16 1 0 1.551665 -2.509665 0.605998 17 8 0 -1.992407 -1.167073 -0.368756 18 8 0 -1.993322 1.166666 -0.367403 19 6 0 -2.501369 -0.000815 0.343850 20 1 0 -0.715878 -1.448413 -1.967203 21 1 0 -0.717106 1.450862 -1.965587 22 1 0 -3.595596 -0.001204 0.269071 23 1 0 -2.075008 -0.001231 1.356103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439922 1.341159 0.000000 4 C 1.341159 2.439922 2.841928 0.000000 5 C 3.591430 3.855996 3.984719 3.471747 0.000000 6 C 3.855697 3.592073 3.472206 3.984801 1.345457 7 C 2.918287 2.502130 1.499702 2.575725 3.921798 8 C 2.502121 2.918277 2.575723 1.499699 3.649126 9 H 3.221751 3.702373 3.317797 2.130636 3.190313 10 H 3.211998 3.691908 3.312731 2.128757 4.706622 11 H 3.700255 3.220468 2.130486 3.315948 3.633617 12 H 3.694069 3.213314 2.128913 3.314591 5.018347 13 H 1.087720 2.183097 3.390104 2.127849 4.049159 14 H 2.183094 1.087720 2.127852 3.390106 4.438901 15 H 3.443961 2.126833 1.088800 3.930626 4.644717 16 H 2.126833 3.443961 3.930623 1.088800 3.848900 17 O 3.478123 3.938712 4.497019 3.686146 1.403467 18 O 3.938365 3.479025 3.687000 4.497010 2.260459 19 C 3.658293 3.658993 4.301254 4.300742 2.288855 20 H 3.929556 4.436511 4.481304 3.441277 1.067311 21 H 4.436521 3.930297 3.441971 4.481801 2.244996 22 H 4.706384 4.707132 5.348789 5.348169 3.014269 23 H 3.043088 3.043749 3.960406 3.959929 2.972371 6 7 8 9 10 6 C 0.000000 7 C 3.647905 0.000000 8 C 3.923654 1.543056 0.000000 9 H 3.639077 2.177301 1.109913 0.000000 10 H 5.020585 2.176135 1.110964 1.768179 0.000000 11 H 3.185749 1.109935 2.177349 2.273938 2.879560 12 H 4.704469 1.110943 2.176088 2.877556 2.269032 13 H 4.437756 4.004125 3.500171 4.136715 4.127109 14 H 4.050540 3.500181 4.004117 4.763707 4.752522 15 H 3.849953 2.192146 3.542668 4.206067 4.203970 16 H 4.644257 3.542662 2.192148 2.503252 2.509162 17 O 2.260456 4.757316 4.363694 4.116885 5.392392 18 O 1.403469 4.362987 4.758949 4.718534 5.863007 19 C 2.288855 4.979039 4.980057 4.957963 6.053038 20 H 2.244994 4.074100 3.483788 2.765848 4.420163 21 H 1.067310 3.482977 4.076408 3.775511 5.110711 22 H 3.014264 6.040890 6.041909 5.943700 7.116646 23 H 2.972375 4.846984 4.847708 5.057733 5.855847 11 12 13 14 15 11 H 0.000000 12 H 1.768186 0.000000 13 H 4.761171 4.755101 0.000000 14 H 4.135607 4.128252 2.450824 0.000000 15 H 2.504223 2.508169 4.302095 2.491338 0.000000 16 H 4.203955 4.206071 2.491334 4.302098 5.019242 17 O 4.713370 5.861691 3.544359 4.277213 5.199654 18 O 4.113166 5.391265 4.275828 3.546211 3.914831 19 C 4.953643 6.052342 3.647794 3.649645 4.775136 20 H 3.769776 5.107916 4.425804 5.167494 5.238870 21 H 2.762290 4.417608 5.166712 4.427069 3.591406 22 H 5.939339 7.115830 4.575325 4.577297 5.737334 23 H 5.053977 5.856006 2.844834 2.846644 4.474063 16 17 18 19 20 16 H 0.000000 17 O 3.913202 0.000000 18 O 5.199024 2.333739 0.000000 19 C 4.773902 1.458426 1.458424 0.000000 20 H 3.590177 2.064876 3.321124 3.259523 0.000000 21 H 5.238907 3.321121 2.064870 3.259518 2.899276 22 H 5.735869 2.082376 2.082378 1.096779 3.922769 23 H 4.472992 2.083542 2.083537 1.098380 3.871167 21 22 23 21 H 0.000000 22 H 3.922741 0.000000 23 H 3.871188 1.869178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413604 0.7782441 0.7549166 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2206536968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.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) = -0.561422478324E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135447 -0.000000129 0.000067008 2 6 0.000139361 -0.000000077 0.000069890 3 6 0.000133657 0.000000142 0.000064411 4 6 0.000129906 -0.000000352 0.000062271 5 6 -0.000194170 -0.000000083 -0.000100093 6 6 -0.000194663 0.000000379 -0.000100456 7 6 0.000110888 0.000000547 0.000048390 8 6 0.000118294 -0.000000032 0.000053876 9 1 0.000010038 -0.000000330 0.000005024 10 1 0.000009811 0.000000401 0.000003748 11 1 0.000007902 -0.000000761 0.000005699 12 1 0.000008207 0.000000220 0.000001542 13 1 0.000011832 -0.000000055 0.000005808 14 1 0.000012778 -0.000000050 0.000006313 15 1 0.000011844 -0.000000155 0.000005874 16 1 0.000011056 0.000000022 0.000005351 17 8 -0.000168828 0.000004595 -0.000077349 18 8 -0.000169933 -0.000004355 -0.000077956 19 6 -0.000077579 0.000000094 -0.000024693 20 1 -0.000021116 0.000001322 -0.000008870 21 1 -0.000021219 -0.000001375 -0.000008881 22 1 0.000000365 -0.000000016 0.000004505 23 1 -0.000003877 0.000000048 -0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194663 RMS 0.000065451 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 = 0.011386275 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 11.34395 # 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 0.882026 -0.731518 1.559459 2 6 0 0.882718 0.730341 1.560784 3 6 0 1.557929 1.420894 0.630236 4 6 0 1.557667 -1.421024 0.628447 5 6 0 -1.187781 -0.672007 -1.403444 6 6 0 -1.188374 0.673456 -1.402711 7 6 0 2.358668 0.772071 -0.459222 8 6 0 2.360971 -0.770980 -0.458385 9 1 0 1.990331 -1.137393 -1.438342 10 1 0 3.408725 -1.132470 -0.382490 11 1 0 1.982432 1.136392 -1.437867 12 1 0 3.405666 1.136682 -0.388519 13 1 0 0.308327 -1.226384 2.339910 14 1 0 0.310448 1.224327 2.342841 15 1 0 1.562202 2.509570 0.614153 16 1 0 1.560963 -2.509673 0.610422 17 8 0 -2.001556 -1.167061 -0.372745 18 8 0 -2.002547 1.166672 -0.371442 19 6 0 -2.507044 -0.000806 0.342372 20 1 0 -0.732186 -1.448373 -1.976922 21 1 0 -0.733556 1.450856 -1.975400 22 1 0 -3.601626 -0.001238 0.273034 23 1 0 -2.075593 -0.001182 1.352485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 1.341154 2.439914 2.841919 0.000000 5 C 3.614752 3.878168 4.006870 3.496726 0.000000 6 C 3.877494 3.615932 3.497674 4.006644 1.345464 7 C 2.918274 2.502118 1.499691 2.575712 3.943883 8 C 2.502105 2.918260 2.575710 1.499686 3.673768 9 H 3.221783 3.702701 3.318255 2.130554 3.212195 10 H 3.211874 3.691489 3.312208 2.128772 4.730987 11 H 3.699182 3.219652 2.130304 3.315186 3.649896 12 H 3.695070 3.214057 2.129030 3.315294 5.039958 13 H 1.087716 2.183056 3.390069 2.127873 4.069198 14 H 2.183052 1.087717 2.127878 3.390072 4.458186 15 H 3.443965 2.126844 1.088804 3.930623 4.664283 16 H 2.126844 3.443965 3.930618 1.088803 3.871468 17 O 3.498307 3.956981 4.513692 3.706069 1.403442 18 O 3.956294 3.499805 3.707422 4.513433 2.260446 19 C 3.674375 3.675539 4.316029 4.315175 2.288851 20 H 3.952916 4.457585 4.502731 3.468734 1.067327 21 H 4.457363 3.954248 3.470035 4.503046 2.244995 22 H 4.721369 4.722588 5.363866 5.362874 3.014491 23 H 3.053479 3.054523 3.968177 3.967463 2.972097 6 7 8 9 10 6 C 0.000000 7 C 3.671704 0.000000 8 C 3.946645 1.543053 0.000000 9 H 3.658499 2.177246 1.109932 0.000000 10 H 5.043366 2.176185 1.110956 1.768245 0.000000 11 H 3.204615 1.109969 2.177326 2.273799 2.880255 12 H 4.727407 1.110921 2.176107 2.876929 2.269162 13 H 4.456089 4.004105 3.500171 4.136695 4.127075 14 H 4.071743 3.500185 4.004093 4.764144 4.751972 15 H 3.873594 2.192121 3.542652 4.206706 4.203261 16 H 4.663033 3.542642 2.192126 2.502987 2.509340 17 O 2.260442 4.772763 4.381307 4.131772 5.410400 18 O 1.403445 4.379910 4.775180 4.731815 5.879459 19 C 2.288850 4.991498 4.993191 4.968818 6.066499 20 H 2.244991 4.097214 3.511757 2.792646 4.448499 21 H 1.067325 3.510185 4.100487 3.795659 5.135117 22 H 3.014484 6.054693 6.056405 5.957318 7.131228 23 H 2.972104 4.852100 4.853343 5.060774 5.862396 11 12 13 14 15 11 H 0.000000 12 H 1.768256 0.000000 13 H 4.759931 4.756249 0.000000 14 H 4.134854 4.128968 2.450713 0.000000 15 H 2.504595 2.507695 4.302068 2.491405 0.000000 16 H 4.203203 4.206746 2.491397 4.302072 5.019245 17 O 4.723615 5.877544 3.563366 4.294008 5.214591 18 O 4.125317 5.408323 4.291653 3.566595 3.934744 19 C 4.961640 6.065330 3.663130 3.666209 4.789011 20 H 3.786917 5.131018 4.446008 5.185630 5.257680 21 H 2.786471 4.444104 5.184114 4.448422 3.619001 22 H 5.950049 7.129842 4.589193 4.592431 5.752011 23 H 5.054474 5.862595 2.856432 2.859347 4.481357 16 17 18 19 20 16 H 0.000000 17 O 3.932018 0.000000 18 O 5.213269 2.333734 0.000000 19 C 4.786956 1.458445 1.458442 0.000000 20 H 3.616522 2.064902 3.321121 3.259554 0.000000 21 H 5.257099 3.321117 2.064893 3.259547 2.899230 22 H 5.749644 2.082402 2.082405 1.096775 3.923033 23 H 4.479701 2.083549 2.083541 1.098399 3.870925 21 22 23 21 H 0.000000 22 H 3.922990 0.000000 23 H 3.870955 1.869222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7389382 0.7713613 0.7488891 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7320905389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 0.000002 -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) = -0.561793595807E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107233 -0.000000153 0.000052200 2 6 0.000113816 -0.000000200 0.000057093 3 6 0.000110374 0.000000089 0.000053002 4 6 0.000104090 -0.000000446 0.000049401 5 6 -0.000162083 -0.000000049 -0.000081590 6 6 -0.000162842 0.000000479 -0.000082209 7 6 0.000089249 0.000000642 0.000038214 8 6 0.000101900 0.000000268 0.000047555 9 1 0.000009724 -0.000000654 0.000004042 10 1 0.000008635 0.000000715 0.000004336 11 1 0.000006086 -0.000001196 0.000005198 12 1 0.000005895 0.000000347 0.000000584 13 1 0.000008984 -0.000000092 0.000004304 14 1 0.000010585 -0.000000085 0.000005162 15 1 0.000009931 -0.000000210 0.000004955 16 1 0.000008612 -0.000000009 0.000004076 17 8 -0.000135120 0.000004969 -0.000062662 18 8 -0.000136877 -0.000004549 -0.000063628 19 6 -0.000060301 0.000000196 -0.000019655 20 1 -0.000018175 0.000001441 -0.000006759 21 1 -0.000018334 -0.000001563 -0.000006752 22 1 0.000002086 -0.000000023 0.000003878 23 1 -0.000003467 0.000000081 -0.000010746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162842 RMS 0.000053525 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 = 0.014411366 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 11.60179 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636819 -0.698940 1.451221 2 6 0 0.636307 0.697781 1.451617 3 6 0 1.015456 1.352454 0.274436 4 6 0 1.016759 -1.352702 0.273899 5 6 0 -0.571689 -0.706064 -0.948804 6 6 0 -0.571966 0.707343 -0.947843 7 6 0 2.119440 0.771939 -0.577992 8 6 0 2.120126 -0.770794 -0.578385 9 1 0 2.061005 -1.155861 -1.613478 10 1 0 3.091541 -1.136727 -0.183414 11 1 0 2.060092 1.157317 -1.612960 12 1 0 3.090438 1.138643 -0.182738 13 1 0 0.187034 -1.252990 2.269888 14 1 0 0.186137 1.251063 2.270568 15 1 0 0.871864 2.428717 0.185338 16 1 0 0.873463 -2.428905 0.183872 17 8 0 -1.710995 -1.163925 -0.249552 18 8 0 -1.711621 1.163621 -0.247812 19 6 0 -2.365533 -0.000718 0.323285 20 1 0 -0.271009 -1.406387 -1.706875 21 1 0 -0.272438 1.408714 -1.705502 22 1 0 -3.410963 -0.000791 -0.009838 23 1 0 -2.200395 -0.001507 1.408667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396721 0.000000 3 C 2.395079 1.399323 0.000000 4 C 1.399230 2.395046 2.705156 0.000000 5 C 2.687129 3.031841 2.872776 2.106255 0.000000 6 C 3.032210 2.686526 2.104766 2.874106 1.413408 7 C 2.911933 2.514855 1.510765 2.540811 3.092600 8 C 2.514888 2.911930 2.540823 1.510769 2.717954 9 H 3.410199 3.854940 3.308933 2.165961 2.752306 10 H 2.981502 3.473748 3.273496 2.135533 3.767035 11 H 3.854945 3.410274 2.166011 3.308924 3.292350 12 H 3.473727 2.981314 2.135479 3.273448 4.171448 13 H 1.086045 2.162619 3.384738 2.163875 3.351830 14 H 2.162627 1.086027 2.163930 3.384703 3.843046 15 H 3.382299 2.157565 1.089449 3.785230 3.632765 16 H 2.157534 3.382245 3.785107 1.089427 2.517855 17 O 2.936165 3.445251 3.747034 2.783932 1.413013 18 O 3.445434 2.935615 2.783048 3.748083 2.299251 19 C 3.282358 3.282085 3.642053 3.642829 2.309458 20 H 3.361280 3.902155 3.632050 2.363196 1.074957 21 H 3.903057 3.361345 2.362623 3.633934 2.265928 22 H 4.359661 4.359387 4.637378 4.638199 3.072546 23 H 2.921987 2.921939 3.668977 3.669266 2.950721 6 7 8 9 10 6 C 0.000000 7 C 2.717467 0.000000 8 C 3.093339 1.542733 0.000000 9 H 3.293499 2.189077 1.105979 0.000000 10 H 4.172078 2.177999 1.110656 1.762797 0.000000 11 H 2.751833 1.105982 2.188964 2.313179 2.893117 12 H 3.766246 1.110646 2.178070 2.893354 2.275370 13 H 3.843537 3.993112 3.475919 4.312972 3.803731 14 H 3.350898 3.475847 3.993088 4.939051 4.490539 15 H 2.516321 2.209985 3.518281 4.183180 4.216081 16 H 3.634019 3.518280 2.210099 2.502271 2.593163 17 O 2.299270 4.304378 3.865252 4.011027 4.803068 18 O 1.413169 3.865160 4.305059 4.634409 5.325985 19 C 2.309546 4.639427 4.639738 4.967861 5.597046 20 H 2.265957 3.425453 2.719374 2.347291 3.701405 21 H 1.075028 2.719897 3.427100 3.468497 4.484683 22 H 3.072656 5.612956 5.613297 5.817928 6.603260 23 H 2.950829 4.817262 4.817373 5.350274 5.641635 11 12 13 14 15 11 H 0.000000 12 H 1.762809 0.000000 13 H 4.939072 4.490549 0.000000 14 H 4.313036 3.803460 2.504053 0.000000 15 H 2.502442 2.592651 4.285943 2.491039 0.000000 16 H 4.183023 4.216252 2.491068 4.285893 4.857622 17 O 4.633373 5.325415 3.155633 3.972692 4.446051 18 O 4.011171 4.802565 3.972872 3.154580 2.909035 19 C 4.967519 5.596590 3.445729 3.445270 4.049929 20 H 3.466328 4.483246 4.005992 4.805317 4.426584 21 H 2.347863 3.701443 4.806194 4.005531 2.434155 22 H 5.817530 6.602759 4.439677 4.439203 4.927800 23 H 5.350220 5.641403 2.829793 2.829724 4.103815 16 17 18 19 20 16 H 0.000000 17 O 2.909888 0.000000 18 O 4.446937 2.327547 0.000000 19 C 4.050508 1.452451 1.452390 0.000000 20 H 2.435217 2.063041 3.287729 3.237975 0.000000 21 H 4.428333 3.287508 2.063051 3.237827 2.815101 22 H 4.928444 2.073701 2.073704 1.097221 3.836007 23 H 4.103777 2.083368 2.083350 1.097874 3.924643 21 22 23 21 H 0.000000 22 H 3.835665 0.000000 23 H 3.924767 1.864841 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9578361 1.0843993 0.9967617 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3063904460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= -0.012765 0.000003 -0.007464 Rot= 0.999999 -0.000011 0.001652 0.000004 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) = -0.737206031431E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-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 -0.001380199 0.005159449 0.003430773 2 6 -0.001381786 -0.005157697 0.003423500 3 6 -0.010174448 -0.002622987 -0.011352881 4 6 -0.010141202 0.002652383 -0.011372547 5 6 0.010706208 -0.007301671 0.009070865 6 6 0.010732189 0.007291287 0.009122276 7 6 0.000731725 0.000091237 0.000105513 8 6 0.000718356 -0.000111760 0.000143527 9 1 0.000220999 0.000030836 -0.000027772 10 1 -0.000087111 -0.000062781 0.000176768 11 1 0.000221172 -0.000019367 -0.000025121 12 1 -0.000081030 0.000053700 0.000175385 13 1 0.000797071 -0.000155584 0.000283477 14 1 0.000801764 0.000158580 0.000287690 15 1 -0.000015002 -0.000047335 0.000082262 16 1 -0.000014554 0.000060471 0.000069624 17 8 -0.000032795 0.000421724 -0.000677498 18 8 -0.000023442 -0.000420084 -0.000699541 19 6 0.000656663 -0.000005188 -0.000320588 20 1 -0.001162298 0.000711548 -0.000920236 21 1 -0.001165152 -0.000728025 -0.000918030 22 1 0.000061054 0.000001603 -0.000042804 23 1 0.000011817 -0.000000339 -0.000014639 ------------------------------------------------------------------- Cartesian Forces: Max 0.011372547 RMS 0.003939542 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 = 0.000018147 at pt 42 Maximum DWI gradient std dev = 0.033387727 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.25784 # 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 0.635279 -0.693052 1.455036 2 6 0 0.634767 0.691894 1.455432 3 6 0 1.003486 1.349258 0.261347 4 6 0 1.004811 -1.349472 0.260799 5 6 0 -0.559260 -0.714241 -0.938026 6 6 0 -0.559504 0.715498 -0.937014 7 6 0 2.120330 0.772070 -0.577824 8 6 0 2.121009 -0.770934 -0.578195 9 1 0 2.064105 -1.155323 -1.614020 10 1 0 3.090514 -1.137558 -0.181103 11 1 0 2.063195 1.156865 -1.613482 12 1 0 3.089446 1.139387 -0.180443 13 1 0 0.198096 -1.255661 2.274469 14 1 0 0.197253 1.253749 2.275188 15 1 0 0.872043 2.428381 0.186602 16 1 0 0.873606 -2.428506 0.185009 17 8 0 -1.711065 -1.163551 -0.250142 18 8 0 -1.711687 1.163245 -0.248419 19 6 0 -2.364728 -0.000721 0.322902 20 1 0 -0.286558 -1.398732 -1.722505 21 1 0 -0.287987 1.400953 -1.721154 22 1 0 -3.410147 -0.000776 -0.010438 23 1 0 -2.200246 -0.001509 1.408424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384946 0.000000 3 C 2.394055 1.412062 0.000000 4 C 1.411964 2.394004 2.698730 0.000000 5 C 2.674718 3.021847 2.852841 2.070512 0.000000 6 C 3.022155 2.674068 2.068975 2.854109 1.429740 7 C 2.912812 2.519416 1.511521 2.539412 3.085299 8 C 2.519422 2.912803 2.539469 1.511462 2.704910 9 H 3.416773 3.857040 3.303762 2.162116 2.744734 10 H 2.983742 3.472152 3.276538 2.142509 3.751398 11 H 3.857063 3.416846 2.162170 3.303760 3.291587 12 H 3.472112 2.983586 2.142535 3.276403 4.162082 13 H 1.085877 2.157423 3.389235 2.171280 3.344675 14 H 2.157441 1.085864 2.171334 3.389200 3.843182 15 H 3.377621 2.163704 1.089665 3.780913 3.631733 16 H 2.163693 3.377561 3.780767 1.089621 2.500603 17 O 2.938424 3.443050 3.734250 2.769768 1.414821 18 O 3.443232 2.937878 2.768867 3.735293 2.308376 19 C 3.280410 3.280139 3.629200 3.629983 2.314901 20 H 3.382977 3.913930 3.626477 2.367184 1.076244 21 H 3.914774 3.383037 2.366619 3.628265 2.271767 22 H 4.358019 4.357741 4.623486 4.624328 3.081722 23 H 2.919008 2.918959 3.661183 3.661481 2.950704 6 7 8 9 10 6 C 0.000000 7 C 2.704391 0.000000 8 C 3.085998 1.543003 0.000000 9 H 3.292664 2.188997 1.106312 0.000000 10 H 4.162674 2.178376 1.109971 1.762691 0.000000 11 H 2.744260 1.106309 2.188965 2.312189 2.893350 12 H 3.750589 1.109964 2.178394 2.893469 2.276945 13 H 3.843572 3.992775 3.474227 4.314210 3.796033 14 H 3.343746 3.474179 3.992741 4.941124 4.485831 15 H 2.499161 2.210415 3.518586 4.184040 4.215773 16 H 3.632836 3.518511 2.210439 2.504952 2.591383 17 O 2.308401 4.305066 3.866079 4.013993 4.802146 18 O 1.414979 3.865990 4.305736 4.636511 5.325351 19 C 2.314993 4.639424 4.639724 4.969842 5.595184 20 H 2.271886 3.437410 2.738605 2.365721 3.721391 21 H 1.076311 2.739104 3.438998 3.475394 4.497785 22 H 3.081844 5.612967 5.613304 5.819956 6.601515 23 H 2.950799 4.817778 4.817875 5.352677 5.639978 11 12 13 14 15 11 H 0.000000 12 H 1.762696 0.000000 13 H 4.941158 4.485840 0.000000 14 H 4.314265 3.795786 2.509410 0.000000 15 H 2.505174 2.590966 4.287838 2.489437 0.000000 16 H 4.183847 4.215846 2.489523 4.287809 4.856887 17 O 4.635522 5.324781 3.166551 3.982752 4.445803 18 O 4.014121 4.801674 3.982881 3.165570 2.909548 19 C 4.969516 5.594749 3.457102 3.456712 4.049172 20 H 3.473370 4.496377 4.028792 4.821958 4.431008 21 H 2.366269 3.721460 4.822746 4.028384 2.457806 22 H 5.819567 6.601030 4.451399 4.450984 4.927147 23 H 5.352633 5.639769 2.841650 2.841646 4.103190 16 17 18 19 20 16 H 0.000000 17 O 2.910326 0.000000 18 O 4.446603 2.326797 0.000000 19 C 4.049686 1.451836 1.451787 0.000000 20 H 2.458664 2.062131 3.281409 3.233715 0.000000 21 H 4.432551 3.281114 2.062129 3.233529 2.799685 22 H 4.927739 2.072772 2.072764 1.097277 3.826521 23 H 4.103124 2.083382 2.083380 1.097913 3.926468 21 22 23 21 H 0.000000 22 H 3.826131 0.000000 23 H 3.926563 1.864680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9607129 1.0870030 0.9989304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4168521450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= -0.000038 0.000000 -0.000185 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112105799323E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.15D-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=4.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002605988 0.008987793 0.006267914 2 6 -0.002602327 -0.008988719 0.006265896 3 6 -0.021239751 -0.005852290 -0.022616371 4 6 -0.021214154 0.005878627 -0.022607884 5 6 0.021897385 -0.014044275 0.018786355 6 6 0.021936136 0.014020074 0.018832519 7 6 0.001435029 0.000206713 0.000263571 8 6 0.001434952 -0.000205574 0.000270506 9 1 0.000489082 0.000088525 -0.000079264 10 1 -0.000189294 -0.000133572 0.000378352 11 1 0.000489606 -0.000085468 -0.000078690 12 1 -0.000188720 0.000130339 0.000378424 13 1 0.001691977 -0.000390643 0.000637334 14 1 0.001694230 0.000391674 0.000638852 15 1 0.000005278 -0.000130126 0.000157649 16 1 -0.000000351 0.000132418 0.000150361 17 8 -0.000052953 0.000965945 -0.001412489 18 8 -0.000046364 -0.000966945 -0.001423298 19 6 0.001497605 0.000001173 -0.000691796 20 1 -0.002292017 0.001351008 -0.001995004 21 1 -0.002291361 -0.001357331 -0.001994150 22 1 0.000131086 0.000000896 -0.000095885 23 1 0.000020913 -0.000000243 -0.000032903 ------------------------------------------------------------------- Cartesian Forces: Max 0.022616371 RMS 0.007941194 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 = 0.000013100 at pt 13 Maximum DWI gradient std dev = 0.010893912 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.51563 # 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 0.633800 -0.688027 1.458589 2 6 0 0.633291 0.686868 1.458984 3 6 0 0.991164 1.345876 0.248325 4 6 0 0.992502 -1.346077 0.247783 5 6 0 -0.546645 -0.722213 -0.927123 6 6 0 -0.546869 0.723456 -0.926088 7 6 0 2.121129 0.772177 -0.577667 8 6 0 2.121808 -0.771040 -0.578036 9 1 0 2.067524 -1.154684 -1.614594 10 1 0 3.089135 -1.138546 -0.178402 11 1 0 2.066617 1.156241 -1.614054 12 1 0 3.088067 1.140359 -0.177740 13 1 0 0.209836 -1.258586 2.279108 14 1 0 0.209002 1.256682 2.279835 15 1 0 0.872106 2.427711 0.187610 16 1 0 0.873632 -2.427821 0.185975 17 8 0 -1.711074 -1.163121 -0.250750 18 8 0 -1.711692 1.162814 -0.249030 19 6 0 -2.363828 -0.000720 0.322502 20 1 0 -0.301773 -1.390137 -1.736879 21 1 0 -0.303194 1.392328 -1.735521 22 1 0 -3.409224 -0.000771 -0.011123 23 1 0 -2.200098 -0.001510 1.408194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374895 0.000000 3 C 2.393576 1.424099 0.000000 4 C 1.423990 2.393513 2.691953 0.000000 5 C 2.661999 3.011854 2.832583 2.034351 0.000000 6 C 3.012134 2.661331 2.032781 2.833832 1.445670 7 C 2.913877 2.523665 1.512684 2.538142 3.077716 8 C 2.523668 2.913868 2.538220 1.512606 2.691632 9 H 3.423125 3.859433 3.298760 2.158877 2.737430 10 H 2.985192 3.470495 3.279623 2.149552 3.735346 11 H 3.859458 3.423199 2.158938 3.298750 3.290835 12 H 3.470446 2.985037 2.149598 3.279455 4.152334 13 H 1.085604 2.153302 3.393785 2.178647 3.337646 14 H 2.153320 1.085590 2.178707 3.393738 3.843385 15 H 3.373425 2.168861 1.090059 3.776187 3.630083 16 H 2.168859 3.373367 3.776041 1.090009 2.482997 17 O 2.940406 3.441176 3.721052 2.755237 1.416960 18 O 3.441353 2.939861 2.754325 3.722099 2.317428 19 C 3.278546 3.278276 3.615909 3.616700 2.320403 20 H 3.402832 3.924516 3.619183 2.369804 1.077863 21 H 3.925324 3.402872 2.369213 3.620937 2.276853 22 H 4.356423 4.356144 4.609142 4.609997 3.090938 23 H 2.916303 2.916254 3.653067 3.653369 2.950767 6 7 8 9 10 6 C 0.000000 7 C 2.691093 0.000000 8 C 3.078392 1.543217 0.000000 9 H 3.291885 2.188809 1.106609 0.000000 10 H 4.152905 2.178833 1.109275 1.762555 0.000000 11 H 2.736952 1.106604 2.188787 2.310925 2.893560 12 H 3.734515 1.109266 2.178839 2.893662 2.278906 13 H 3.843746 3.992268 3.472263 4.315405 3.787364 14 H 3.336707 3.472217 3.992231 4.943214 4.480537 15 H 2.481592 2.210543 3.518519 4.184557 4.215136 16 H 3.631123 3.518435 2.210561 2.507649 2.589103 17 O 2.317461 4.305581 3.866759 4.017206 4.800817 18 O 1.417129 3.866667 4.306247 4.638754 5.324396 19 C 2.320506 4.639236 4.639536 4.972007 5.592885 20 H 2.277000 3.448162 2.756799 2.384105 3.740375 21 H 1.077937 2.757273 3.449720 3.481694 4.509750 22 H 3.091075 5.612773 5.613112 5.822148 6.599332 23 H 2.950867 4.818219 4.818315 5.355339 5.637918 11 12 13 14 15 11 H 0.000000 12 H 1.762558 0.000000 13 H 4.943251 4.480542 0.000000 14 H 4.315459 3.787113 2.515268 0.000000 15 H 2.507884 2.588676 4.289726 2.487654 0.000000 16 H 4.184353 4.215201 2.487758 4.289702 4.855532 17 O 4.637777 5.323824 3.177923 3.993244 4.445115 18 O 4.017331 4.800342 3.993362 3.176954 2.909747 19 C 4.971684 5.592448 3.469047 3.468670 4.048054 20 H 3.479712 4.508363 4.050580 4.837409 4.433690 21 H 2.384637 3.740431 4.838160 4.050164 2.480278 22 H 5.821761 6.598844 4.463727 4.463322 4.926135 23 H 5.355298 5.637707 2.854210 2.854219 4.102362 16 17 18 19 20 16 H 0.000000 17 O 2.910481 0.000000 18 O 4.445874 2.325936 0.000000 19 C 4.048531 1.451165 1.451118 0.000000 20 H 2.481075 2.060642 3.274008 3.228560 0.000000 21 H 4.435155 3.273681 2.060631 3.228351 2.782465 22 H 4.926690 2.071761 2.071749 1.097341 3.816389 23 H 4.102270 2.083406 2.083407 1.097969 3.927264 21 22 23 21 H 0.000000 22 H 3.815979 0.000000 23 H 3.927337 1.864524 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9637100 1.0897194 1.0011481 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5422513695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.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) = -0.173375892737E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.98D-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=2.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.91D-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=9.73D-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 -0.003401527 0.010453880 0.007927480 2 6 -0.003397770 -0.010455375 0.007921831 3 6 -0.030359324 -0.008532524 -0.031008515 4 6 -0.030333643 0.008560548 -0.030995573 5 6 0.030718244 -0.018593022 0.026362605 6 6 0.030756048 0.018559825 0.026407085 7 6 0.001772821 0.000223989 0.000295829 8 6 0.001776009 -0.000219295 0.000298662 9 1 0.000746296 0.000142455 -0.000125058 10 1 -0.000340083 -0.000229751 0.000611481 11 1 0.000746999 -0.000140269 -0.000124715 12 1 -0.000340577 0.000227720 0.000612218 13 1 0.002463186 -0.000603018 0.000909858 14 1 0.002464141 0.000604586 0.000910830 15 1 -0.000027592 -0.000202801 0.000170670 16 1 -0.000035006 0.000205071 0.000163589 17 8 0.000149535 0.001430167 -0.001978758 18 8 0.000159362 -0.001430560 -0.001986080 19 6 0.002334233 0.000002568 -0.001010356 20 1 -0.003043060 0.001938230 -0.002586738 21 1 -0.003040614 -0.001943101 -0.002584408 22 1 0.000199304 0.000000961 -0.000146400 23 1 0.000033019 -0.000000284 -0.000045534 ------------------------------------------------------------------- Cartesian Forces: Max 0.031008515 RMS 0.010988109 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 = 0.000017662 at pt 28 Maximum DWI gradient std dev = 0.006636423 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.77343 # 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 0.632429 -0.683976 1.461734 2 6 0 0.631921 0.682817 1.462126 3 6 0 0.978332 1.342242 0.235458 4 6 0 0.979678 -1.342431 0.234920 5 6 0 -0.533786 -0.729738 -0.916028 6 6 0 -0.533997 0.730967 -0.914977 7 6 0 2.121796 0.772254 -0.577562 8 6 0 2.122477 -0.771114 -0.577930 9 1 0 2.071410 -1.153957 -1.615227 10 1 0 3.087207 -1.139809 -0.175080 11 1 0 2.070506 1.155523 -1.614685 12 1 0 3.086136 1.141614 -0.174414 13 1 0 0.222292 -1.261764 2.283747 14 1 0 0.221460 1.259867 2.284477 15 1 0 0.871776 2.426712 0.188237 16 1 0 0.873266 -2.426811 0.186570 17 8 0 -1.710976 -1.162657 -0.251370 18 8 0 -1.711591 1.162351 -0.249652 19 6 0 -2.362798 -0.000719 0.322070 20 1 0 -0.316268 -1.380728 -1.749617 21 1 0 -0.317675 1.382900 -1.748245 22 1 0 -3.408175 -0.000766 -0.011883 23 1 0 -2.199917 -0.001511 1.407963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366793 0.000000 3 C 2.393524 1.435115 0.000000 4 C 1.434997 2.393449 2.684673 0.000000 5 C 2.648755 3.001633 2.811675 1.997661 0.000000 6 C 3.001895 2.648076 1.996071 2.812909 1.460705 7 C 2.915055 2.527460 1.514397 2.537017 3.069634 8 C 2.527462 2.915047 2.537113 1.514305 2.678013 9 H 3.429174 3.862119 3.294065 2.156489 2.730546 10 H 2.985444 3.468550 3.282754 2.156579 3.718703 11 H 3.862146 3.429248 2.156557 3.294043 3.290086 12 H 3.468491 2.985285 2.156638 3.282560 4.141954 13 H 1.085245 2.150407 3.398224 2.185825 3.330656 14 H 2.150425 1.085231 2.185891 3.398166 3.843456 15 H 3.369787 2.172900 1.090716 3.770977 3.627421 16 H 2.172906 3.369729 3.770834 1.090661 2.464868 17 O 2.942008 3.439623 3.707276 2.740149 1.419495 18 O 3.439796 2.941460 2.739229 3.708325 2.326216 19 C 3.276745 3.276475 3.601970 3.602767 2.325863 20 H 3.420272 3.933519 3.609858 2.370513 1.079802 21 H 3.934290 3.420282 2.369887 3.611579 2.280905 22 H 4.354860 4.354580 4.594159 4.595023 3.100160 23 H 2.913904 2.913854 3.644407 3.644711 2.950803 6 7 8 9 10 6 C 0.000000 7 C 2.677460 0.000000 8 C 3.070294 1.543368 0.000000 9 H 3.291115 2.188510 1.106870 0.000000 10 H 4.142508 2.179448 1.108570 1.762404 0.000000 11 H 2.730069 1.106865 2.188491 2.309481 2.893906 12 H 3.717853 1.108560 2.179447 2.894003 2.281423 13 H 3.843799 3.991545 3.469962 4.316579 3.777359 14 H 3.329709 3.469915 3.991507 4.945357 4.474413 15 H 2.463500 2.210482 3.518147 4.184829 4.214286 16 H 3.628410 3.518059 2.210502 2.510414 2.586252 17 O 2.326255 4.305859 3.867209 4.020774 4.798844 18 O 1.419674 3.867112 4.306522 4.641247 5.322965 19 C 2.325975 4.638794 4.639095 4.974462 5.589923 20 H 2.281071 3.457340 2.773438 2.402185 3.757772 21 H 1.079883 2.773880 3.458867 3.487272 4.520192 22 H 3.100308 5.612320 5.612661 5.824639 6.596517 23 H 2.950909 4.818529 4.818625 5.358361 5.635195 11 12 13 14 15 11 H 0.000000 12 H 1.762406 0.000000 13 H 4.945396 4.474414 0.000000 14 H 4.316633 3.777102 2.521631 0.000000 15 H 2.510658 2.585805 4.291602 2.485691 0.000000 16 H 4.184617 4.214351 2.485811 4.291580 4.853524 17 O 4.640279 5.322393 3.189697 4.004179 4.443808 18 O 4.020897 4.798361 4.004291 3.188731 2.909319 19 C 4.974143 5.589481 3.481537 3.481164 4.046331 20 H 3.485322 4.518830 4.070900 4.851372 4.434335 21 H 2.402696 3.757804 4.852089 4.070461 2.500860 22 H 5.824254 6.596024 4.476642 4.476239 4.924498 23 H 5.358324 5.634980 2.867460 2.867476 4.101133 16 17 18 19 20 16 H 0.000000 17 O 2.910014 0.000000 18 O 4.444531 2.325008 0.000000 19 C 4.046776 1.450450 1.450403 0.000000 20 H 2.501620 2.058520 3.265589 3.222514 0.000000 21 H 4.435736 3.265238 2.058500 3.222287 2.763629 22 H 4.925020 2.070708 2.070694 1.097424 3.805772 23 H 4.101016 2.083436 2.083440 1.098041 3.926917 21 22 23 21 H 0.000000 22 H 3.805349 0.000000 23 H 3.926968 1.864363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9670054 1.0926353 1.0034729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6914301313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000005 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) = -0.250556726017E-01 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.35D-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 -0.003717866 0.009909123 0.008227797 2 6 -0.003716050 -0.009909628 0.008219125 3 6 -0.037061692 -0.010671015 -0.036086415 4 6 -0.037043448 0.010702758 -0.036077383 5 6 0.036723013 -0.020613148 0.031546351 6 6 0.036751531 0.020570597 0.031582912 7 6 0.001661865 0.000176349 0.000208919 8 6 0.001667349 -0.000169796 0.000210065 9 1 0.000988500 0.000181038 -0.000156042 10 1 -0.000537011 -0.000333219 0.000873956 11 1 0.000989262 -0.000179021 -0.000155764 12 1 -0.000538106 0.000331695 0.000875090 13 1 0.003056015 -0.000768796 0.001068407 14 1 0.003055985 0.000770814 0.001068815 15 1 -0.000135858 -0.000305595 0.000097176 16 1 -0.000144182 0.000307706 0.000090164 17 8 0.000625044 0.001803518 -0.002361750 18 8 0.000638932 -0.001803135 -0.002367394 19 6 0.003124362 0.000003047 -0.001272016 20 1 -0.003352095 0.002414639 -0.002675274 21 1 -0.003347653 -0.002418730 -0.002671417 22 1 0.000264776 0.000001061 -0.000189644 23 1 0.000047327 -0.000000263 -0.000055677 ------------------------------------------------------------------- Cartesian Forces: Max 0.037061692 RMS 0.012959311 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 = 0.000015449 at pt 45 Maximum DWI gradient std dev = 0.004609265 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03123 # 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 0.631170 -0.680799 1.464441 2 6 0 0.630662 0.679640 1.464830 3 6 0 0.965015 1.338362 0.222776 4 6 0 0.966365 -1.338540 0.222239 5 6 0 -0.520731 -0.736758 -0.904756 6 6 0 -0.520936 0.737972 -0.903695 7 6 0 2.122289 0.772299 -0.577512 8 6 0 2.122972 -0.771157 -0.577880 9 1 0 2.075806 -1.153194 -1.615889 10 1 0 3.084641 -1.141341 -0.171033 11 1 0 2.074905 1.154768 -1.615345 12 1 0 3.083565 1.143140 -0.170362 13 1 0 0.235424 -1.265157 2.288295 14 1 0 0.234591 1.263270 2.289026 15 1 0 0.870916 2.425357 0.188365 16 1 0 0.872373 -2.425447 0.186670 17 8 0 -1.710738 -1.162162 -0.251999 18 8 0 -1.711350 1.161856 -0.250282 19 6 0 -2.361624 -0.000718 0.321606 20 1 0 -0.329674 -1.370652 -1.760474 21 1 0 -0.331060 1.372810 -1.759084 22 1 0 -3.406987 -0.000762 -0.012717 23 1 0 -2.199694 -0.001512 1.407722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360439 0.000000 3 C 2.393783 1.445132 0.000000 4 C 1.445007 2.393696 2.676903 0.000000 5 C 2.634977 2.991125 2.790142 1.960539 0.000000 6 C 2.991375 2.634291 1.958942 2.791361 1.474731 7 C 2.916248 2.530751 1.516632 2.536022 3.061029 8 C 2.530754 2.916242 2.536137 1.516528 2.664057 9 H 3.434904 3.865042 3.289741 2.154978 2.724176 10 H 2.984358 3.466126 3.285852 2.163479 3.701452 11 H 3.865070 3.434977 2.155053 3.289706 3.289398 12 H 3.466060 2.984195 2.163544 3.285636 4.130896 13 H 1.084816 2.148615 3.402497 2.192771 3.323635 14 H 2.148631 1.084802 2.192840 3.402428 3.843288 15 H 3.366608 2.175917 1.091603 3.765260 3.623613 16 H 2.175931 3.366553 3.765122 1.091542 2.446143 17 O 2.943197 3.438297 3.692924 2.724499 1.422384 18 O 3.438466 2.942645 2.723575 3.693970 2.334662 19 C 3.274965 3.274694 3.587398 3.588196 2.331224 20 H 3.434996 3.940625 3.598369 2.368945 1.081932 21 H 3.941359 3.434970 2.368284 3.600052 2.283885 22 H 4.353293 4.353011 4.578549 4.579418 3.109324 23 H 2.911776 2.911726 3.635209 3.635511 2.950772 6 7 8 9 10 6 C 0.000000 7 C 2.663496 0.000000 8 C 3.061679 1.543457 0.000000 9 H 3.290410 2.188129 1.107085 0.000000 10 H 4.131439 2.180221 1.107866 1.762242 0.000000 11 H 2.723703 1.107079 2.188112 2.307962 2.894429 12 H 3.700589 1.107856 2.180216 2.894524 2.284481 13 H 3.843619 3.990531 3.467252 4.317661 3.765854 14 H 3.322683 3.467203 3.990493 4.947497 4.467306 15 H 2.444814 2.210227 3.517453 4.184867 4.213202 16 H 3.624558 3.517363 2.210251 2.513185 2.582830 17 O 2.334705 4.305833 3.867353 4.024699 4.796108 18 O 1.422572 3.867250 4.306493 4.644016 5.320951 19 C 2.331343 4.638043 4.638346 4.977236 5.586190 20 H 2.284064 3.464645 2.788081 2.419614 3.773123 21 H 1.082018 2.788485 3.466138 3.492020 4.528783 22 H 3.109480 5.611552 5.611896 5.827460 6.592967 23 H 2.950884 4.818660 4.818757 5.361762 5.631685 11 12 13 14 15 11 H 0.000000 12 H 1.762244 0.000000 13 H 4.947539 4.467303 0.000000 14 H 4.317713 3.765591 2.528427 0.000000 15 H 2.513435 2.582359 4.293420 2.483573 0.000000 16 H 4.184648 4.213271 2.483707 4.293401 4.850804 17 O 4.643057 5.320378 3.201757 4.015449 4.441751 18 O 4.024820 4.795617 4.015557 3.200789 2.908082 19 C 4.976919 5.585743 3.494472 3.494100 4.043873 20 H 3.490102 4.527450 4.089376 4.863578 4.432728 21 H 2.420098 3.773122 4.864263 4.088906 2.518960 22 H 5.827076 6.592468 4.490046 4.489642 4.922088 23 H 5.361728 5.631465 2.881321 2.881339 4.099412 16 17 18 19 20 16 H 0.000000 17 O 2.908742 0.000000 18 O 4.442441 2.324019 0.000000 19 C 4.044286 1.449699 1.449652 0.000000 20 H 2.519698 2.055798 3.256272 3.215680 0.000000 21 H 4.434068 3.255902 2.055769 3.215438 2.743463 22 H 4.922578 2.069629 2.069615 1.097523 3.794879 23 H 4.099271 2.083472 2.083478 1.098121 3.925428 21 22 23 21 H 0.000000 22 H 3.794447 0.000000 23 H 3.925457 1.864190 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9706749 1.0957803 1.0059301 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8688080930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337484049541E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003710534 0.008408150 0.007625388 2 6 -0.003711330 -0.008406925 0.007614937 3 6 -0.041709806 -0.012303895 -0.038688002 4 6 -0.041705747 0.012340614 -0.038688489 5 6 0.040431367 -0.020842708 0.034843351 6 6 0.040445050 0.020790051 0.034867366 7 6 0.001206884 0.000096863 0.000060839 8 6 0.001213877 -0.000089024 0.000060986 9 1 0.001207788 0.000199200 -0.000170905 10 1 -0.000758137 -0.000429233 0.001147508 11 1 0.001208460 -0.000197121 -0.000170613 12 1 -0.000759556 0.000427893 0.001148806 13 1 0.003493598 -0.000888357 0.001130815 14 1 0.003492716 0.000890758 0.001130796 15 1 -0.000298939 -0.000419933 -0.000036988 16 1 -0.000307652 0.000421945 -0.000043822 17 8 0.001313805 0.002092577 -0.002595617 18 8 0.001331564 -0.002091531 -0.002600633 19 6 0.003849153 0.000003101 -0.001480406 20 1 -0.003314024 0.002754134 -0.002435226 21 1 -0.003307724 -0.002757491 -0.002430525 22 1 0.000325484 0.000001123 -0.000225605 23 1 0.000063704 -0.000000189 -0.000063959 ------------------------------------------------------------------- Cartesian Forces: Max 0.041709806 RMS 0.014121331 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 = 0.000011423 at pt 45 Maximum DWI gradient std dev = 0.003373796 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28902 # 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 0.630019 -0.678352 1.466708 2 6 0 0.629511 0.677194 1.467093 3 6 0 0.951262 1.334262 0.210294 4 6 0 0.952610 -1.334427 0.209755 5 6 0 -0.507545 -0.743256 -0.893329 6 6 0 -0.507747 0.744451 -0.892263 7 6 0 2.122569 0.772315 -0.577516 8 6 0 2.123255 -0.771171 -0.577884 9 1 0 2.080727 -1.152445 -1.616544 10 1 0 3.081373 -1.143119 -0.166189 11 1 0 2.079828 1.154027 -1.615999 12 1 0 3.080292 1.144913 -0.165514 13 1 0 0.249212 -1.268729 2.292670 14 1 0 0.248374 1.266851 2.293400 15 1 0 0.869426 2.423642 0.187914 16 1 0 0.870849 -2.423724 0.186193 17 8 0 -1.710332 -1.161636 -0.252632 18 8 0 -1.710939 1.161330 -0.250917 19 6 0 -2.360299 -0.000717 0.321110 20 1 0 -0.341698 -1.360079 -1.769361 21 1 0 -0.343058 1.362225 -1.767952 22 1 0 -3.405649 -0.000758 -0.013628 23 1 0 -2.199419 -0.001513 1.407468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355547 0.000000 3 C 2.394241 1.454238 0.000000 4 C 1.454108 2.394142 2.668689 0.000000 5 C 2.620695 2.980297 2.768064 1.923105 0.000000 6 C 2.980541 2.620008 1.921514 2.769264 1.487707 7 C 2.917361 2.533515 1.519338 2.535145 3.051916 8 C 2.533520 2.917356 2.535278 1.519224 2.649790 9 H 3.440314 3.868129 3.285838 2.154329 2.718386 10 H 2.981861 3.463059 3.288849 2.170153 3.683606 11 H 3.868158 3.440385 2.154412 3.285788 3.288835 12 H 3.462987 2.981693 2.170219 3.288614 4.119158 13 H 1.084330 2.147748 3.406571 2.199459 3.316533 14 H 2.147763 1.084317 2.199529 3.406490 3.842810 15 H 3.363778 2.178059 1.092679 3.759053 3.618616 16 H 2.178082 3.363724 3.758923 1.092615 2.426790 17 O 2.943967 3.437094 3.678028 2.708306 1.425564 18 O 3.437259 2.943408 2.707385 3.679065 2.342712 19 C 3.273162 3.272889 3.572238 3.573031 2.336435 20 H 3.446901 3.945677 3.584724 2.364908 1.084162 21 H 3.946373 3.446836 2.364213 3.586365 2.285841 22 H 4.351683 4.351398 4.562355 4.563222 3.118363 23 H 2.909870 2.909818 3.625508 3.625806 2.950642 6 7 8 9 10 6 C 0.000000 7 C 2.649228 0.000000 8 C 3.052559 1.543486 0.000000 9 H 3.289832 2.187699 1.107245 0.000000 10 H 4.119696 2.181143 1.107172 1.762075 0.000000 11 H 2.717921 1.107239 2.187683 2.306472 2.895155 12 H 3.682738 1.107162 2.181134 2.895250 2.288032 13 H 3.843134 3.989147 3.464055 4.318555 3.752719 14 H 3.315580 3.464005 3.989108 4.949563 4.459083 15 H 2.425505 2.209781 3.516442 4.184700 4.211874 16 H 3.619520 3.516350 2.209811 2.515913 2.578864 17 O 2.342756 4.305444 3.867123 4.028954 4.792521 18 O 1.425757 3.867012 4.306101 4.647066 5.318263 19 C 2.336557 4.636940 4.637245 4.980331 5.581608 20 H 2.286027 3.469901 2.800432 2.436105 3.786113 21 H 1.084250 2.800794 3.471359 3.495886 4.535320 22 H 3.118520 5.610419 5.610766 5.830613 6.588605 23 H 2.950759 4.818563 4.818662 5.365533 5.627293 11 12 13 14 15 11 H 0.000000 12 H 1.762078 0.000000 13 H 4.949606 4.459074 0.000000 14 H 4.318606 3.752450 2.535580 0.000000 15 H 2.516168 2.578369 4.295145 2.481319 0.000000 16 H 4.184475 4.211948 2.481469 4.295129 4.847367 17 O 4.646115 5.317691 3.214008 4.026954 4.438857 18 O 4.029072 4.792020 4.027060 3.213034 2.905905 19 C 4.980016 5.581156 3.507770 3.507396 4.040592 20 H 3.494000 4.534019 4.105802 4.873907 4.428802 21 H 2.436558 3.786074 4.874562 4.105298 2.534194 22 H 5.830230 6.588099 4.503861 4.503453 4.918801 23 H 5.365499 5.627069 2.895723 2.895740 4.097133 16 17 18 19 20 16 H 0.000000 17 O 2.906532 0.000000 18 O 4.439516 2.322967 0.000000 19 C 4.040976 1.448920 1.448875 0.000000 20 H 2.534917 2.052561 3.246228 3.208221 0.000000 21 H 4.430086 3.245845 2.052524 3.207967 2.722304 22 H 4.919261 2.068540 2.068525 1.097636 3.783933 23 H 4.096970 2.083512 2.083520 1.098206 3.922890 21 22 23 21 H 0.000000 22 H 3.783495 0.000000 23 H 3.922901 1.864002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9747603 1.0991717 1.0085374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0771773839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000063 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) = -0.429772625508E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=3.28D-06 Max=4.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-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 -0.003520562 0.006708685 0.006556245 2 6 -0.003523763 -0.006705431 0.006545323 3 6 -0.044687041 -0.013443812 -0.039609067 4 6 -0.044702556 0.013486745 -0.039623284 5 6 0.042370095 -0.020011115 0.036717496 6 6 0.042365393 0.019947737 0.036725777 7 6 0.000519374 0.000009076 -0.000095118 8 6 0.000526912 -0.000000240 -0.000095706 9 1 0.001396577 0.000196403 -0.000169235 10 1 -0.000984677 -0.000508330 0.001414590 11 1 0.001396999 -0.000194149 -0.000168878 12 1 -0.000986149 0.000506965 0.001415814 13 1 0.003809172 -0.000967233 0.001121376 14 1 0.003807538 0.000969938 0.001121086 15 1 -0.000491081 -0.000527363 -0.000201606 16 1 -0.000499886 0.000529416 -0.000208200 17 8 0.002146563 0.002310171 -0.002716565 18 8 0.002167368 -0.002308713 -0.002721568 19 6 0.004499147 0.000002937 -0.001639185 20 1 -0.003040141 0.002960497 -0.002023949 21 1 -0.003032478 -0.002963251 -0.002019215 22 1 0.000381076 0.000001141 -0.000255468 23 1 0.000082121 -0.000000076 -0.000070663 ------------------------------------------------------------------- Cartesian Forces: Max 0.044702556 RMS 0.014709947 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 = 0.000008357 at pt 45 Maximum DWI gradient std dev = 0.002542980 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54681 # 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 0.628973 -0.676485 1.468550 2 6 0 0.628463 0.675329 1.468932 3 6 0 0.937131 1.329977 0.198017 4 6 0 0.938472 -1.330128 0.197472 5 6 0 -0.494292 -0.749240 -0.881776 6 6 0 -0.494499 0.750414 -0.880710 7 6 0 2.122604 0.772304 -0.577565 8 6 0 2.123292 -0.771156 -0.577934 9 1 0 2.086166 -1.151759 -1.617153 10 1 0 3.077362 -1.145110 -0.160504 11 1 0 2.085268 1.153350 -1.616607 12 1 0 3.076275 1.146898 -0.159824 13 1 0 0.263655 -1.272443 2.296806 14 1 0 0.262809 1.270575 2.297535 15 1 0 0.867241 2.421594 0.186850 16 1 0 0.868632 -2.421667 0.185106 17 8 0 -1.709731 -1.161080 -0.253268 18 8 0 -1.710332 1.160774 -0.251554 19 6 0 -2.358816 -0.000716 0.320584 20 1 0 -0.352149 -1.349174 -1.776319 21 1 0 -0.353480 1.351311 -1.774894 22 1 0 -3.404147 -0.000754 -0.014617 23 1 0 -2.199078 -0.001513 1.407198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351814 0.000000 3 C 2.394808 1.462554 0.000000 4 C 1.462422 2.394697 2.660105 0.000000 5 C 2.605964 2.969142 2.745554 1.885475 0.000000 6 C 2.969386 2.605283 1.883908 2.746732 1.499655 7 C 2.918307 2.535747 1.522457 2.534378 3.042332 8 C 2.535754 2.918303 2.534529 1.522335 2.635251 9 H 3.445412 3.871314 3.282398 2.154503 2.713220 10 H 2.977924 3.459214 3.291683 2.176518 3.665195 11 H 3.871342 3.445481 2.154595 3.282330 3.288458 12 H 3.459135 2.977752 2.176581 3.291432 4.106763 13 H 1.083804 2.147621 3.410436 2.205880 3.309321 14 H 2.147635 1.083791 2.205949 3.410343 3.841988 15 H 3.361193 2.179493 1.093909 3.752413 3.612467 16 H 2.179524 3.361141 3.752291 1.093841 2.406825 17 O 2.944321 3.435916 3.662636 2.691602 1.428960 18 O 3.436078 2.943755 2.690689 3.663657 2.350338 19 C 3.271295 3.271021 3.556548 3.557330 2.341454 20 H 3.456051 3.948654 3.569047 2.358371 1.086431 21 H 3.949316 3.455947 2.357649 3.570641 2.286876 22 H 4.349995 4.349707 4.545630 4.546488 3.127211 23 H 2.908131 2.908078 3.615355 3.615643 2.950389 6 7 8 9 10 6 C 0.000000 7 C 2.634693 0.000000 8 C 3.042972 1.543461 0.000000 9 H 3.289444 2.187256 1.107345 0.000000 10 H 4.107298 2.182195 1.106498 1.761914 0.000000 11 H 2.712767 1.107338 2.187239 2.305110 2.896102 12 H 3.664328 1.106488 2.182184 2.896195 2.292008 13 H 3.842311 3.987317 3.460299 4.319165 3.737851 14 H 3.308371 3.460248 3.987278 4.951476 4.449628 15 H 2.405590 2.209168 3.515140 4.184382 4.210304 16 H 3.613334 3.515048 2.209205 2.518570 2.574399 17 O 2.350379 4.304641 3.866460 4.033498 4.788018 18 O 1.429155 3.866342 4.305294 4.650384 5.314829 19 C 2.341577 4.635446 4.635753 4.983733 5.576120 20 H 2.287061 3.473051 2.810345 2.451466 3.796583 21 H 1.086521 2.810664 3.474475 3.498873 4.539718 22 H 3.127366 5.608877 5.609227 5.834078 6.583372 23 H 2.950510 4.818197 4.818297 5.369645 5.621950 11 12 13 14 15 11 H 0.000000 12 H 1.761917 0.000000 13 H 4.951520 4.449615 0.000000 14 H 4.319214 3.737579 2.543019 0.000000 15 H 2.518827 2.573880 4.296759 2.478945 0.000000 16 H 4.184151 4.210383 2.479111 4.296746 4.843261 17 O 4.649441 5.314259 3.226380 4.038620 4.435092 18 O 4.033610 4.787506 4.038726 3.225398 2.902714 19 C 4.983419 5.575664 3.521377 3.520999 4.036448 20 H 3.497019 4.538449 4.120127 4.882371 4.422628 21 H 2.451884 3.796505 4.882998 4.119588 2.546390 22 H 5.833696 6.582860 4.518034 4.517619 4.914581 23 H 5.369612 5.621722 2.910622 2.910635 4.094265 16 17 18 19 20 16 H 0.000000 17 O 2.903310 0.000000 18 O 4.435720 2.321855 0.000000 19 C 4.036803 1.448124 1.448079 0.000000 20 H 2.547103 2.048925 3.235647 3.200321 0.000000 21 H 4.423857 3.235254 2.048882 3.200059 2.700485 22 H 4.915012 2.067451 2.067436 1.097759 3.773132 23 H 4.094081 2.083556 2.083565 1.098293 3.919455 21 22 23 21 H 0.000000 22 H 3.772694 0.000000 23 H 3.919448 1.863800 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9792708 1.1028177 1.0113054 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3178078778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524297690788E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-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 -0.003231829 0.005165792 0.005294049 2 6 -0.003236764 -0.005160429 0.005283938 3 6 -0.046255819 -0.014102117 -0.039343504 4 6 -0.046295183 0.014152479 -0.039374742 5 6 0.042897064 -0.018583712 0.037463287 6 6 0.042871670 0.018509291 0.037453635 7 6 -0.000312718 -0.000073618 -0.000226332 8 6 -0.000305753 0.000083302 -0.000227578 9 1 0.001549848 0.000174944 -0.000151732 10 1 -0.001203484 -0.000565676 0.001662131 11 1 0.001549864 -0.000172458 -0.000151276 12 1 -0.001204726 0.000564133 0.001663044 13 1 0.004027960 -0.001011359 0.001060023 14 1 0.004025667 0.001014278 0.001059638 15 1 -0.000691650 -0.000615438 -0.000372583 16 1 -0.000700400 0.000617700 -0.000378937 17 8 0.003062752 0.002464683 -0.002751354 18 8 0.003085599 -0.002463202 -0.002756814 19 6 0.005071089 0.000002627 -0.001752848 20 1 -0.002622806 0.003049740 -0.001549794 21 1 -0.002614459 -0.003052133 -0.001545787 22 1 0.000431590 0.000001108 -0.000280381 23 1 0.000102488 0.000000066 -0.000076082 ------------------------------------------------------------------- Cartesian Forces: Max 0.046295183 RMS 0.014865708 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 = 0.000006535 at pt 45 Maximum DWI gradient std dev = 0.002017371 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.80462 # 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 0.628024 -0.675062 1.469992 2 6 0 0.627513 0.673907 1.470371 3 6 0 0.922681 1.325551 0.185949 4 6 0 0.924005 -1.325685 0.185391 5 6 0 -0.481037 -0.754737 -0.870124 6 6 0 -0.481255 0.755886 -0.869064 7 6 0 2.122367 0.772269 -0.577649 8 6 0 2.123057 -0.771118 -0.578018 9 1 0 2.092114 -1.151181 -1.617677 10 1 0 3.072567 -1.147274 -0.153941 11 1 0 2.091215 1.152782 -1.617129 12 1 0 3.071477 1.149057 -0.153259 13 1 0 0.278780 -1.276275 2.300654 14 1 0 0.277925 1.274418 2.301382 15 1 0 0.864320 2.419254 0.185170 16 1 0 0.865678 -2.419318 0.183402 17 8 0 -1.708910 -1.160494 -0.253905 18 8 0 -1.709506 1.160189 -0.252192 19 6 0 -2.357165 -0.000715 0.320028 20 1 0 -0.360931 -1.338072 -1.781483 21 1 0 -0.362231 1.340199 -1.780044 22 1 0 -3.402465 -0.000750 -0.015693 23 1 0 -2.198658 -0.001512 1.406911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348969 0.000000 3 C 2.395420 1.470205 0.000000 4 C 1.470073 2.395297 2.651236 0.000000 5 C 2.590851 2.957672 2.722739 1.847765 0.000000 6 C 2.957920 2.590182 1.846241 2.723888 1.510623 7 C 2.919017 2.537450 1.525926 2.533715 3.032326 8 C 2.537458 2.919015 2.533884 1.525799 2.620477 9 H 3.450209 3.874537 3.279458 2.155454 2.708710 10 H 2.972529 3.454472 3.294298 2.182498 3.646245 11 H 3.874565 3.450275 2.155554 3.279369 3.288332 12 H 3.454390 2.972356 2.182553 3.294035 4.093736 13 H 1.083249 2.148067 3.414100 2.212034 3.301993 14 H 2.148080 1.083238 2.212098 3.413996 3.840825 15 H 3.358778 2.180380 1.095259 3.745415 3.605253 16 H 2.180418 3.358728 3.745303 1.095189 2.386292 17 O 2.944270 3.434680 3.646801 2.674418 1.432494 18 O 3.434838 2.943697 2.673522 3.647798 2.357523 19 C 3.269329 3.269052 3.540387 3.541150 2.346245 20 H 3.462615 3.949637 3.551525 2.349427 1.088706 21 H 3.950268 3.462475 2.348689 3.553066 2.287100 22 H 4.348195 4.347904 4.528423 4.529263 3.135808 23 H 2.906507 2.906452 3.604802 3.605075 2.949993 6 7 8 9 10 6 C 0.000000 7 C 2.619931 0.000000 8 C 3.032967 1.543387 0.000000 9 H 3.289309 2.186832 1.107382 0.000000 10 H 4.094273 2.183359 1.105850 1.761768 0.000000 11 H 2.708271 1.107375 2.186815 2.303964 2.897280 12 H 3.645390 1.105842 2.183345 2.897373 2.296332 13 H 3.841151 3.984968 3.455907 4.319391 3.721145 14 H 3.301054 3.455856 3.984930 4.953164 4.438831 15 H 2.385115 2.208424 3.513595 4.183986 4.208500 16 H 3.606083 3.513501 2.208466 2.521150 2.569485 17 O 2.357555 4.303379 3.865312 4.038285 4.782541 18 O 1.432687 3.865185 4.304027 4.653955 5.310581 19 C 2.346363 4.633523 4.633831 4.987419 5.569671 20 H 2.287279 3.474122 2.817793 2.465601 3.804498 21 H 1.088795 2.818071 3.475512 3.501021 4.541979 22 H 3.135953 5.606881 5.607233 5.837828 6.577208 23 H 2.950116 4.817518 4.817619 5.374067 5.615589 11 12 13 14 15 11 H 0.000000 12 H 1.761772 0.000000 13 H 4.953207 4.438814 0.000000 14 H 4.319437 3.720874 2.550692 0.000000 15 H 2.521409 2.568944 4.298263 2.476462 0.000000 16 H 4.183749 4.208585 2.476642 4.298252 4.838572 17 O 4.653018 5.310015 3.238841 4.050407 4.430451 18 O 4.038389 4.782019 4.050514 3.237850 2.898467 19 C 4.987105 5.569212 3.535270 3.534887 4.031427 20 H 3.499198 4.540743 4.132420 4.889072 4.414347 21 H 2.465981 3.804381 4.889676 4.131847 2.555553 22 H 5.837444 6.576693 4.532548 4.532125 4.909401 23 H 5.374032 5.615359 2.926004 2.926011 4.090794 16 17 18 19 20 16 H 0.000000 17 O 2.899031 0.000000 18 O 4.431048 2.320683 0.000000 19 C 4.031752 1.447314 1.447272 0.000000 20 H 2.556254 2.045013 3.224700 3.192150 0.000000 21 H 4.415524 3.224300 2.044966 3.191883 2.678272 22 H 4.909802 2.066368 2.066354 1.097889 3.762629 23 H 4.090589 2.083603 2.083613 1.098380 3.915289 21 22 23 21 H 0.000000 22 H 3.762194 0.000000 23 H 3.915270 1.863586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9841920 1.1067228 1.0142418 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5910423620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.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) = -0.618633162102E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=2.93D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.07D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.58D-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 -0.002886398 0.003891064 0.003992182 2 6 -0.002892145 -0.003883615 0.003984184 3 6 -0.046566907 -0.014285968 -0.038152520 4 6 -0.046633324 0.014344806 -0.038203212 5 6 0.042223657 -0.016817132 0.037237614 6 6 0.042176278 0.016731718 0.037208565 7 6 -0.001222435 -0.000144210 -0.000314921 8 6 -0.001217275 0.000154680 -0.000316859 9 1 0.001664283 0.000138227 -0.000119813 10 1 -0.001405096 -0.000599147 0.001880495 11 1 0.001663754 -0.000135489 -0.000119243 12 1 -0.001405808 0.000597306 0.001880861 13 1 0.004165700 -0.001025806 0.000962001 14 1 0.004162835 0.001028830 0.000961712 15 1 -0.000884895 -0.000676149 -0.000532485 16 1 -0.000893545 0.000678793 -0.000538645 17 8 0.004009705 0.002559466 -0.002717734 18 8 0.004033506 -0.002558442 -0.002724031 19 6 0.005563740 0.000002186 -0.001825809 20 1 -0.002132741 0.003040897 -0.001081757 21 1 -0.002124426 -0.003043262 -0.001079095 22 1 0.000476953 0.000001020 -0.000301076 23 1 0.000124583 0.000000230 -0.000080414 ------------------------------------------------------------------- Cartesian Forces: Max 0.046633324 RMS 0.014660140 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= -0.0010588176 Current lowest Hessian eigenvalue = 0.0005781818 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005582 at pt 67 Maximum DWI gradient std dev = 0.001685945 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.06242 # 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 0.627169 -0.673971 1.471058 2 6 0 0.626656 0.672819 1.471435 3 6 0 0.907961 1.321031 0.174091 4 6 0 0.909259 -1.321145 0.173514 5 6 0 -0.467841 -0.759773 -0.858403 6 6 0 -0.468078 0.760893 -0.857355 7 6 0 2.121828 0.772213 -0.577755 8 6 0 2.122519 -0.771059 -0.578125 9 1 0 2.098565 -1.150753 -1.618072 10 1 0 3.066942 -1.149575 -0.146452 11 1 0 2.097663 1.152365 -1.617522 12 1 0 3.065850 1.151350 -0.145770 13 1 0 0.294661 -1.280210 2.304182 14 1 0 0.293794 1.278364 2.304909 15 1 0 0.860628 2.416678 0.182884 16 1 0 0.861954 -2.416730 0.181093 17 8 0 -1.707844 -1.159878 -0.254543 18 8 0 -1.708435 1.159573 -0.252832 19 6 0 -2.355328 -0.000715 0.319441 20 1 0 -0.368025 -1.326859 -1.785040 21 1 0 -0.369295 1.328977 -1.783593 22 1 0 -3.400580 -0.000746 -0.016867 23 1 0 -2.198141 -0.001511 1.406602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346789 0.000000 3 C 2.396038 1.477298 0.000000 4 C 1.477169 2.395904 2.642176 0.000000 5 C 2.575421 2.945910 2.699744 1.810082 0.000000 6 C 2.946168 2.574774 1.808623 2.700858 1.520667 7 C 2.919433 2.538621 1.529689 2.533155 3.021941 8 C 2.538631 2.919432 2.533342 1.529561 2.605503 9 H 3.454715 3.877755 3.277058 2.157143 2.704885 10 H 2.965641 3.448720 3.296641 2.188015 3.626777 11 H 3.877780 3.454777 2.157248 3.276945 3.288517 12 H 3.448636 2.965470 2.188056 3.296370 4.080099 13 H 1.082674 2.148955 3.417583 2.217916 3.294572 14 H 2.148966 1.082664 2.217973 3.417468 3.839353 15 H 3.356487 2.180860 1.096704 3.738151 3.597075 16 H 2.180905 3.356436 3.738051 1.096632 2.365251 17 O 2.943822 3.433317 3.630575 2.656778 1.436085 18 O 3.433471 2.943242 2.655910 3.631536 2.364250 19 C 3.267229 3.266950 3.523804 3.524537 2.350765 20 H 3.466820 3.948762 3.532372 2.338251 1.090965 21 H 3.949365 3.466650 2.337514 3.533852 2.286605 22 H 4.346253 4.345959 4.510774 4.511587 3.144084 23 H 2.904950 2.904893 3.593893 3.594145 2.949432 6 7 8 9 10 6 C 0.000000 7 C 2.604979 0.000000 8 C 3.022588 1.543272 0.000000 9 H 3.289489 2.186458 1.107354 0.000000 10 H 4.080642 2.184612 1.105237 1.761653 0.000000 11 H 2.704465 1.107346 2.186441 2.303118 2.898702 12 H 3.625942 1.105230 2.184596 2.898791 2.300925 13 H 3.839686 3.982027 3.450795 4.319132 3.702460 14 H 3.293651 3.450746 3.981991 4.954552 4.426556 15 H 2.364145 2.207592 3.511861 4.183598 4.206476 16 H 3.597868 3.511765 2.207639 2.523668 2.564165 17 O 2.364268 4.301608 3.863621 4.043272 4.776021 18 O 1.436273 3.863488 4.302251 4.657761 5.305441 19 C 2.350874 4.631124 4.631433 4.991364 5.562189 20 H 2.286770 3.473184 2.822829 2.478499 3.809907 21 H 1.091051 2.823070 3.474541 3.502398 4.542155 22 H 3.144215 5.604378 5.604732 5.841830 6.570041 23 H 2.949556 4.816478 4.816581 5.378764 5.608130 11 12 13 14 15 11 H 0.000000 12 H 1.761658 0.000000 13 H 4.954593 4.426537 0.000000 14 H 4.319176 3.702196 2.558574 0.000000 15 H 2.523926 2.563605 4.299674 2.473873 0.000000 16 H 4.183352 4.206565 2.474067 4.299665 4.833409 17 O 4.656830 5.304881 3.251397 4.062311 4.424946 18 O 4.043366 4.775492 4.062419 3.250395 2.893137 19 C 4.991047 5.561731 3.549472 3.549081 4.025520 20 H 3.500604 4.540949 4.142833 4.894167 4.404132 21 H 2.478841 3.809755 4.894751 4.142233 2.561803 22 H 5.841442 6.569525 4.547428 4.546995 4.903237 23 H 5.378726 5.607901 2.941901 2.941900 4.086709 16 17 18 19 20 16 H 0.000000 17 O 2.893669 0.000000 18 O 4.425510 2.319452 0.000000 19 C 4.025814 1.446497 1.446456 0.000000 20 H 2.562488 2.040936 3.213519 3.183846 0.000000 21 H 4.405256 3.213115 2.040888 3.183577 2.655836 22 H 4.903608 2.065292 2.065279 1.098023 3.752520 23 H 4.086483 2.083653 2.083663 1.098466 3.910556 21 22 23 21 H 0.000000 22 H 3.752090 0.000000 23 H 3.910527 1.863364 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9894969 1.1108932 1.0173543 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8969059111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710682312652E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002501603 0.002883871 0.002735763 2 6 -0.002507127 -0.002874395 0.002731157 3 6 -0.045686766 -0.013993023 -0.036153621 4 6 -0.045782105 0.014061019 -0.036225134 5 6 0.040456844 -0.014839662 0.036101833 6 6 0.040387321 0.014743834 0.036052778 7 6 -0.002157078 -0.000198829 -0.000350442 8 6 -0.002155034 0.000210096 -0.000353195 9 1 0.001737237 0.000089846 -0.000075207 10 1 -0.001581563 -0.000607779 0.002061740 11 1 0.001736051 -0.000086860 -0.000074526 12 1 -0.001581431 0.000605538 0.002061329 13 1 0.004230516 -0.001014210 0.000839039 14 1 0.004227182 0.001017215 0.000839060 15 1 -0.001058461 -0.000704078 -0.000668915 16 1 -0.001067027 0.000707249 -0.000674953 17 8 0.004938889 0.002593902 -0.002626587 18 8 0.004962567 -0.002593902 -0.002634075 19 6 0.005974483 0.000001594 -0.001861236 20 1 -0.001622711 0.002951815 -0.000662074 21 1 -0.001615076 -0.002954523 -0.000661199 22 1 0.000516764 0.000000875 -0.000317768 23 1 0.000148129 0.000000407 -0.000083768 ------------------------------------------------------------------- Cartesian Forces: Max 0.045782105 RMS 0.014122442 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 = 0.000005271 at pt 29 Maximum DWI gradient std dev = 0.001487540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.32023 # 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 0.626407 -0.673127 1.471769 2 6 0 0.625892 0.671979 1.472145 3 6 0 0.893013 1.316469 0.162453 4 6 0 0.894275 -1.316559 0.161848 5 6 0 -0.454767 -0.764370 -0.846644 6 6 0 -0.455030 0.765456 -0.845616 7 6 0 2.120952 0.772139 -0.577868 8 6 0 2.121643 -0.770981 -0.578239 9 1 0 2.105533 -1.150515 -1.618293 10 1 0 3.060414 -1.151973 -0.137962 11 1 0 2.104625 1.152139 -1.617740 12 1 0 3.059325 1.153738 -0.137284 13 1 0 0.311428 -1.284248 2.307368 14 1 0 0.310547 1.282414 2.308096 15 1 0 0.856124 2.413928 0.180007 16 1 0 0.857416 -2.413967 0.178192 17 8 0 -1.706501 -1.159232 -0.255182 18 8 0 -1.707085 1.158927 -0.253473 19 6 0 -2.353280 -0.000714 0.318820 20 1 0 -0.373465 -1.315569 -1.787204 21 1 0 -0.374707 1.317674 -1.785757 22 1 0 -3.398459 -0.000743 -0.018155 23 1 0 -2.197502 -0.001509 1.406267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345106 0.000000 3 C 2.396639 1.483918 0.000000 4 C 1.483796 2.396495 2.633028 0.000000 5 C 2.559746 2.933888 2.676691 1.772536 0.000000 6 C 2.934161 2.559130 1.771169 2.677760 1.529826 7 C 2.919498 2.539250 1.533690 2.532701 3.011217 8 C 2.539259 2.919499 2.532904 1.533563 2.590362 9 H 3.458930 3.880932 3.275252 2.159542 2.701794 10 H 2.957180 3.441822 3.298648 2.192973 3.606793 11 H 3.880952 3.458987 2.159652 3.275111 3.289086 12 H 3.441740 2.957016 2.192996 3.298376 4.065854 13 H 1.082084 2.150188 3.420910 2.223513 3.287114 14 H 2.150198 1.082075 2.223558 3.420786 3.837631 15 H 3.354300 2.181058 1.098219 3.730726 3.588039 16 H 2.181107 3.354248 3.730639 1.098148 2.343775 17 O 2.942977 3.431770 3.613998 2.638693 1.439646 18 O 3.431919 2.942390 2.637863 3.614913 2.370490 19 C 3.264961 3.264681 3.506828 3.507521 2.354958 20 H 3.468917 3.946190 3.511802 2.325075 1.093199 21 H 3.946770 3.468724 2.324357 3.513213 2.285443 22 H 4.344137 4.343841 4.492705 4.493477 3.151959 23 H 2.903416 2.903357 3.582656 3.582879 2.948677 6 7 8 9 10 6 C 0.000000 7 C 2.589869 0.000000 8 C 3.011873 1.543120 0.000000 9 H 3.290056 2.186166 1.107258 0.000000 10 H 4.066406 2.185935 1.104666 1.761584 0.000000 11 H 2.701395 1.107249 2.186148 2.302655 2.900381 12 H 3.605993 1.104660 2.185916 2.900464 2.305711 13 H 3.837975 3.978403 3.444858 4.318277 3.681583 14 H 3.286221 3.444813 3.978370 4.955568 4.412618 15 H 2.342752 2.206725 3.510003 4.183320 4.204241 16 H 3.588792 3.509903 2.206776 2.526156 2.558472 17 O 2.370488 4.299269 3.861320 4.048426 4.768361 18 O 1.439824 3.861179 4.299904 4.661793 5.299306 19 C 2.355054 4.628186 4.628495 4.995545 5.553569 20 H 2.285587 3.470322 2.825551 2.490223 3.812911 21 H 1.093280 2.825761 3.471649 3.503084 4.540313 22 H 3.152067 5.601297 5.601651 5.846055 6.561762 23 H 2.948800 4.815016 4.815119 5.383707 5.599455 11 12 13 14 15 11 H 0.000000 12 H 1.761591 0.000000 13 H 4.955604 4.412599 0.000000 14 H 4.318319 3.681334 2.566662 0.000000 15 H 2.526412 2.557898 4.301030 2.471182 0.000000 16 H 4.183063 4.204336 2.471388 4.301021 4.827895 17 O 4.660867 5.298756 3.264097 4.074372 4.418587 18 O 4.048507 4.767828 4.074482 3.263085 2.886689 19 C 4.995224 5.553115 3.564050 3.563652 4.018712 20 H 3.501319 4.539136 4.151576 4.897843 4.392147 21 H 2.490526 3.812730 4.898413 4.150957 2.565335 22 H 5.845661 6.561249 4.562752 4.562309 4.896058 23 H 5.383663 5.599230 2.958400 2.958389 4.081996 16 17 18 19 20 16 H 0.000000 17 O 2.887186 0.000000 18 O 4.419114 2.318159 0.000000 19 C 4.018972 1.445671 1.445633 0.000000 20 H 2.565995 2.036791 3.202187 3.175508 0.000000 21 H 4.393219 3.201780 2.036744 3.175239 2.633244 22 H 4.896394 2.064220 2.064208 1.098158 3.742845 23 H 4.081746 2.083703 2.083713 1.098549 3.905397 21 22 23 21 H 0.000000 22 H 3.742421 0.000000 23 H 3.905361 1.863137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9951511 1.1153413 1.0206547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2355738805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000198 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.798452146905E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002080343 0.002102850 0.001575249 2 6 -0.002084537 -0.002091408 0.001575279 3 6 -0.043620737 -0.013209878 -0.033380732 4 6 -0.043744925 0.013287022 -0.033472907 5 6 0.037631918 -0.012706303 0.034052200 6 6 0.037541749 0.012601462 0.033983805 7 6 -0.003071676 -0.000234565 -0.000324736 8 6 -0.003074078 0.000246697 -0.000328481 9 1 0.001765732 0.000033278 -0.000019582 10 1 -0.001725025 -0.000590719 0.002197987 11 1 0.001763815 -0.000030071 -0.000018808 12 1 -0.001723720 0.000587999 0.002196586 13 1 0.004224492 -0.000978282 0.000700467 14 1 0.004220818 0.000981125 0.000701027 15 1 -0.001201970 -0.000695347 -0.000772791 16 1 -0.001210490 0.000699141 -0.000778781 17 8 0.005801933 0.002563869 -0.002483752 18 8 0.005824475 -0.002565535 -0.002492780 19 6 0.006296498 0.000000813 -0.001860151 20 1 -0.001131680 0.002796870 -0.000315874 21 1 -0.001125238 -0.002800287 -0.000317024 22 1 0.000550110 0.000000676 -0.000330078 23 1 0.000172881 0.000000593 -0.000086125 ------------------------------------------------------------------- Cartesian Forces: Max 0.043744925 RMS 0.013256281 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 = 0.000005378 at pt 29 Maximum DWI gradient std dev = 0.001401823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.57804 # 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 0.625746 -0.672468 1.472138 2 6 0 0.625230 0.671325 1.472515 3 6 0 0.877869 1.311926 0.151052 4 6 0 0.879082 -1.311987 0.150411 5 6 0 -0.441887 -0.768531 -0.834886 6 6 0 -0.442186 0.769579 -0.833886 7 6 0 2.119689 0.772050 -0.577967 8 6 0 2.120378 -0.770888 -0.578340 9 1 0 2.113058 -1.150516 -1.618280 10 1 0 3.052868 -1.154429 -0.128341 11 1 0 2.112140 1.152154 -1.617723 12 1 0 3.051787 1.156181 -0.127672 13 1 0 0.329300 -1.288402 2.310203 14 1 0 0.328403 1.286579 2.310935 15 1 0 0.850741 2.411079 0.176547 16 1 0 0.851996 -2.411100 0.174707 17 8 0 -1.704835 -1.158554 -0.255825 18 8 0 -1.705414 1.158248 -0.254119 19 6 0 -2.350977 -0.000714 0.318158 20 1 0 -0.377318 -1.304178 -1.788208 21 1 0 -0.378536 1.306267 -1.786768 22 1 0 -3.396049 -0.000741 -0.019584 23 1 0 -2.196706 -0.001506 1.405900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343793 0.000000 3 C 2.397218 1.490121 0.000000 4 C 1.490008 2.397066 2.623914 0.000000 5 C 2.543900 2.921647 2.653702 1.735256 0.000000 6 C 2.921939 2.543328 1.734010 2.654714 1.538111 7 C 2.919148 2.539297 1.537872 2.532361 3.000178 8 C 2.539304 2.919151 2.532578 1.537752 2.575077 9 H 3.462847 3.884037 3.274118 2.162647 2.699512 10 H 2.946988 3.433590 3.300241 2.197242 3.586284 11 H 3.884051 3.462899 2.162757 3.273946 3.290125 12 H 3.433515 2.946839 2.197240 3.299975 4.050979 13 H 1.081484 2.151702 3.424115 2.228793 3.279723 14 H 2.151711 1.081477 2.228822 3.423983 3.835755 15 H 3.352229 2.181085 1.099782 3.723265 3.578240 16 H 2.181136 3.352174 3.723191 1.099715 2.321948 17 O 2.941725 3.429988 3.597108 2.620152 1.443075 18 O 3.430130 2.941132 2.619376 3.597961 2.376188 19 C 3.262484 3.262205 3.489469 3.490108 2.358745 20 H 3.469156 3.942083 3.490018 2.310161 1.095403 21 H 3.942644 3.468951 2.309488 3.491349 2.283611 22 H 4.341807 4.341511 4.474214 4.474931 3.159318 23 H 2.901864 2.901803 3.571101 3.571286 2.947683 6 7 8 9 10 6 C 0.000000 7 C 2.574627 0.000000 8 C 3.000846 1.542938 0.000000 9 H 3.291096 2.185990 1.107090 0.000000 10 H 4.051544 2.187306 1.104147 1.761583 0.000000 11 H 2.699139 1.107081 2.185972 2.302670 2.902336 12 H 3.585534 1.104143 2.187286 2.902409 2.310611 13 H 3.836114 3.973975 3.437944 4.316687 3.658178 14 H 3.278871 3.437906 3.973946 4.956123 4.396737 15 H 2.321025 2.205887 3.508096 4.183277 4.201805 16 H 3.578950 3.507992 2.205939 2.528666 2.552430 17 O 2.376159 4.296276 3.858310 4.053722 4.759412 18 O 1.443238 3.858165 4.296902 4.666054 5.292026 19 C 2.358821 4.624614 4.624920 4.999945 5.543641 20 H 2.283726 3.465609 2.826068 2.500892 3.813627 21 H 1.095477 2.826254 3.466906 3.503171 4.536511 22 H 3.159396 5.597532 5.597883 5.850477 6.552202 23 H 2.947804 4.813043 4.813145 5.388873 5.589378 11 12 13 14 15 11 H 0.000000 12 H 1.761592 0.000000 13 H 4.956151 4.396721 0.000000 14 H 4.316729 3.657954 2.574980 0.000000 15 H 2.528918 2.551847 4.302388 2.468390 0.000000 16 H 4.183007 4.201905 2.468604 4.302377 4.822179 17 O 4.665130 5.291491 3.277052 4.086685 4.411371 18 O 4.053785 4.758882 4.086796 3.276031 2.879059 19 C 4.999616 5.543197 3.579143 3.578737 4.010959 20 H 3.501433 4.535362 4.158910 4.900309 4.378529 21 H 2.501159 3.813429 4.900868 4.158284 2.566386 22 H 5.850074 6.551698 4.578669 4.578216 4.887797 23 H 5.388820 5.589165 2.975663 2.975639 4.076616 16 17 18 19 20 16 H 0.000000 17 O 2.879516 0.000000 18 O 4.411857 2.316803 0.000000 19 C 4.011181 1.444835 1.444800 0.000000 20 H 2.567006 2.032659 3.190738 3.167195 0.000000 21 H 4.379544 3.190329 2.032616 3.166929 2.610445 22 H 4.888094 2.063140 2.063131 1.098292 3.733593 23 H 4.076341 2.083753 2.083761 1.098627 3.899929 21 22 23 21 H 0.000000 22 H 3.733175 0.000000 23 H 3.899890 1.862909 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0011167 1.1200915 1.0241632 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6078144714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.879921104104E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.92D-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 -0.001615896 0.001498458 0.000546020 2 6 -0.001617614 -0.001485104 0.000551795 3 6 -0.040332650 -0.011914643 -0.029822540 4 6 -0.040482666 0.011999772 -0.029932954 5 6 0.033738938 -0.010433971 0.031040682 6 6 0.033632162 0.010322769 0.030955610 7 6 -0.003923409 -0.000248061 -0.000228336 8 6 -0.003931531 0.000261172 -0.000233296 9 1 0.001745631 -0.000028075 0.000045489 10 1 -0.001825933 -0.000546587 0.002279855 11 1 0.001742963 0.000031455 0.000046312 12 1 -0.001823132 0.000543336 0.002277285 13 1 0.004144104 -0.000917495 0.000554072 14 1 0.004140262 0.000920018 0.000555407 15 1 -0.001305809 -0.000646926 -0.000836736 16 1 -0.001314304 0.000651351 -0.000842722 17 8 0.006545286 0.002461133 -0.002290924 18 8 0.006565822 -0.002465168 -0.002301842 19 6 0.006515670 -0.000000210 -0.001820438 20 1 -0.000688409 0.002585624 -0.000057703 21 1 -0.000683480 -0.002590051 -0.000060885 22 1 0.000575312 0.000000423 -0.000336877 23 1 0.000198683 0.000000781 -0.000087276 ------------------------------------------------------------------- Cartesian Forces: Max 0.040482666 RMS 0.012050714 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 = 0.000005698 at pt 19 Maximum DWI gradient std dev = 0.001440601 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.83585 # 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 0.625208 -0.671950 1.472165 2 6 0 0.624692 0.670812 1.472546 3 6 0 0.862552 1.307486 0.139927 4 6 0 0.863700 -1.307511 0.139238 5 6 0 -0.429302 -0.772237 -0.823189 6 6 0 -0.429646 0.773239 -0.822226 7 6 0 2.117956 0.771951 -0.578022 8 6 0 2.118641 -0.770783 -0.578397 9 1 0 2.121224 -1.150817 -1.617947 10 1 0 3.044120 -1.156893 -0.117369 11 1 0 2.120291 1.152472 -1.617386 12 1 0 3.043056 1.158628 -0.116715 13 1 0 0.348640 -1.292695 2.312690 14 1 0 0.347724 1.290883 2.313430 15 1 0 0.844357 2.408223 0.172495 16 1 0 0.845572 -2.408221 0.170626 17 8 0 -1.702780 -1.157842 -0.256476 18 8 0 -1.703353 1.157535 -0.254774 19 6 0 -2.348345 -0.000715 0.317446 20 1 0 -0.379655 -1.292600 -1.788295 21 1 0 -0.380854 1.294665 -1.786874 22 1 0 -3.393267 -0.000739 -0.021193 23 1 0 -2.195691 -0.001502 1.405489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342761 0.000000 3 C 2.397781 1.495929 0.000000 4 C 1.495831 2.397623 2.614997 0.000000 5 C 2.527983 2.909242 2.630917 1.698423 0.000000 6 C 2.909556 2.527468 1.697331 2.631859 1.545477 7 C 2.918290 2.538680 1.542170 2.532150 2.988837 8 C 2.538684 2.918295 2.532380 1.542061 2.559675 9 H 3.466435 3.887040 3.273779 2.166476 2.698174 10 H 2.934778 3.423735 3.301303 2.200628 3.565221 11 H 3.887044 3.466481 2.166583 3.273570 3.291759 12 H 3.423675 2.934655 2.200596 3.301053 4.035420 13 H 1.080878 2.153464 3.427236 2.233697 3.272584 14 H 2.153471 1.080873 2.233706 3.427097 3.833877 15 H 3.350318 2.181051 1.101369 3.715933 3.567761 16 H 2.181102 3.350258 3.715873 1.101307 2.299873 17 O 2.940038 3.427918 3.579932 2.601118 1.446237 18 O 3.428050 2.939443 2.600412 3.580707 2.381244 19 C 3.259747 3.259471 3.471709 3.472278 2.361995 20 H 3.467788 3.936595 3.467213 2.293805 1.097576 21 H 3.937140 3.467583 2.293204 3.468450 2.281034 22 H 4.339215 4.338921 4.455268 4.455913 3.165991 23 H 2.900244 2.900183 3.559206 3.559344 2.946382 6 7 8 9 10 6 C 0.000000 7 C 2.559280 0.000000 8 C 2.989519 1.542734 0.000000 9 H 3.292735 2.185976 1.106841 0.000000 10 H 4.035998 2.188702 1.103693 1.761677 0.000000 11 H 2.697828 1.106832 2.185957 2.303289 2.904595 12 H 3.564538 1.103691 2.188680 2.904653 2.315521 13 H 3.834255 3.968559 3.429822 4.314173 3.631700 14 H 3.271788 3.429798 3.968536 4.956100 4.378463 15 H 2.299070 2.205157 3.506239 4.183639 4.199169 16 H 3.568421 3.506127 2.205208 2.531273 2.546051 17 O 2.381180 4.292496 3.854440 4.059145 4.748938 18 O 1.446380 3.854293 4.293108 4.670559 5.283366 19 C 2.362046 4.620252 4.620552 5.004551 5.532133 20 H 2.281114 3.459074 2.824470 2.510680 3.812170 21 H 1.097639 2.824643 3.460342 3.502757 4.530764 22 H 3.166030 5.592915 5.593261 5.855076 6.541092 23 H 2.946498 4.810416 4.810515 5.394242 5.577602 11 12 13 14 15 11 H 0.000000 12 H 1.761688 0.000000 13 H 4.956116 4.378456 0.000000 14 H 4.314217 3.631517 2.583579 0.000000 15 H 2.531519 2.545468 4.303831 2.465501 0.000000 16 H 4.183351 4.199276 2.465721 4.303817 4.816444 17 O 4.669636 5.282853 3.290460 4.099420 4.403266 18 O 4.059186 4.748417 4.099533 3.289433 2.870123 19 C 5.004210 5.531707 3.594988 3.594575 4.002167 20 H 3.501045 4.529642 4.165152 4.901797 4.363369 21 H 2.510910 3.811968 4.902348 4.164533 2.565206 22 H 5.854661 6.540605 4.595436 4.594972 4.878327 23 H 5.394175 5.577408 2.993963 2.993924 4.070497 16 17 18 19 20 16 H 0.000000 17 O 2.870534 0.000000 18 O 4.403703 2.315378 0.000000 19 C 4.002343 1.443983 1.443950 0.000000 20 H 2.565767 2.028617 3.179155 3.158932 0.000000 21 H 4.364320 3.178741 2.028581 3.158669 2.587265 22 H 4.878578 2.062036 2.062030 1.098425 3.724703 23 H 4.070193 2.083798 2.083803 1.098700 3.894249 21 22 23 21 H 0.000000 22 H 3.724290 0.000000 23 H 3.894209 1.862689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0073501 1.1251884 1.0279141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0154612879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.952971998461E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=2.14D-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 -0.001093597 0.001025598 -0.000319336 2 6 -0.001091681 -0.001010376 -0.000306963 3 6 -0.035766690 -0.010084536 -0.025452883 4 6 -0.035935150 0.010174667 -0.025575845 5 6 0.028751628 -0.008028276 0.026993043 6 6 0.028636095 0.007915259 0.026896996 7 6 -0.004664872 -0.000234243 -0.000047421 8 6 -0.004679785 0.000248455 -0.000053804 9 1 0.001670613 -0.000090515 0.000118436 10 1 -0.001871251 -0.000472942 0.002294327 11 1 0.001667261 0.000093997 0.000119249 12 1 -0.001866677 0.000469158 0.002290480 13 1 0.003979432 -0.000828537 0.000406975 14 1 0.003975662 0.000830575 0.000409300 15 1 -0.001359840 -0.000556623 -0.000853681 16 1 -0.001368266 0.000561562 -0.000859647 17 8 0.007102252 0.002271630 -0.002045948 18 8 0.007120126 -0.002278794 -0.002059105 19 6 0.006605962 -0.000001513 -0.001735392 20 1 -0.000314753 0.002321746 0.000104448 21 1 -0.000311428 -0.002327371 0.000099492 22 1 0.000589491 0.000000125 -0.000335949 23 1 0.000225467 0.000000954 -0.000086774 ------------------------------------------------------------------- Cartesian Forces: Max 0.035935150 RMS 0.010490104 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 = 0.000006135 at pt 19 Maximum DWI gradient std dev = 0.001656058 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.09364 # 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 0.624843 -0.671541 1.471833 2 6 0 0.624329 0.670410 1.472221 3 6 0 0.847079 1.303275 0.129150 4 6 0 0.848145 -1.303258 0.128403 5 6 0 -0.417171 -0.775421 -0.811663 6 6 0 -0.417569 0.776371 -0.810746 7 6 0 2.115616 0.771848 -0.577977 8 6 0 2.116292 -0.770673 -0.578354 9 1 0 2.130179 -1.151519 -1.617152 10 1 0 3.033866 -1.159281 -0.104670 11 1 0 2.129226 1.153193 -1.616586 12 1 0 3.032833 1.160994 -0.104041 13 1 0 0.370053 -1.297161 2.314846 14 1 0 0.369117 1.295358 2.315602 15 1 0 0.836756 2.405494 0.167812 16 1 0 0.837924 -2.405464 0.165909 17 8 0 -1.700226 -1.157096 -0.257141 18 8 0 -1.700793 1.156785 -0.255443 19 6 0 -2.345263 -0.000716 0.316666 20 1 0 -0.380540 -1.280677 -1.787749 21 1 0 -0.381724 1.282706 -1.786358 22 1 0 -3.389976 -0.000740 -0.023039 23 1 0 -2.194351 -0.001496 1.405018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341951 0.000000 3 C 2.398350 1.501324 0.000000 4 C 1.501244 2.398188 2.606533 0.000000 5 C 2.512158 2.896770 2.608531 1.662336 0.000000 6 C 2.897109 2.511716 1.661435 2.609385 1.551792 7 C 2.916761 2.537230 1.546490 2.532098 2.977190 8 C 2.537226 2.916768 2.532336 1.546398 2.544187 9 H 3.469617 3.889888 3.274436 2.171082 2.698009 10 H 2.920041 3.411777 3.301650 2.202823 3.543563 11 H 3.889878 3.469657 2.171180 3.274187 3.294175 12 H 3.411741 2.919960 2.202758 3.301428 4.019074 13 H 1.080274 2.155461 3.430319 2.238112 3.266037 14 H 2.155466 1.080271 2.238098 3.430177 3.832253 15 H 3.348660 2.181084 1.102945 3.708979 3.556673 16 H 2.181131 3.348593 3.708933 1.102892 2.277708 17 O 2.937867 3.425497 3.562500 2.581512 1.448931 18 O 3.425616 2.937274 2.580896 3.563178 2.385474 19 C 3.256678 3.256409 3.453491 3.453971 2.364495 20 H 3.465071 3.929874 3.443596 2.276360 1.099713 21 H 3.930403 3.464879 2.275863 3.444720 2.277537 22 H 4.336288 4.336000 4.435792 4.436345 3.171692 23 H 2.898496 2.898436 3.546908 3.546986 2.944657 6 7 8 9 10 6 C 0.000000 7 C 2.543861 0.000000 8 C 2.977886 1.542522 0.000000 9 H 3.295158 2.186192 1.106497 0.000000 10 H 4.019664 2.190082 1.103329 1.761906 0.000000 11 H 2.697691 1.106489 2.186173 2.304712 2.907197 12 H 3.542971 1.103329 2.190059 2.907233 2.320274 13 H 3.832651 3.961845 3.420110 4.310437 3.601246 14 H 3.265314 3.420105 3.961829 4.955310 4.357047 15 H 2.277048 2.204650 3.504571 4.184660 4.196327 16 H 3.557273 3.504451 2.204698 2.534089 2.539359 17 O 2.385368 4.287705 3.849456 4.064685 4.736547 18 O 1.449048 3.849310 4.288299 4.675346 5.272939 19 C 2.364514 4.614833 4.615124 5.009349 5.518589 20 H 2.277576 3.450681 2.820799 2.519820 3.808629 21 H 1.099764 2.820970 3.451916 3.501962 4.523011 22 H 3.171685 5.587163 5.587500 5.859829 6.527988 23 H 2.944765 4.806885 4.806978 5.399779 5.563620 11 12 13 14 15 11 H 0.000000 12 H 1.761919 0.000000 13 H 4.955309 4.357057 0.000000 14 H 4.310487 3.601126 2.592520 0.000000 15 H 2.534326 2.538787 4.305488 2.462538 0.000000 16 H 4.184350 4.196441 2.462757 4.305467 4.810959 17 O 4.674423 5.272459 3.304662 4.112873 4.394191 18 O 4.064698 4.736049 4.112985 3.303635 2.859646 19 C 5.008994 5.518196 3.611985 3.611567 3.992149 20 H 3.500277 4.521917 4.170725 4.902594 4.346709 21 H 2.520013 3.808439 4.903138 4.170132 2.562055 22 H 5.859397 6.527531 4.613484 4.613014 4.867407 23 H 5.399695 5.563460 3.013752 3.013696 4.063483 16 17 18 19 20 16 H 0.000000 17 O 2.860000 0.000000 18 O 4.394570 2.313882 0.000000 19 C 3.992271 1.443102 1.443073 0.000000 20 H 2.562534 2.024748 3.167373 3.150714 0.000000 21 H 4.347585 3.166952 2.024722 3.150455 2.563383 22 H 4.867601 2.060878 2.060877 1.098555 3.716066 23 H 4.063145 2.083829 2.083830 1.098766 3.888441 21 22 23 21 H 0.000000 22 H 3.715657 0.000000 23 H 3.888402 1.862490 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0137911 1.1307117 1.0319668 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4619785226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101540168027 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=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 -0.000490539 0.000647042 -0.000980547 2 6 -0.000483908 -0.000630040 -0.000961277 3 6 -0.029884590 -0.007714242 -0.020269322 4 6 -0.030058025 0.007803762 -0.020394702 5 6 0.022675278 -0.005514766 0.021835241 6 6 0.022564028 0.005407130 0.021738144 7 6 -0.005233483 -0.000185134 0.000239264 8 6 -0.005255791 0.000200516 0.000231369 9 1 0.001530645 -0.000149131 0.000197365 10 1 -0.001841721 -0.000366004 0.002221390 11 1 0.001526804 0.000152611 0.000198072 12 1 -0.001835217 0.000361777 0.002216313 13 1 0.003711517 -0.000704273 0.000266184 14 1 0.003708158 0.000705687 0.000269650 15 1 -0.001351739 -0.000424002 -0.000815455 16 1 -0.001359909 0.000429144 -0.000821266 17 8 0.007378570 0.001972453 -0.001742427 18 8 0.007393500 -0.001983557 -0.001758128 19 6 0.006521167 -0.000003081 -0.001591200 20 1 -0.000028735 0.002001665 0.000167186 21 1 -0.000026807 -0.002008443 0.000161072 22 1 0.000587685 -0.000000202 -0.000323204 23 1 0.000253112 0.000001087 -0.000083724 ------------------------------------------------------------------- Cartesian Forces: Max 0.030058025 RMS 0.008569299 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 = 0.000006555 at pt 19 Maximum DWI gradient std dev = 0.002175633 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 3.35140 # 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 0.624778 -0.671226 1.471092 2 6 0 0.624270 0.670106 1.471493 3 6 0 0.831469 1.299528 0.118880 4 6 0 0.832436 -1.299460 0.118060 5 6 0 -0.405795 -0.777937 -0.800557 6 6 0 -0.406254 0.778827 -0.799694 7 6 0 2.112406 0.771761 -0.577707 8 6 0 2.113066 -0.770576 -0.578090 9 1 0 2.140174 -1.152793 -1.615628 10 1 0 3.021601 -1.161416 -0.089584 11 1 0 2.139193 1.154491 -1.615056 12 1 0 3.020619 1.163098 -0.088996 13 1 0 0.394604 -1.301816 2.316731 14 1 0 0.393648 1.300019 2.317514 15 1 0 0.827526 2.403121 0.162422 16 1 0 0.828639 -2.403056 0.160480 17 8 0 -1.696981 -1.156323 -0.257826 18 8 0 -1.697542 1.156006 -0.256136 19 6 0 -2.341510 -0.000718 0.315795 20 1 0 -0.380003 -1.268170 -1.786955 21 1 0 -0.381178 1.270149 -1.785608 22 1 0 -3.385933 -0.000742 -0.025207 23 1 0 -2.192465 -0.001488 1.404462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398973 1.506209 0.000000 4 C 1.506152 2.398813 2.598988 0.000000 5 C 2.496769 2.884454 2.586899 1.627594 0.000000 6 C 2.884814 2.496416 1.626920 2.587645 1.556765 7 C 2.914245 2.534581 1.550667 2.532265 2.965225 8 C 2.534564 2.914253 2.532506 1.550598 2.528677 9 H 3.472199 3.892459 3.276446 2.176548 2.699410 10 H 2.901854 3.396857 3.300967 2.203319 3.521304 11 H 3.892429 3.472234 2.176629 3.276153 3.297674 12 H 3.396862 2.901837 2.203225 3.300789 4.001781 13 H 1.079689 2.157696 3.433423 2.241842 3.260762 14 H 2.157698 1.079689 2.241803 3.433282 3.831367 15 H 3.347437 2.181358 1.104459 3.702850 3.545073 16 H 2.181398 3.347364 3.702818 1.104417 2.255755 17 O 2.935139 3.422659 3.544880 2.561197 1.450825 18 O 3.422757 2.934555 2.560690 3.545437 2.388543 19 C 3.253176 3.252921 3.434707 3.435078 2.365862 20 H 3.461329 3.922112 3.419495 2.258334 1.101806 21 H 3.922624 3.461168 2.257975 3.420483 2.272793 22 H 4.332928 4.332652 4.415648 4.416088 3.175912 23 H 2.896524 2.896469 3.534055 3.534062 2.942307 6 7 8 9 10 6 C 0.000000 7 C 2.528433 0.000000 8 C 2.965929 1.542337 0.000000 9 H 3.298666 2.186768 1.106033 0.000000 10 H 4.002374 2.191364 1.103101 1.762327 0.000000 11 H 2.699119 1.106026 2.186748 2.307284 2.910178 12 H 3.520826 1.103103 2.191338 2.910179 2.324515 13 H 3.831782 3.953269 3.408125 4.304958 3.565274 14 H 3.260134 3.408151 3.953263 4.953407 4.331158 15 H 2.255263 2.204550 3.503331 4.186768 4.193257 16 H 3.545599 3.503204 2.204592 2.537290 2.532447 17 O 2.388389 4.281501 3.842893 4.070306 4.721583 18 O 1.450911 3.842753 4.282068 4.680473 5.260086 19 C 2.365845 4.607866 4.608140 5.014295 5.502228 20 H 2.272789 3.440305 2.815022 2.528627 3.803075 21 H 1.101840 2.815204 3.441498 3.500965 4.513083 22 H 3.175853 5.579762 5.580081 5.864683 6.512128 23 H 2.942405 4.801960 4.802042 5.405387 5.546540 11 12 13 14 15 11 H 0.000000 12 H 1.762341 0.000000 13 H 4.953381 4.331198 0.000000 14 H 4.305022 3.565251 2.601836 0.000000 15 H 2.537514 2.531901 4.307555 2.459575 0.000000 16 H 4.186433 4.193384 2.459783 4.307526 4.806177 17 O 4.679547 5.259655 3.320277 4.127557 4.383992 18 O 4.070283 4.721126 4.127664 3.319260 2.847184 19 C 5.013920 5.501886 3.630829 3.630411 3.980547 20 H 3.499312 4.512024 4.176289 4.903142 4.328577 21 H 2.528781 3.802917 4.903675 4.175746 2.557227 22 H 5.864231 6.511720 4.633565 4.633093 4.854586 23 H 5.405280 5.546434 3.035789 3.035715 4.055264 16 17 18 19 20 16 H 0.000000 17 O 2.847469 0.000000 18 O 4.384299 2.312329 0.000000 19 C 3.980602 1.442180 1.442155 0.000000 20 H 2.557593 2.021182 3.155304 3.142531 0.000000 21 H 4.329359 3.154872 2.021170 3.142276 2.538320 22 H 4.854709 2.059621 2.059626 1.098682 3.707525 23 H 4.054885 2.083831 2.083826 1.098823 3.882609 21 22 23 21 H 0.000000 22 H 3.707118 0.000000 23 H 3.882573 1.862343 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0203211 1.1368020 1.0364228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9528660916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106506836211 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=4.69D-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 0.000223939 0.000334035 -0.001376285 2 6 0.000236105 -0.000315500 -0.001350887 3 6 -0.022752072 -0.004863892 -0.014371181 4 6 -0.022909652 0.004943804 -0.014483703 5 6 0.015654512 -0.002996103 0.015557124 6 6 0.015566361 0.002904292 0.015473884 7 6 -0.005529657 -0.000089349 0.000662246 8 6 -0.005558917 0.000105733 0.000653100 9 1 0.001309631 -0.000195537 0.000279027 10 1 -0.001707598 -0.000221549 0.002028224 11 1 0.001305724 0.000198872 0.000279512 12 1 -0.001699326 0.000217155 0.002022278 13 1 0.003306883 -0.000532191 0.000138598 14 1 0.003304424 0.000532921 0.000143159 15 1 -0.001264610 -0.000253547 -0.000711406 16 1 -0.001272090 0.000258338 -0.000716729 17 8 0.007223951 0.001527906 -0.001369217 18 8 0.007236247 -0.001543739 -0.001387596 19 6 0.006178559 -0.000004770 -0.001362192 20 1 0.000152286 0.001612566 0.000132811 21 1 0.000153373 -0.001620059 0.000126604 22 1 0.000561005 -0.000000511 -0.000290905 23 1 0.000280921 0.000001125 -0.000076465 ------------------------------------------------------------------- Cartesian Forces: Max 0.022909652 RMS 0.006328038 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003330142 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 3.60903 # 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 0.625354 -0.671010 1.469844 2 6 0 0.624859 0.669907 1.470269 3 6 0 0.815811 1.296748 0.109494 4 6 0 0.816661 -1.296621 0.108591 5 6 0 -0.395837 -0.779492 -0.790556 6 6 0 -0.396354 0.780316 -0.789751 7 6 0 2.107792 0.771738 -0.576894 8 6 0 2.108426 -0.770539 -0.577284 9 1 0 2.151549 -1.154961 -1.612797 10 1 0 3.006521 -1.162845 -0.070976 11 1 0 2.150533 1.156691 -1.612220 12 1 0 3.005621 1.164484 -0.070449 13 1 0 0.424215 -1.306547 2.318524 14 1 0 0.423243 1.304753 2.319354 15 1 0 0.815880 2.401568 0.156252 16 1 0 0.816925 -2.401459 0.154262 17 8 0 -1.692704 -1.155574 -0.258531 18 8 0 -1.693258 1.155246 -0.256854 19 6 0 -2.336662 -0.000722 0.314813 20 1 0 -0.378069 -1.254855 -1.786602 21 1 0 -0.379233 1.256762 -1.785310 22 1 0 -3.380690 -0.000748 -0.027779 23 1 0 -2.189531 -0.001478 1.403787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399771 1.510332 0.000000 4 C 1.510297 2.399622 2.593370 0.000000 5 C 2.482742 2.872961 2.566896 1.595631 0.000000 6 C 2.873328 2.482490 1.595208 2.567507 1.559809 7 C 2.910031 2.529889 1.554342 2.532789 2.952986 8 C 2.529851 2.910040 2.533021 1.554299 2.513344 9 H 3.473638 3.894384 3.280452 2.182928 2.703005 10 H 2.878538 3.377385 3.298694 2.201279 3.498685 11 H 3.894327 3.473669 2.182979 3.280114 3.302717 12 H 3.377457 2.878619 2.201169 3.298582 3.983406 13 H 1.079176 2.160130 3.436613 2.244530 3.258320 14 H 2.160129 1.079178 2.244472 3.436480 3.832298 15 H 3.347023 2.182150 1.105809 3.698496 3.533248 16 H 2.182179 3.346946 3.698478 1.105781 2.234782 17 O 2.931805 3.419389 3.527318 2.539996 1.451327 18 O 3.419453 2.931240 2.539617 3.527731 2.389842 19 C 3.249142 3.248911 3.415211 3.415453 2.365401 20 H 3.457192 3.913794 3.395763 2.240732 1.103809 21 H 3.914273 3.457079 2.240538 3.396585 2.266306 22 H 4.329033 4.328781 4.394652 4.394956 3.177675 23 H 2.894169 2.894126 3.520322 3.520244 2.939010 6 7 8 9 10 6 C 0.000000 7 C 2.513192 0.000000 8 C 2.953679 1.542277 0.000000 9 H 3.303713 2.187962 1.105408 0.000000 10 H 3.983977 2.192322 1.103099 1.763023 0.000000 11 H 2.702730 1.105403 2.187940 2.311652 2.913485 12 H 3.498346 1.103102 2.192295 2.913436 2.327330 13 H 3.832716 3.941718 3.392576 4.296737 3.521173 14 H 3.257807 3.392649 3.941725 4.949652 4.298377 15 H 2.234478 2.205196 3.503001 4.190758 4.189938 16 H 3.533681 3.502871 2.205229 2.541157 2.525713 17 O 2.389642 4.273132 3.833855 4.075821 4.702971 18 O 1.451382 3.833730 4.273654 4.685956 5.243664 19 C 2.365349 4.598370 4.598615 5.019162 5.481693 20 H 2.266268 3.427824 2.807074 2.537549 3.795693 21 H 1.103825 2.807279 3.428954 3.500148 4.500753 22 H 3.177566 5.569713 5.570003 5.869427 6.492211 23 H 2.939097 4.794575 4.794636 5.410664 5.524731 11 12 13 14 15 11 H 0.000000 12 H 1.763036 0.000000 13 H 4.949592 4.298470 0.000000 14 H 4.296828 3.521294 2.611300 0.000000 15 H 2.541361 2.525220 4.310329 2.456863 0.000000 16 H 4.190394 4.190088 2.457047 4.310291 4.803027 17 O 4.685030 5.243311 3.338466 4.144385 4.372447 18 O 4.075751 4.702584 4.144476 3.337480 2.831915 19 C 5.018762 5.481434 3.652736 3.652331 3.966693 20 H 3.498541 4.499750 4.183108 4.904342 4.309249 21 H 2.537655 3.795590 4.904848 4.182647 2.551184 22 H 5.868948 6.491885 4.656990 4.656530 4.839028 23 H 5.410527 5.524712 3.061310 3.061223 4.045178 16 17 18 19 20 16 H 0.000000 17 O 2.832113 0.000000 18 O 4.372662 2.310820 0.000000 19 C 3.966663 1.441210 1.441192 0.000000 20 H 2.551404 2.018198 3.142999 3.134466 0.000000 21 H 4.309909 3.142550 2.018203 3.134216 2.511618 22 H 4.839062 2.058195 2.058210 1.098802 3.698916 23 H 4.044749 2.083765 2.083752 1.098869 3.876974 21 22 23 21 H 0.000000 22 H 3.698512 0.000000 23 H 3.876942 1.862322 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0266023 1.1436955 1.0414436 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4931576233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110037762536 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071072 0.000070243 -0.001404082 2 6 0.001088826 -0.000050997 -0.001375540 3 6 -0.014784032 -0.001800571 -0.008167540 4 6 -0.014899663 0.001859066 -0.008248680 5 6 0.008264000 -0.000782576 0.008422067 6 6 0.008219826 0.000719195 0.008370604 7 6 -0.005365691 0.000062520 0.001248095 8 6 -0.005399149 -0.000045945 0.001238723 9 1 0.000984237 -0.000211880 0.000355017 10 1 -0.001424644 -0.000042427 0.001661752 11 1 0.000981047 0.000214869 0.000355130 12 1 -0.001415477 0.000038499 0.001655962 13 1 0.002709989 -0.000295056 0.000028349 14 1 0.002709129 0.000295267 0.000033517 15 1 -0.001074725 -0.000064868 -0.000529114 16 1 -0.001080701 0.000068503 -0.000533332 17 8 0.006378510 0.000894015 -0.000915468 18 8 0.006389414 -0.000915065 -0.000936178 19 6 0.005429958 -0.000006084 -0.001004173 20 1 0.000209150 0.001132407 0.000017599 21 1 0.000210351 -0.001139401 0.000012900 22 1 0.000492941 -0.000000698 -0.000223751 23 1 0.000305631 0.000000983 -0.000061856 ------------------------------------------------------------------- Cartesian Forces: Max 0.014899663 RMS 0.003947535 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 = 0.000005901 at pt 28 Maximum DWI gradient std dev = 0.006053080 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25716 NET REACTION COORDINATE UP TO THIS POINT = 3.86619 # 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 0.627598 -0.670933 1.468011 2 6 0 0.627130 0.669856 1.468474 3 6 0 0.800575 1.296085 0.101998 4 6 0 0.801301 -1.295897 0.101010 5 6 0 -0.388867 -0.779659 -0.783829 6 6 0 -0.389413 0.780419 -0.783068 7 6 0 2.100797 0.771927 -0.574594 8 6 0 2.101384 -0.770706 -0.574997 9 1 0 2.164148 -1.158467 -1.607387 10 1 0 2.987989 -1.162361 -0.047585 11 1 0 2.163093 1.160239 -1.606804 12 1 0 2.987222 1.163943 -0.047144 13 1 0 0.461585 -1.310573 2.320785 14 1 0 0.460619 1.308778 2.321693 15 1 0 0.800590 2.401836 0.149650 16 1 0 0.801557 -2.401680 0.147606 17 8 0 -1.686972 -1.155093 -0.259204 18 8 0 -1.687514 1.154740 -0.257549 19 6 0 -2.330004 -0.000731 0.313803 20 1 0 -0.375090 -1.241415 -1.788200 21 1 0 -0.376226 1.243230 -1.786962 22 1 0 -3.373591 -0.000759 -0.030454 23 1 0 -2.184274 -0.001465 1.402998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340789 0.000000 3 C 2.401057 1.513110 0.000000 4 C 1.513092 2.400932 2.591982 0.000000 5 C 2.473015 2.864648 2.551112 1.570331 0.000000 6 C 2.864977 2.472858 1.570135 2.551564 1.560078 7 C 2.902481 2.521158 1.556630 2.533974 2.941024 8 C 2.521087 2.902484 2.534177 1.556607 2.499008 9 H 3.472283 3.894369 3.287272 2.189717 2.709175 10 H 2.847803 3.350987 3.294104 2.195796 3.477309 11 H 3.894281 3.472318 2.189730 3.286900 3.309531 12 H 3.351163 2.848026 2.195707 3.294088 3.964627 13 H 1.078853 2.162392 3.439854 2.245668 3.262478 14 H 2.162385 1.078856 2.245612 3.439743 3.837637 15 H 3.348121 2.183836 1.106778 3.698053 3.522514 16 H 2.183854 3.348051 3.698047 1.106765 2.217122 17 O 2.928296 3.416193 3.510930 2.518150 1.449572 18 O 3.416194 2.927771 2.517903 3.511180 2.388588 19 C 3.244807 3.244625 3.395160 3.395262 2.362104 20 H 3.454525 3.906830 3.375492 2.226202 1.105518 21 H 3.907241 3.454467 2.226168 3.376118 2.257989 22 H 4.324817 4.324613 4.372986 4.373143 3.175348 23 H 2.891200 2.891185 3.505076 3.504909 2.934499 6 7 8 9 10 6 C 0.000000 7 C 2.498935 0.000000 8 C 2.941657 1.542633 0.000000 9 H 3.310506 2.190227 1.104594 0.000000 10 H 3.965120 2.192332 1.103461 1.764005 0.000000 11 H 2.708891 1.104592 2.190202 2.318706 2.916521 12 H 3.477116 1.103463 2.192306 2.916402 2.326305 13 H 3.838014 3.925181 3.371342 4.283970 3.466102 14 H 3.262094 3.371479 3.925197 4.942366 4.255304 15 H 2.216995 2.207187 3.504598 4.197884 4.186541 16 H 3.522828 3.504480 2.207211 2.546023 2.520813 17 O 2.388368 4.261463 3.820879 4.080286 4.679754 18 O 1.449605 3.820780 4.261908 4.691299 5.222392 19 C 2.362036 4.584566 4.584760 5.022820 5.455368 20 H 2.257943 3.414147 2.797562 2.547018 3.787650 21 H 1.105518 2.797786 3.415165 3.500556 4.486675 22 H 3.175214 5.555362 5.555600 5.873121 6.466786 23 H 2.934580 4.782347 4.782370 5.413857 5.495833 11 12 13 14 15 11 H 0.000000 12 H 1.764013 0.000000 13 H 4.942267 4.255486 0.000000 14 H 4.284107 3.466423 2.619352 0.000000 15 H 2.546195 2.520410 4.314016 2.455224 0.000000 16 H 4.197500 4.186732 2.455362 4.313977 4.803517 17 O 4.690394 5.222163 3.361073 4.164593 4.359687 18 O 4.080159 4.679477 4.164637 3.360162 2.812778 19 C 5.022400 5.455239 3.679216 3.678860 3.949670 20 H 3.499032 4.485774 4.193872 4.908473 4.290777 21 H 2.547055 3.787616 4.908913 4.193525 2.545139 22 H 5.872620 6.466587 4.685351 4.684938 4.819615 23 H 5.413693 5.495949 3.091386 3.091310 4.031892 16 17 18 19 20 16 H 0.000000 17 O 2.812872 0.000000 18 O 4.359787 2.309833 0.000000 19 C 3.949538 1.440270 1.440260 0.000000 20 H 2.545202 2.016510 3.131598 3.127203 0.000000 21 H 4.291281 3.131142 2.016535 3.126963 2.484646 22 H 4.819542 2.056574 2.056600 1.098903 3.690515 23 H 4.031406 2.083527 2.083506 1.098901 3.872256 21 22 23 21 H 0.000000 22 H 3.690125 0.000000 23 H 3.872228 1.862595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0314470 1.1515788 1.0471206 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0613186707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000579 -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) = -0.112162553599 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001923539 -0.000124192 -0.000942463 2 6 0.001944965 0.000141849 -0.000917736 3 6 -0.007435494 0.000602422 -0.002923504 4 6 -0.007493336 -0.000573452 -0.002963187 5 6 0.002233434 0.000399347 0.001726065 6 6 0.002237650 -0.000427535 0.001714904 7 6 -0.004391299 0.000235291 0.001892733 8 6 -0.004421589 -0.000220680 0.001885153 9 1 0.000550775 -0.000160903 0.000394670 10 1 -0.000959481 0.000120460 0.001077741 11 1 0.000549463 0.000163299 0.000394360 12 1 -0.000951702 -0.000122892 0.001074157 13 1 0.001870791 -0.000003779 -0.000071045 14 1 0.001872289 0.000003976 -0.000066700 15 1 -0.000765697 0.000077461 -0.000276183 16 1 -0.000769116 -0.000075630 -0.000278536 17 8 0.004485117 0.000114902 -0.000428448 18 8 0.004496620 -0.000139862 -0.000449744 19 6 0.004079658 -0.000005875 -0.000471016 20 1 0.000133764 0.000564271 -0.000118751 21 1 0.000136030 -0.000568526 -0.000120360 22 1 0.000358932 -0.000000544 -0.000097012 23 1 0.000314687 0.000000593 -0.000035096 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493336 RMS 0.001989467 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 = 0.000003535 at pt 33 Maximum DWI gradient std dev = 0.012506104 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25520 NET REACTION COORDINATE UP TO THIS POINT = 4.12139 # 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 0.633447 -0.671012 1.466107 2 6 0 0.633037 0.669976 1.466620 3 6 0 0.787222 1.298589 0.097904 4 6 0 0.787847 -1.298353 0.096846 5 6 0 -0.386810 -0.778885 -0.784681 6 6 0 -0.387321 0.779601 -0.783920 7 6 0 2.091398 0.772547 -0.569035 8 6 0 2.091918 -0.771292 -0.569454 9 1 0 2.174659 -1.162394 -1.598266 10 1 0 2.969076 -1.158923 -0.022445 11 1 0 2.173602 1.164229 -1.597671 12 1 0 2.968462 1.160449 -0.022073 13 1 0 0.504244 -1.311756 2.324258 14 1 0 0.503361 1.309969 2.325264 15 1 0 0.782225 2.404712 0.144725 16 1 0 0.783127 -2.404516 0.142636 17 8 0 -1.680703 -1.155466 -0.259772 18 8 0 -1.681222 1.155064 -0.258157 19 6 0 -2.321536 -0.000744 0.313452 20 1 0 -0.373048 -1.232471 -1.793702 21 1 0 -0.374102 1.234219 -1.792477 22 1 0 -3.365255 -0.000768 -0.030557 23 1 0 -2.174502 -0.001453 1.402513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340988 0.000000 3 C 2.403113 1.514038 0.000000 4 C 1.514025 2.403032 2.596942 0.000000 5 C 2.473582 2.864898 2.544249 1.557805 0.000000 6 C 2.865113 2.473476 1.557728 2.544536 1.558486 7 C 2.889859 2.506238 1.556407 2.535995 2.931716 8 C 2.506133 2.889842 2.536140 1.556390 2.488066 9 H 3.465137 3.889435 3.295210 2.194342 2.714797 10 H 2.812295 3.319527 3.288516 2.188933 3.462283 11 H 3.889335 3.465185 2.194329 3.294847 3.315472 12 H 3.319823 2.812647 2.188901 3.288606 3.949739 13 H 1.078734 2.163190 3.442474 2.245434 3.277717 14 H 2.163183 1.078739 2.245404 3.442401 3.850646 15 H 3.350861 2.186087 1.107125 3.703379 3.516494 16 H 2.186097 3.350815 3.703377 1.107121 2.207113 17 O 2.927225 3.415562 3.498710 2.498266 1.446203 18 O 3.415455 2.926767 2.498118 3.498798 2.385977 19 C 3.241882 3.241784 3.376256 3.376236 2.356812 20 H 3.457546 3.906560 3.366105 2.219502 1.106369 21 H 3.906844 3.457515 2.219540 3.366539 2.251311 22 H 4.321903 4.321779 4.352918 4.352954 3.169432 23 H 2.887375 2.887422 3.487682 3.487438 2.929857 6 7 8 9 10 6 C 0.000000 7 C 2.488026 0.000000 8 C 2.932217 1.543839 0.000000 9 H 3.316360 2.193227 1.103748 0.000000 10 H 3.950079 2.190812 1.104030 1.764744 0.000000 11 H 2.714490 1.103750 2.193204 2.326623 2.917388 12 H 3.462187 1.104028 2.190794 2.917209 2.319373 13 H 3.850900 3.903142 3.344605 4.266003 3.406724 14 H 3.277443 3.344795 3.903147 4.929493 4.205582 15 H 2.207082 2.210736 3.508896 4.207272 4.184467 16 H 3.516683 3.508814 2.210753 2.551463 2.521334 17 O 2.385802 4.247543 3.804756 4.081106 4.655833 18 O 1.446229 3.804685 4.247863 4.694073 5.199555 19 C 2.356767 4.566262 4.566382 5.021938 5.426304 20 H 2.251287 3.404908 2.790614 2.556153 3.783193 21 H 1.106363 2.790813 3.405747 3.503949 4.476268 22 H 3.169325 5.537421 5.537586 5.873477 6.439342 23 H 2.929940 4.762770 4.762735 5.409959 5.461376 11 12 13 14 15 11 H 0.000000 12 H 1.764746 0.000000 13 H 4.929380 4.205881 0.000000 14 H 4.266189 3.407209 2.621725 0.000000 15 H 2.551602 2.521041 4.317380 2.455805 0.000000 16 H 4.206903 4.184710 2.455886 4.317353 4.809229 17 O 4.693253 5.199491 3.387570 4.186994 4.347931 18 O 4.080938 4.655677 4.186923 3.386807 2.791506 19 C 5.021535 5.426327 3.707711 3.707479 3.930397 20 H 3.502574 4.475536 4.211118 4.919144 4.280333 21 H 2.556099 3.783187 4.919449 4.210875 2.541633 22 H 5.872989 6.439291 4.715597 4.715306 4.797775 23 H 5.409799 5.461643 3.121247 3.121258 4.014212 16 17 18 19 20 16 H 0.000000 17 O 2.791508 0.000000 18 O 4.347904 2.310531 0.000000 19 C 3.930170 1.439666 1.439663 0.000000 20 H 2.541621 2.017134 3.125626 3.123116 0.000000 21 H 4.280682 3.125218 2.017168 3.122910 2.466691 22 H 4.797611 2.055135 2.055168 1.098950 3.684979 23 H 4.013673 2.082973 2.082950 1.098942 3.869939 21 22 23 21 H 0.000000 22 H 3.684637 0.000000 23 H 3.869921 1.863218 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322828 1.1593512 1.0525839 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5217985554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000620 0.000000 0.000614 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) = -0.113274934597 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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 0.002078550 -0.000162390 -0.000251724 2 6 0.002098716 0.000174827 -0.000237801 3 6 -0.003200232 0.000963807 -0.000584328 4 6 -0.003222218 -0.000954015 -0.000599288 5 6 -0.000050769 0.000198958 -0.001416025 6 6 -0.000033855 -0.000206687 -0.001409129 7 6 -0.002524105 0.000254558 0.001963802 8 6 -0.002542548 -0.000244453 0.001958258 9 1 0.000176479 -0.000043707 0.000315875 10 1 -0.000454559 0.000116934 0.000482384 11 1 0.000177245 0.000045382 0.000315817 12 1 -0.000450786 -0.000117861 0.000482034 13 1 0.000988548 0.000159925 -0.000141234 14 1 0.000991881 -0.000159783 -0.000139562 15 1 -0.000422223 0.000071970 -0.000070848 16 1 -0.000423311 -0.000071392 -0.000071585 17 8 0.001960037 -0.000300431 -0.000233549 18 8 0.001970626 0.000278704 -0.000251235 19 6 0.002381348 -0.000003672 0.000123055 20 1 0.000015861 0.000113734 -0.000151838 21 1 0.000018415 -0.000114546 -0.000151354 22 1 0.000180967 -0.000000096 0.000068847 23 1 0.000285934 0.000000234 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222218 RMS 0.001037559 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 = 0.022060415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25316 NET REACTION COORDINATE UP TO THIS POINT = 4.37455 # 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 0.642656 -0.671099 1.465141 2 6 0 0.642339 0.670108 1.465700 3 6 0 0.775912 1.301619 0.095965 4 6 0 0.776459 -1.301350 0.094855 5 6 0 -0.387958 -0.778624 -0.791953 6 6 0 -0.388406 0.779313 -0.791163 7 6 0 2.082896 0.773360 -0.560352 8 6 0 2.083346 -0.772064 -0.560802 9 1 0 2.180820 -1.164030 -1.587374 10 1 0 2.954516 -1.155958 -0.001129 11 1 0 2.179840 1.165955 -1.586739 12 1 0 2.954018 1.157431 -0.000730 13 1 0 0.544170 -1.310779 2.327963 14 1 0 0.543489 1.309017 2.329057 15 1 0 0.764263 2.407729 0.142446 16 1 0 0.765134 -2.407504 0.140331 17 8 0 -1.676883 -1.156258 -0.261368 18 8 0 -1.677372 1.155791 -0.259810 19 6 0 -2.312508 -0.000757 0.315582 20 1 0 -0.373552 -1.230938 -1.801554 21 1 0 -0.374482 1.232673 -1.800297 22 1 0 -3.358467 -0.000771 -0.021521 23 1 0 -2.157373 -0.001441 1.403624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341208 0.000000 3 C 2.404998 1.514207 0.000000 4 C 1.514201 2.404964 2.602969 0.000000 5 C 2.483587 2.873558 2.543698 1.554200 0.000000 6 C 2.873621 2.483504 1.554168 2.543835 1.557937 7 C 2.874610 2.488123 1.554997 2.537813 2.927014 8 C 2.488017 2.874556 2.537890 1.554987 2.482100 9 H 3.453518 3.879723 3.299519 2.195674 2.716589 10 H 2.780240 3.291241 3.285640 2.185014 3.455419 11 H 3.879650 3.453573 2.195658 3.299217 3.317629 12 H 3.291610 2.780605 2.185014 3.285803 3.942480 13 H 1.078587 2.162649 3.443855 2.245176 3.299383 14 H 2.162648 1.078592 2.245167 3.443828 3.868661 15 H 3.353133 2.187509 1.107148 3.709405 3.514763 16 H 2.187515 3.353115 3.709404 1.107146 2.202731 17 O 2.931974 3.420112 3.490709 2.483311 1.444111 18 O 3.419870 2.931609 2.483233 3.490646 2.384894 19 C 3.240963 3.240981 3.358982 3.358866 2.352786 20 H 3.466612 3.914200 3.366852 2.218976 1.106386 21 H 3.914334 3.466576 2.219003 3.367127 2.249945 22 H 4.320704 4.320689 4.336256 4.336203 3.165840 23 H 2.879650 2.879795 3.465847 3.465545 2.924961 6 7 8 9 10 6 C 0.000000 7 C 2.482064 0.000000 8 C 2.927353 1.545424 0.000000 9 H 3.318352 2.194959 1.103173 0.000000 10 H 3.942659 2.189686 1.104331 1.764893 0.000000 11 H 2.716307 1.103177 2.194944 2.329986 2.916431 12 H 3.455367 1.104328 2.189680 2.916240 2.313389 13 H 3.868738 3.879907 3.317263 4.246178 3.355355 14 H 3.299210 3.317437 3.879864 4.912764 4.161601 15 H 2.202729 2.214471 3.513634 4.213832 4.185414 16 H 3.514846 3.513595 2.214483 2.556435 2.525822 17 O 2.384804 4.236597 3.791647 4.079244 4.638705 18 O 1.444127 3.791595 4.236769 4.693574 5.183193 19 C 2.352778 4.548197 4.548241 5.016418 5.401513 20 H 2.249938 3.404692 2.790409 2.564209 3.784600 21 H 1.106382 2.790545 3.405325 3.509857 4.474908 22 H 3.165776 5.522504 5.522594 5.872714 6.417837 23 H 2.925048 4.736813 4.736720 5.396073 5.425647 11 12 13 14 15 11 H 0.000000 12 H 1.764893 0.000000 13 H 4.912690 4.162000 0.000000 14 H 4.246360 3.355822 2.619797 0.000000 15 H 2.556549 2.525623 4.318823 2.457067 0.000000 16 H 4.213523 4.185675 2.457104 4.318816 4.815234 17 O 4.692931 5.183274 3.414906 4.209267 4.338694 18 O 4.079084 4.638631 4.209012 3.414372 2.773219 19 C 5.016098 5.401644 3.731816 3.731798 3.911177 20 H 3.508711 4.474371 4.231016 4.935006 4.279446 21 H 2.564102 3.784576 4.935140 4.230847 2.540030 22 H 5.872308 6.417891 4.739912 4.739833 4.777516 23 H 5.395971 5.426003 3.141194 3.141398 3.991319 16 17 18 19 20 16 H 0.000000 17 O 2.773161 0.000000 18 O 4.338550 2.312049 0.000000 19 C 3.910885 1.439469 1.439471 0.000000 20 H 2.540046 2.019015 3.126242 3.123325 0.000000 21 H 4.279679 3.125947 2.019042 3.123178 2.463611 22 H 4.777304 2.054361 2.054385 1.098939 3.686671 23 H 3.990750 2.082467 2.082450 1.099046 3.868700 21 22 23 21 H 0.000000 22 H 3.686406 0.000000 23 H 3.868700 1.863777 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0300043 1.1648888 1.0565385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7785874719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000579 0.000001 0.000713 Rot= 1.000000 -0.000001 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113818357160 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.81D-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 0.001126518 -0.000103895 0.000067195 2 6 0.001139125 0.000109845 0.000072710 3 6 -0.001187667 0.000249766 -0.000118671 4 6 -0.001195465 -0.000246072 -0.000123900 5 6 -0.000229001 0.000017003 -0.000973475 6 6 -0.000221327 -0.000019916 -0.000969807 7 6 -0.000761703 0.000111489 0.001079114 8 6 -0.000770129 -0.000106268 0.001073724 9 1 0.000052632 0.000008844 0.000153570 10 1 -0.000150635 0.000027378 0.000169219 11 1 0.000053876 -0.000007839 0.000154337 12 1 -0.000149775 -0.000028046 0.000170116 13 1 0.000396700 0.000115669 -0.000147657 14 1 0.000399439 -0.000116316 -0.000148249 15 1 -0.000164228 0.000002723 -0.000011197 16 1 -0.000164389 -0.000002641 -0.000011354 17 8 0.000223002 -0.000051186 -0.000499435 18 8 0.000227114 0.000041046 -0.000510010 19 6 0.001103097 -0.000001615 0.000535914 20 1 -0.000011895 -0.000005748 -0.000073292 21 1 -0.000010600 0.000005657 -0.000072965 22 1 0.000065979 -0.000000057 0.000174056 23 1 0.000229332 0.000000179 0.000010055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195465 RMS 0.000449040 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032042056 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25503 NET REACTION COORDINATE UP TO THIS POINT = 4.62959 # 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 0.650793 -0.671132 1.465304 2 6 0 0.650569 0.670171 1.465895 3 6 0 0.768061 1.302536 0.094939 4 6 0 0.768559 -1.302245 0.093794 5 6 0 -0.390073 -0.778651 -0.798466 6 6 0 -0.390470 0.779311 -0.797661 7 6 0 2.078991 0.773867 -0.551823 8 6 0 2.079368 -0.772528 -0.552351 9 1 0 2.186854 -1.164298 -1.577638 10 1 0 2.945775 -1.155208 0.015752 11 1 0 2.186068 1.166379 -1.576873 12 1 0 2.945336 1.156582 0.016350 13 1 0 0.573933 -1.310405 2.330359 14 1 0 0.573483 1.308659 2.331514 15 1 0 0.751756 2.408595 0.141146 16 1 0 0.752635 -2.408349 0.139020 17 8 0 -1.679145 -1.155228 -0.268663 18 8 0 -1.679620 1.154713 -0.267193 19 6 0 -2.301056 -0.000766 0.325714 20 1 0 -0.373712 -1.231856 -1.807514 21 1 0 -0.374524 1.233567 -1.806242 22 1 0 -3.354893 -0.000793 0.013978 23 1 0 -2.118846 -0.001407 1.409894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405622 1.514335 0.000000 4 C 1.514335 2.405620 2.604781 0.000000 5 C 2.493916 2.882595 2.543773 1.553289 0.000000 6 C 2.882538 2.493864 1.553284 2.543799 1.557962 7 C 2.862966 2.474334 1.554455 2.538561 2.927016 8 C 2.474275 2.862895 2.538582 1.554452 2.481682 9 H 3.444153 3.871504 3.300872 2.196424 2.719630 10 H 2.757258 3.271528 3.284694 2.183571 3.454364 11 H 3.871480 3.444186 2.196415 3.300691 3.320476 12 H 3.271839 2.757486 2.183577 3.284841 3.941320 13 H 1.078377 2.162373 3.444162 2.245032 3.316868 14 H 2.162376 1.078381 2.245032 3.444163 3.883565 15 H 3.353849 2.187993 1.107144 3.711180 3.513571 16 H 2.187995 3.353849 3.711179 1.107143 2.200131 17 O 2.944419 3.430502 3.487352 2.478759 1.443679 18 O 3.430173 2.944174 2.478736 3.487196 2.383921 19 C 3.234419 3.234542 3.342354 3.342180 2.349625 20 H 3.474962 3.921998 3.368399 2.219169 1.106273 21 H 3.922010 3.474926 2.219177 3.368548 2.250527 22 H 4.312913 4.313002 4.324808 4.324697 3.171007 23 H 2.850000 2.850230 3.429811 3.429490 2.910260 6 7 8 9 10 6 C 0.000000 7 C 2.481674 0.000000 8 C 2.927196 1.546395 0.000000 9 H 3.320930 2.195544 1.102838 0.000000 10 H 3.941387 2.189700 1.104467 1.764919 0.000000 11 H 2.719474 1.102841 2.195539 2.330676 2.916054 12 H 3.454352 1.104466 2.189700 2.915917 2.311789 13 H 3.883490 3.862171 3.296310 4.230284 3.317699 14 H 3.316798 3.296391 3.862086 4.898975 4.130516 15 H 2.200137 2.216776 3.516111 4.216549 4.186900 16 H 3.513579 3.516104 2.216783 2.559603 2.528918 17 O 2.383897 4.233813 3.788583 4.081599 4.633658 18 O 1.443687 3.788564 4.233859 4.695178 5.177845 19 C 2.349645 4.533756 4.533732 5.011775 5.381268 20 H 2.250528 3.408142 2.793567 2.571751 3.788030 21 H 1.106272 2.793676 3.408554 3.516059 4.477755 22 H 3.170982 5.517910 5.517925 5.882002 6.405552 23 H 2.910344 4.698001 4.697875 5.368120 5.378222 11 12 13 14 15 11 H 0.000000 12 H 1.764920 0.000000 13 H 4.898969 4.130885 0.000000 14 H 4.230386 3.317951 2.619064 0.000000 15 H 2.559676 2.528815 4.319171 2.457510 0.000000 16 H 4.216361 4.187090 2.457515 4.319175 4.816945 17 O 4.694800 5.177985 3.443161 4.231548 4.333366 18 O 4.081537 4.633640 4.231145 3.442885 2.765963 19 C 5.011621 5.381430 3.741566 3.741764 3.893424 20 H 3.515280 4.477409 4.245726 4.948025 4.279817 21 H 2.571722 3.788039 4.948013 4.245631 2.538015 22 H 5.881781 6.405654 4.745142 4.745290 4.762971 23 H 5.368126 5.378553 3.132378 3.132777 3.957042 16 17 18 19 20 16 H 0.000000 17 O 2.765876 0.000000 18 O 4.333161 2.309942 0.000000 19 C 3.893114 1.439736 1.439741 0.000000 20 H 2.538068 2.019428 3.126291 3.127443 0.000000 21 H 4.279963 3.126104 2.019447 3.127353 2.465423 22 H 4.762745 2.054443 2.054456 1.098978 3.704159 23 H 3.956500 2.083793 2.083784 1.099385 3.861504 21 22 23 21 H 0.000000 22 H 3.703977 0.000000 23 H 3.861521 1.864509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0282074 1.1668871 1.0586377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8792233836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000819 0.000001 0.001002 Rot= 1.000000 -0.000001 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114007370815 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108204 -0.000051735 0.000077251 2 6 0.000109113 0.000052634 0.000078438 3 6 -0.000135322 -0.000001702 0.000037266 4 6 -0.000135626 0.000002117 0.000036501 5 6 -0.000050551 -0.000007142 -0.000130223 6 6 -0.000049408 0.000006304 -0.000130385 7 6 -0.000029657 0.000021734 0.000184727 8 6 -0.000031823 -0.000020268 0.000181270 9 1 0.000009813 0.000005755 0.000041616 10 1 -0.000026873 0.000004844 0.000016304 11 1 0.000010399 -0.000005502 0.000042681 12 1 -0.000027295 -0.000005343 0.000016793 13 1 0.000052684 0.000052757 -0.000091386 14 1 0.000053104 -0.000053587 -0.000092498 15 1 -0.000016456 -0.000010304 0.000003742 16 1 -0.000016369 0.000010140 0.000003711 17 8 -0.000305539 0.000196253 -0.000399121 18 8 -0.000305705 -0.000197517 -0.000403713 19 6 0.000462251 0.000000433 0.000512168 20 1 0.000007173 -0.000000603 -0.000007864 21 1 0.000007461 0.000000433 -0.000007846 22 1 0.000187178 -0.000000002 0.000188718 23 1 0.000123243 0.000000300 -0.000158150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512168 RMS 0.000142337 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 = 0.000000232 at pt 15 Maximum DWI gradient std dev = 0.087078671 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24040 NET REACTION COORDINATE UP TO THIS POINT = 4.86999 # 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 0.649357 -0.671180 1.465372 2 6 0 0.649107 0.670174 1.465983 3 6 0 0.765242 1.302515 0.094892 4 6 0 0.765769 -1.302236 0.093711 5 6 0 -0.390395 -0.779000 -0.801956 6 6 0 -0.390765 0.779626 -0.801179 7 6 0 2.078295 0.773966 -0.547793 8 6 0 2.078638 -0.772585 -0.548437 9 1 0 2.189499 -1.164252 -1.573310 10 1 0 2.943172 -1.155245 0.022497 11 1 0 2.188902 1.166533 -1.572350 12 1 0 2.942706 1.156534 0.023391 13 1 0 0.575973 -1.310476 2.330475 14 1 0 0.575482 1.308657 2.331665 15 1 0 0.748279 2.408554 0.141140 16 1 0 0.749237 -2.408324 0.138961 17 8 0 -1.683009 -1.152613 -0.277781 18 8 0 -1.683497 1.152109 -0.276477 19 6 0 -2.285326 -0.000734 0.342502 20 1 0 -0.371713 -1.232724 -1.810568 21 1 0 -0.372406 1.234362 -1.809340 22 1 0 -3.349398 -0.000809 0.068000 23 1 0 -2.064697 -0.001291 1.419857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405643 1.514342 0.000000 4 C 1.514343 2.405647 2.604751 0.000000 5 C 2.496695 2.885171 2.544118 1.553290 0.000000 6 C 2.885125 2.496665 1.553289 2.544120 1.558626 7 C 2.860620 2.471567 1.554515 2.538675 2.927581 8 C 2.471549 2.860594 2.538684 1.554513 2.482023 9 H 3.442200 3.869784 3.300961 2.196590 2.720157 10 H 2.752779 3.267804 3.284692 2.183521 3.454555 11 H 3.869773 3.442210 2.196587 3.300893 3.321352 12 H 3.267919 2.752855 2.183522 3.284745 3.941706 13 H 1.078187 2.162330 3.444035 2.244817 3.320912 14 H 2.162331 1.078187 2.244817 3.444040 3.887263 15 H 3.353825 2.187924 1.107136 3.711135 3.513760 16 H 2.187923 3.353828 3.711135 1.107136 2.199723 17 O 2.951321 3.435408 3.487186 2.481311 1.444022 18 O 3.435205 2.951181 2.481302 3.487084 2.382735 19 C 3.212896 3.212977 3.326520 3.326407 2.346539 20 H 3.477024 3.924140 3.369107 2.219229 1.106125 21 H 3.924135 3.477001 2.219231 3.369181 2.251394 22 H 4.288600 4.288662 4.316207 4.316129 3.180897 23 H 2.795874 2.796019 3.385853 3.385654 2.888697 6 7 8 9 10 6 C 0.000000 7 C 2.482034 0.000000 8 C 2.927659 1.546551 0.000000 9 H 3.321537 2.195619 1.102750 0.000000 10 H 3.941739 2.189772 1.104452 1.764852 0.000000 11 H 2.720125 1.102751 2.195617 2.330786 2.916010 12 H 3.454562 1.104452 2.189771 2.915960 2.311780 13 H 3.887205 3.858277 3.291727 4.226628 3.309757 14 H 3.320876 3.291751 3.858243 4.895831 4.124201 15 H 2.199726 2.217082 3.516393 4.216800 4.187159 16 H 3.513757 3.516390 2.217085 2.560066 2.529253 17 O 2.382727 4.234622 3.790471 4.083485 4.635917 18 O 1.444027 3.790473 4.234628 4.695466 5.178739 19 C 2.346557 4.520396 4.520366 5.004814 5.364000 20 H 2.251395 3.409391 2.794445 2.573089 3.788746 21 H 1.106124 2.794531 3.409594 3.517445 4.478718 22 H 3.180890 5.517185 5.517174 5.892952 6.397753 23 H 2.888751 4.651565 4.651484 5.330076 5.325690 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 4.895831 4.124343 0.000000 14 H 4.226661 3.309837 2.619133 0.000000 15 H 2.560090 2.529215 4.319035 2.457242 0.000000 16 H 4.216731 4.187227 2.457239 4.319038 4.816879 17 O 4.695321 5.178813 3.454117 4.238849 4.332271 18 O 4.083500 4.635913 4.238600 3.453969 2.768862 19 C 5.004787 5.364086 3.722162 3.722297 3.879172 20 H 3.517092 4.478541 4.248810 4.951150 4.280474 21 H 2.573143 3.788789 4.951131 4.248757 2.537525 22 H 5.892895 6.397812 4.716202 4.716308 4.754087 23 H 5.330124 5.325858 3.084855 3.085109 3.918585 16 17 18 19 20 16 H 0.000000 17 O 2.768809 0.000000 18 O 4.332143 2.304722 0.000000 19 C 3.878980 1.440264 1.440271 0.000000 20 H 2.537563 2.018750 3.124362 3.132957 0.000000 21 H 4.280552 3.124260 2.018761 3.132914 2.467087 22 H 4.753943 2.055011 2.055021 1.098909 3.730045 23 H 3.918255 2.086433 2.086431 1.099714 3.849450 21 22 23 21 H 0.000000 22 H 3.729951 0.000000 23 H 3.849468 1.864933 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267800 1.1684666 1.0610991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9855606474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_IRC.chk" B after Tr= 0.000701 0.000001 0.000953 Rot= 1.000000 -0.000001 -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) = -0.114056188516 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=2.43D-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 -0.000017443 -0.000008497 -0.000003349 2 6 -0.000017870 0.000007660 -0.000003135 3 6 -0.000015372 0.000001291 -0.000009675 4 6 -0.000014967 -0.000001511 -0.000009979 5 6 -0.000032605 -0.000007938 -0.000037166 6 6 -0.000032687 0.000007918 -0.000037613 7 6 0.000000685 0.000001985 0.000023560 8 6 0.000000593 -0.000001273 0.000022687 9 1 0.000001005 0.000000876 0.000004974 10 1 -0.000003493 0.000000671 0.000001796 11 1 0.000001043 -0.000000815 0.000005367 12 1 -0.000003780 -0.000000792 0.000001814 13 1 -0.000001860 0.000000819 -0.000002694 14 1 -0.000001928 -0.000000890 -0.000002638 15 1 -0.000000736 -0.000000650 -0.000000539 16 1 -0.000000652 0.000000594 -0.000000601 17 8 -0.000127502 0.000216712 0.000142522 18 8 -0.000128068 -0.000218316 0.000140581 19 6 0.000056195 0.000001558 0.000042354 20 1 0.000004081 0.000003608 -0.000000948 21 1 0.000004226 -0.000003735 -0.000000904 22 1 0.000385466 0.000000262 0.000097124 23 1 -0.000054332 0.000000464 -0.000373537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385466 RMS 0.000083454 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 = 0.000000823 at pt 19 Maximum DWI gradient std dev = 0.420207286 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25114 NET REACTION COORDINATE UP TO THIS POINT = 5.12113 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000370 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 -5.12113 2 -0.10785 -4.86999 3 -0.10766 -4.62959 4 -0.10711 -4.37455 5 -0.10600 -4.12139 6 -0.10388 -3.86619 7 -0.10035 -3.60903 8 -0.09539 -3.35140 9 -0.08914 -3.09364 10 -0.08184 -2.83585 11 -0.07369 -2.57804 12 -0.06491 -2.32023 13 -0.05571 -2.06242 14 -0.04628 -1.80462 15 -0.03682 -1.54681 16 -0.02759 -1.28902 17 -0.01890 -1.03123 18 -0.01118 -0.77343 19 -0.00506 -0.51563 20 -0.00122 -0.25784 21 0.00000 0.00000 22 -0.00095 0.25773 23 -0.00327 0.51546 24 -0.00629 0.77319 25 -0.00960 1.03094 26 -0.01297 1.28870 27 -0.01626 1.54648 28 -0.01939 1.80427 29 -0.02233 2.06207 30 -0.02507 2.31988 31 -0.02759 2.57769 32 -0.02990 2.83551 33 -0.03200 3.09334 34 -0.03391 3.35116 35 -0.03564 3.60899 36 -0.03720 3.86681 37 -0.03860 4.12463 38 -0.03985 4.38245 39 -0.04097 4.64026 40 -0.04198 4.89806 41 -0.04287 5.15586 42 -0.04368 5.41366 43 -0.04440 5.67146 44 -0.04504 5.92926 45 -0.04562 6.18706 46 -0.04614 6.44487 47 -0.04661 6.70270 48 -0.04703 6.96052 49 -0.04741 7.21836 50 -0.04775 7.47620 51 -0.04806 7.73404 52 -0.04833 7.99188 53 -0.04858 8.24973 54 -0.04880 8.50758 55 -0.04899 8.76543 56 -0.04916 9.02328 57 -0.04931 9.28113 58 -0.04945 9.53898 59 -0.04956 9.79683 60 -0.04966 10.05468 61 -0.04975 10.31253 62 -0.04983 10.57039 63 -0.04989 10.82824 64 -0.04994 11.08610 65 -0.04999 11.34395 66 -0.05003 11.60179 -------------------------------------------------------------------------- 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 0.649357 -0.671180 1.465372 2 6 0 0.649107 0.670174 1.465983 3 6 0 0.765242 1.302515 0.094892 4 6 0 0.765769 -1.302236 0.093711 5 6 0 -0.390395 -0.779000 -0.801956 6 6 0 -0.390765 0.779626 -0.801179 7 6 0 2.078295 0.773966 -0.547793 8 6 0 2.078638 -0.772585 -0.548437 9 1 0 2.189499 -1.164252 -1.573310 10 1 0 2.943172 -1.155245 0.022497 11 1 0 2.188902 1.166533 -1.572350 12 1 0 2.942706 1.156534 0.023391 13 1 0 0.575973 -1.310476 2.330475 14 1 0 0.575482 1.308657 2.331665 15 1 0 0.748279 2.408554 0.141140 16 1 0 0.749237 -2.408324 0.138961 17 8 0 -1.683009 -1.152613 -0.277781 18 8 0 -1.683497 1.152109 -0.276477 19 6 0 -2.285326 -0.000734 0.342502 20 1 0 -0.371713 -1.232724 -1.810568 21 1 0 -0.372406 1.234362 -1.809340 22 1 0 -3.349398 -0.000809 0.068000 23 1 0 -2.064697 -0.001291 1.419857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405643 1.514342 0.000000 4 C 1.514343 2.405647 2.604751 0.000000 5 C 2.496695 2.885171 2.544118 1.553290 0.000000 6 C 2.885125 2.496665 1.553289 2.544120 1.558626 7 C 2.860620 2.471567 1.554515 2.538675 2.927581 8 C 2.471549 2.860594 2.538684 1.554513 2.482023 9 H 3.442200 3.869784 3.300961 2.196590 2.720157 10 H 2.752779 3.267804 3.284692 2.183521 3.454555 11 H 3.869773 3.442210 2.196587 3.300893 3.321352 12 H 3.267919 2.752855 2.183522 3.284745 3.941706 13 H 1.078187 2.162330 3.444035 2.244817 3.320912 14 H 2.162331 1.078187 2.244817 3.444040 3.887263 15 H 3.353825 2.187924 1.107136 3.711135 3.513760 16 H 2.187923 3.353828 3.711135 1.107136 2.199723 17 O 2.951321 3.435408 3.487186 2.481311 1.444022 18 O 3.435205 2.951181 2.481302 3.487084 2.382735 19 C 3.212896 3.212977 3.326520 3.326407 2.346539 20 H 3.477024 3.924140 3.369107 2.219229 1.106125 21 H 3.924135 3.477001 2.219231 3.369181 2.251394 22 H 4.288600 4.288662 4.316207 4.316129 3.180897 23 H 2.795874 2.796019 3.385853 3.385654 2.888697 6 7 8 9 10 6 C 0.000000 7 C 2.482034 0.000000 8 C 2.927659 1.546551 0.000000 9 H 3.321537 2.195619 1.102750 0.000000 10 H 3.941739 2.189772 1.104452 1.764852 0.000000 11 H 2.720125 1.102751 2.195617 2.330786 2.916010 12 H 3.454562 1.104452 2.189771 2.915960 2.311780 13 H 3.887205 3.858277 3.291727 4.226628 3.309757 14 H 3.320876 3.291751 3.858243 4.895831 4.124201 15 H 2.199726 2.217082 3.516393 4.216800 4.187159 16 H 3.513757 3.516390 2.217085 2.560066 2.529253 17 O 2.382727 4.234622 3.790471 4.083485 4.635917 18 O 1.444027 3.790473 4.234628 4.695466 5.178739 19 C 2.346557 4.520396 4.520366 5.004814 5.364000 20 H 2.251395 3.409391 2.794445 2.573089 3.788746 21 H 1.106124 2.794531 3.409594 3.517445 4.478718 22 H 3.180890 5.517185 5.517174 5.892952 6.397753 23 H 2.888751 4.651565 4.651484 5.330076 5.325690 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 4.895831 4.124343 0.000000 14 H 4.226661 3.309837 2.619133 0.000000 15 H 2.560090 2.529215 4.319035 2.457242 0.000000 16 H 4.216731 4.187227 2.457239 4.319038 4.816879 17 O 4.695321 5.178813 3.454117 4.238849 4.332271 18 O 4.083500 4.635913 4.238600 3.453969 2.768862 19 C 5.004787 5.364086 3.722162 3.722297 3.879172 20 H 3.517092 4.478541 4.248810 4.951150 4.280474 21 H 2.573143 3.788789 4.951131 4.248757 2.537525 22 H 5.892895 6.397812 4.716202 4.716308 4.754087 23 H 5.330124 5.325858 3.084855 3.085109 3.918585 16 17 18 19 20 16 H 0.000000 17 O 2.768809 0.000000 18 O 4.332143 2.304722 0.000000 19 C 3.878980 1.440264 1.440271 0.000000 20 H 2.537563 2.018750 3.124362 3.132957 0.000000 21 H 4.280552 3.124260 2.018761 3.132914 2.467087 22 H 4.753943 2.055011 2.055021 1.098909 3.730045 23 H 3.918255 2.086433 2.086431 1.099714 3.849450 21 22 23 21 H 0.000000 22 H 3.729951 0.000000 23 H 3.849468 1.864933 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267800 1.1684666 1.0610991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63753 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53880 -0.51918 -0.51494 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38060 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06154 0.08177 0.11361 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14838 Alpha virt. eigenvalues -- 0.15503 0.16503 0.17157 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20016 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159090 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122495 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899102 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899098 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 4.271161 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.271162 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 0.858613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858974 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858973 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483937 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483946 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773271 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862712 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862717 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865755 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883919 Mulliken charges: 1 1 C -0.159090 2 C -0.159068 3 C -0.122495 4 C -0.122494 5 C 0.100898 6 C 0.100902 7 C -0.271161 8 C -0.271162 9 H 0.132150 10 H 0.141387 11 H 0.132150 12 H 0.141386 13 H 0.145401 14 H 0.145400 15 H 0.141026 16 H 0.141027 17 O -0.483937 18 O -0.483946 19 C 0.226729 20 H 0.137288 21 H 0.137283 22 H 0.134245 23 H 0.116081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013690 2 C -0.013668 3 C 0.018531 4 C 0.018533 5 C 0.238186 6 C 0.238185 7 C 0.002375 8 C 0.002376 17 O -0.483937 18 O -0.483946 19 C 0.477055 APT charges: 1 1 C -0.159090 2 C -0.159068 3 C -0.122495 4 C -0.122494 5 C 0.100898 6 C 0.100902 7 C -0.271161 8 C -0.271162 9 H 0.132150 10 H 0.141387 11 H 0.132150 12 H 0.141386 13 H 0.145401 14 H 0.145400 15 H 0.141026 16 H 0.141027 17 O -0.483937 18 O -0.483946 19 C 0.226729 20 H 0.137288 21 H 0.137283 22 H 0.134245 23 H 0.116081 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013690 2 C -0.013668 3 C 0.018531 4 C 0.018533 5 C 0.238186 6 C 0.238185 7 C 0.002375 8 C 0.002376 17 O -0.483937 18 O -0.483946 19 C 0.477055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2722 Y= 0.0004 Z= -0.0536 Tot= 2.2729 N-N= 3.879855606474D+02 E-N=-6.995734156692D+02 KE=-3.767435152562D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.561 0.000 61.819 -5.063 0.008 43.103 This type of calculation cannot be archived. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 17:34:49 2017.