Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1288. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=100,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=10,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,18=10,42=100,44=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; ------------- TS_HF_IRC_exo ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.37261 1.36274 0.10685 C 2.29782 0.69849 -0.65465 C 2.29775 -0.69908 -0.65425 C 1.37237 -1.36283 0.10736 C -0.3859 -0.68664 -1.14231 C -1.43787 -1.14445 -0.20508 O -1.96708 0.00008 0.39279 C -1.43777 1.14458 -0.20512 C -0.38587 0.68653 -1.14236 C 0.94165 0.77962 1.44142 C 0.94095 -0.77922 1.44153 H 1.24285 2.42271 -0.00737 H 2.8522 1.22466 -1.40795 H 2.85214 -1.22577 -1.40717 H 1.24254 -2.42282 -0.00665 H -0.07607 -1.32065 -1.93772 O -1.81721 -2.23903 0.07217 O -1.81698 2.2392 0.07214 H -0.07608 1.32035 -1.93793 H -0.01004 1.17849 1.7566 H 1.67072 1.12389 2.16712 H -0.01137 -1.17717 1.756 H 1.66896 -1.12409 2.16804 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 = 100 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 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422715 -0.007367 13 1 0 2.852199 1.224656 -1.407950 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937719 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072140 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167119 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370080 0.000000 3 C 2.384579 1.397562 0.000000 4 C 2.725565 2.384562 1.370016 0.000000 5 C 2.975349 3.059202 2.727691 2.260613 0.000000 6 C 3.779172 4.189743 3.788798 2.835978 1.481429 7 O 3.618309 4.446830 4.446786 3.618140 2.308302 8 C 2.836052 3.788896 4.189858 3.779106 2.310442 9 C 2.260539 2.727668 3.059401 2.975405 1.373171 10 C 1.518829 2.497861 2.901272 2.560335 3.253910 11 C 2.560409 2.901502 2.497928 1.518799 2.906082 12 H 1.073981 2.122476 3.358101 3.789494 3.689039 13 H 2.121992 1.073148 2.139210 3.343819 3.769468 14 H 3.343897 2.139236 1.073148 2.121863 3.293283 15 H 3.789487 3.357982 2.122292 1.073977 2.637386 16 H 3.671444 3.370240 2.769234 2.506409 1.063314 17 O 4.811335 5.107914 4.453321 3.307930 2.435885 18 O 3.308007 4.453495 5.108045 4.811216 3.476127 19 H 2.506314 2.769280 3.370605 3.671599 2.181061 20 H 2.160406 3.372055 3.829272 3.330064 3.467510 21 H 2.095384 2.921749 3.417087 3.242744 4.296510 22 H 3.329601 3.829060 3.371932 2.160377 2.963285 23 H 3.243553 3.418310 2.922555 2.095559 3.920736 6 7 8 9 10 6 C 0.000000 7 O 1.395518 0.000000 8 C 2.289033 1.395543 0.000000 9 C 2.310345 2.308274 1.481465 0.000000 10 C 3.474930 3.188734 2.916496 2.906352 0.000000 11 C 2.916084 3.188078 3.474307 3.253515 1.558837 12 H 4.466548 4.041403 2.976319 2.637287 2.211215 13 H 5.046215 5.288451 4.456127 3.293203 3.459360 14 H 4.455994 5.288432 5.046473 3.769845 3.973165 15 H 2.976277 4.041249 4.466520 3.689113 3.527468 16 H 2.210788 3.278951 3.306582 2.181129 4.106756 17 O 1.191166 2.266915 3.416096 3.476024 4.312587 18 O 3.416091 2.266934 1.191162 2.435961 3.408129 19 H 3.306429 3.278903 2.210813 1.063307 3.570453 20 H 3.359010 2.660571 2.426505 2.964328 1.078955 21 H 4.520629 4.200576 3.910336 3.920907 1.084764 22 H 2.425248 2.658775 3.357254 3.466137 2.199141 23 H 3.909545 4.199536 4.520019 4.296439 2.163577 11 12 13 14 15 11 C 0.000000 12 H 3.527440 0.000000 13 H 3.973405 2.446831 0.000000 14 H 3.459360 4.226197 2.450431 0.000000 15 H 2.211247 4.845530 4.225953 2.446459 0.000000 16 H 3.570269 4.413455 3.915864 2.977402 2.585057 17 O 3.407884 5.576935 5.999276 5.001803 3.066283 18 O 4.311877 3.066361 5.002121 5.999595 5.576853 19 H 4.106494 2.584926 2.977392 3.916501 4.413602 20 H 2.199149 2.495878 4.267190 4.897140 4.200880 21 H 2.163529 2.568738 3.766583 4.437587 4.181833 22 H 1.078967 4.200202 4.896875 4.267050 2.496174 23 H 1.084779 4.182557 4.438959 3.767274 2.568619 16 17 18 19 20 16 H 0.000000 17 O 2.813301 0.000000 18 O 4.443292 4.478234 0.000000 19 H 2.641001 4.443111 2.813428 0.000000 20 H 4.460720 4.216943 2.688411 3.697836 0.000000 21 H 5.086918 5.278613 4.218644 4.465570 1.731034 22 H 3.697070 2.687731 4.215115 4.459471 2.355656 23 H 4.465535 4.217720 5.277908 5.087180 2.879268 21 22 23 21 H 0.000000 22 H 2.879814 0.000000 23 H 2.247979 1.730927 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2022790 0.9009221 0.6866069 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2964011990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591222 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-01 9.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-04 2.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.87D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-08 2.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-10 2.19D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-12 1.62D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.86D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 475 with 72 vectors. End of Minotr F.D. properties file 721 does 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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44278 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11760 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47683 0.49054 0.56538 0.57762 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68331 0.72612 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16328 1.18562 1.21674 1.23285 Alpha virt. eigenvalues -- 1.26239 1.26630 1.29434 1.29752 1.30152 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42169 1.43182 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70227 1.76964 1.77254 Alpha virt. eigenvalues -- 1.82425 1.88872 1.90565 1.93181 1.93629 Alpha virt. eigenvalues -- 1.96266 1.96588 2.00683 2.02866 2.09146 Alpha virt. eigenvalues -- 2.14256 2.16491 2.32312 2.43101 2.51571 Alpha virt. eigenvalues -- 2.64007 3.29753 3.57297 3.74201 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466292 0.441508 -0.103384 -0.041957 -0.019634 0.001198 2 C 0.441508 5.267113 0.422034 -0.103385 -0.030610 0.000286 3 C -0.103384 0.422034 5.267119 0.441475 -0.026795 0.000026 4 C -0.041957 -0.103385 0.441475 5.466279 0.046150 -0.005689 5 C -0.019634 -0.030610 -0.026795 0.046150 5.966754 0.145207 6 C 0.001198 0.000286 0.000026 -0.005689 0.145207 4.406720 7 O -0.000442 -0.000014 -0.000014 -0.000443 -0.104352 0.185062 8 C -0.005690 0.000027 0.000285 0.001198 -0.075611 -0.082153 9 C 0.046130 -0.026798 -0.030584 -0.019629 0.187417 -0.075633 10 C 0.263958 -0.105639 0.009931 -0.063639 -0.002607 0.002130 11 C -0.063626 0.009940 -0.105598 0.263957 -0.015599 -0.018076 12 H 0.397117 -0.036356 0.003160 0.000028 0.000446 -0.000021 13 H -0.036909 0.404822 -0.034953 0.002528 -0.000005 0.000002 14 H 0.002528 -0.034946 0.404828 -0.036926 0.000893 -0.000020 15 H 0.000028 0.003161 -0.036377 0.397119 -0.009922 0.000763 16 H 0.000604 -0.000014 -0.005091 -0.009597 0.395173 -0.025843 17 O 0.000001 0.000002 0.000031 -0.000238 -0.082103 0.565246 18 O -0.000238 0.000031 0.000002 0.000001 0.003661 -0.001272 19 H -0.009600 -0.005094 -0.000014 0.000604 -0.024586 0.002258 20 H -0.042820 0.003846 -0.000266 0.002907 0.000570 -0.000183 21 H -0.053601 -0.001976 0.000169 0.003718 -0.000019 0.000004 22 H 0.002905 -0.000265 0.003845 -0.042836 -0.004786 0.002823 23 H 0.003718 0.000165 -0.001966 -0.053565 0.001203 0.000034 7 8 9 10 11 12 1 C -0.000442 -0.005690 0.046130 0.263958 -0.063626 0.397117 2 C -0.000014 0.000027 -0.026798 -0.105639 0.009940 -0.036356 3 C -0.000014 0.000285 -0.030584 0.009931 -0.105598 0.003160 4 C -0.000443 0.001198 -0.019629 -0.063639 0.263957 0.000028 5 C -0.104352 -0.075611 0.187417 -0.002607 -0.015599 0.000446 6 C 0.185062 -0.082153 -0.075633 0.002130 -0.018076 -0.000021 7 O 8.640012 0.185097 -0.104350 0.000847 0.000843 0.000022 8 C 0.185097 4.406596 0.145219 -0.018062 0.002128 0.000762 9 C -0.104350 0.145219 5.966738 -0.015576 -0.002611 -0.009924 10 C 0.000847 -0.018062 -0.015576 5.494905 0.219269 -0.033035 11 C 0.000843 0.002128 -0.002611 0.219269 5.494935 0.002203 12 H 0.000022 0.000762 -0.009924 -0.033035 0.002203 0.415088 13 H 0.000000 -0.000020 0.000893 0.001921 -0.000001 -0.002020 14 H 0.000000 0.000002 -0.000005 -0.000001 0.001922 -0.000032 15 H 0.000022 -0.000021 0.000446 0.002203 -0.033025 0.000001 16 H 0.001394 0.002257 -0.024577 0.000012 0.000206 -0.000007 17 O -0.045014 -0.001272 0.003662 0.000035 -0.002746 0.000000 18 O -0.045012 0.565252 -0.082091 -0.002743 0.000035 0.001407 19 H 0.001395 -0.025842 0.395169 0.000205 0.000012 0.000216 20 H 0.000583 0.002833 -0.004763 0.380081 -0.032872 -0.000603 21 H 0.000026 0.000034 0.001202 0.396842 -0.043411 -0.000868 22 H 0.000597 -0.000185 0.000573 -0.032878 0.380055 -0.000038 23 H 0.000026 0.000004 -0.000019 -0.043399 0.396845 -0.000021 13 14 15 16 17 18 1 C -0.036909 0.002528 0.000028 0.000604 0.000001 -0.000238 2 C 0.404822 -0.034946 0.003161 -0.000014 0.000002 0.000031 3 C -0.034953 0.404828 -0.036377 -0.005091 0.000031 0.000002 4 C 0.002528 -0.036926 0.397119 -0.009597 -0.000238 0.000001 5 C -0.000005 0.000893 -0.009922 0.395173 -0.082103 0.003661 6 C 0.000002 -0.000020 0.000763 -0.025843 0.565246 -0.001272 7 O 0.000000 0.000000 0.000022 0.001394 -0.045014 -0.045012 8 C -0.000020 0.000002 -0.000021 0.002257 -0.001272 0.565252 9 C 0.000893 -0.000005 0.000446 -0.024577 0.003662 -0.082091 10 C 0.001921 -0.000001 0.002203 0.000012 0.000035 -0.002743 11 C -0.000001 0.001922 -0.033025 0.000206 -0.002746 0.000035 12 H -0.002020 -0.000032 0.000001 -0.000007 0.000000 0.001407 13 H 0.422452 -0.001636 -0.000032 0.000000 0.000000 0.000000 14 H -0.001636 0.422457 -0.002022 0.000138 0.000000 0.000000 15 H -0.000032 -0.002022 0.415098 0.000216 0.001408 0.000000 16 H 0.000000 0.000138 0.000216 0.378447 -0.000911 -0.000003 17 O 0.000000 0.000000 0.001408 -0.000911 8.142156 -0.000001 18 O 0.000000 0.000000 0.000000 -0.000003 -0.000001 8.142123 19 H 0.000138 0.000000 -0.000007 -0.000122 -0.000003 -0.000911 20 H -0.000026 0.000001 -0.000038 -0.000008 -0.000009 0.003007 21 H -0.000026 -0.000006 -0.000021 0.000001 0.000000 -0.000020 22 H 0.000001 -0.000026 -0.000600 0.000035 0.003003 -0.000009 23 H -0.000006 -0.000026 -0.000871 0.000001 -0.000020 0.000000 19 20 21 22 23 1 C -0.009600 -0.042820 -0.053601 0.002905 0.003718 2 C -0.005094 0.003846 -0.001976 -0.000265 0.000165 3 C -0.000014 -0.000266 0.000169 0.003845 -0.001966 4 C 0.000604 0.002907 0.003718 -0.042836 -0.053565 5 C -0.024586 0.000570 -0.000019 -0.004786 0.001203 6 C 0.002258 -0.000183 0.000004 0.002823 0.000034 7 O 0.001395 0.000583 0.000026 0.000597 0.000026 8 C -0.025842 0.002833 0.000034 -0.000185 0.000004 9 C 0.395169 -0.004763 0.001202 0.000573 -0.000019 10 C 0.000205 0.380081 0.396842 -0.032878 -0.043399 11 C 0.000012 -0.032872 -0.043411 0.380055 0.396845 12 H 0.000216 -0.000603 -0.000868 -0.000038 -0.000021 13 H 0.000138 -0.000026 -0.000026 0.000001 -0.000006 14 H 0.000000 0.000001 -0.000006 -0.000026 -0.000026 15 H -0.000007 -0.000038 -0.000021 -0.000600 -0.000871 16 H -0.000122 -0.000008 0.000001 0.000035 0.000001 17 O -0.000003 -0.000009 0.000000 0.003003 -0.000020 18 O -0.000911 0.003007 -0.000020 -0.000009 0.000000 19 H 0.378467 0.000034 0.000001 -0.000008 0.000001 20 H 0.000034 0.457468 -0.025148 -0.004041 0.001856 21 H 0.000001 -0.025148 0.472132 0.001861 -0.006037 22 H -0.000008 -0.004041 0.001861 0.457512 -0.025164 23 H 0.000001 0.001856 -0.006037 -0.025164 0.472111 Mulliken charges: 1 1 C -0.248085 2 C -0.207839 3 C -0.207864 4 C -0.248060 5 C -0.350845 6 C 0.897132 7 O -0.716286 8 C 0.897163 9 C -0.350891 10 C -0.454760 11 C -0.454785 12 H 0.262474 13 H 0.242876 14 H 0.242876 15 H 0.262471 16 H 0.287689 17 O -0.583225 18 O -0.583217 19 H 0.287686 20 H 0.257590 21 H 0.255142 22 H 0.257628 23 H 0.255131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014389 2 C 0.035037 3 C 0.035012 4 C 0.014410 5 C -0.063157 6 C 0.897132 7 O -0.716286 8 C 0.897163 9 C -0.063205 10 C 0.057973 11 C 0.057974 17 O -0.583225 18 O -0.583217 APT charges: 1 1 C -0.545428 2 C -0.695857 3 C -0.695808 4 C -0.545505 5 C -0.544895 6 C -0.107258 7 O -0.539163 8 C -0.107231 9 C -0.545025 10 C -0.979414 11 C -0.978983 12 H 0.576515 13 H 0.699740 14 H 0.699750 15 H 0.576522 16 H 0.633820 17 O 0.232769 18 O 0.232837 19 H 0.633816 20 H 0.384210 21 H 0.615243 22 H 0.384039 23 H 0.615309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031087 2 C 0.003884 3 C 0.003941 4 C 0.031016 5 C 0.088925 6 C -0.107258 7 O -0.539163 8 C -0.107231 9 C 0.088790 10 C 0.020039 11 C 0.020364 17 O 0.232769 18 O 0.232837 Electronic spatial extent (au): = 1847.4466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0001 Z= -2.2072 Tot= 5.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0095 YY= -84.6383 ZZ= -70.1074 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7577 YY= -4.3866 ZZ= 10.1443 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5729 YYY= -0.0048 ZZZ= 1.6718 XYY= 30.7265 XXY= 0.0025 XXZ= -14.3751 XZZ= 0.5405 YZZ= 0.0002 YYZ= -5.9655 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5601 YYYY= -857.6189 ZZZZ= -408.7364 XXXY= -0.0139 XXXZ= -12.8962 YYYX= -0.0070 YYYZ= 0.0030 ZZZX= -7.5778 ZZZY= -0.0078 XXYY= -375.4303 XXZZ= -245.9180 YYZZ= -186.0739 XXYZ= 0.0064 YYXZ= -0.9526 ZZXY= -0.0015 N-N= 8.242964011990D+02 E-N=-3.065713827927D+03 KE= 6.044421383787D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.865 0.001 122.582 -7.891 -0.004 70.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015354 -0.000014869 -0.000018682 2 6 -0.000006264 0.000011752 0.000005903 3 6 0.000021026 0.000027681 -0.000036043 4 6 -0.000043451 -0.000026661 0.000010050 5 6 0.000002760 0.000007385 0.000030509 6 6 -0.000005226 -0.000010357 -0.000013946 7 8 -0.000003756 0.000011505 -0.000010206 8 6 0.000010847 -0.000034887 0.000002285 9 6 0.000029690 0.000008362 0.000008242 10 6 0.000025954 -0.000015969 -0.000018430 11 6 -0.000006711 0.000005786 0.000014107 12 1 0.000011874 -0.000002711 -0.000004828 13 1 0.000003153 0.000005472 0.000004981 14 1 0.000005075 0.000004789 -0.000001374 15 1 -0.000002046 -0.000003537 0.000014645 16 1 -0.000007240 0.000009777 -0.000006332 17 8 -0.000001231 -0.000004546 0.000009473 18 8 0.000006936 0.000002338 0.000002340 19 1 -0.000004136 0.000003725 -0.000006779 20 1 -0.000016485 0.000009993 0.000005855 21 1 -0.000009997 0.000009310 0.000013615 22 1 0.000001400 -0.000003791 0.000006459 23 1 0.000003179 -0.000000545 -0.000011843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043451 RMS 0.000014062 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 0.2806 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418020 1.357790 0.104200 2 6 0 2.363080 0.693390 -0.650282 3 6 0 2.363008 -0.693986 -0.649881 4 6 0 1.417778 -1.357884 0.104705 5 6 0 -0.307695 -0.692645 -1.123617 6 6 0 -1.373190 -1.145051 -0.198615 7 8 0 -1.903335 0.000082 0.397832 8 6 0 -1.373089 1.145177 -0.198656 9 6 0 -0.307663 0.692523 -1.123673 10 6 0 1.004468 0.779476 1.447654 11 6 0 1.003771 -0.779081 1.447773 12 1 0 1.298954 2.419694 -0.004758 13 1 0 2.926382 1.224538 -1.393411 14 1 0 2.926316 -1.225658 -1.392633 15 1 0 1.298635 -2.419796 -0.004054 16 1 0 -0.023882 -1.318610 -1.936820 17 8 0 -1.755006 -2.239111 0.078504 18 8 0 -1.754775 2.239274 0.078472 19 1 0 -0.023901 1.318303 -1.937027 20 1 0 0.054380 1.177994 1.768252 21 1 0 1.739252 1.125645 2.166523 22 1 0 0.053045 -1.176679 1.767662 23 1 0 1.737494 -1.125853 2.167455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379785 0.000000 3 C 2.381475 1.387376 0.000000 4 C 2.715673 2.381454 1.379718 0.000000 5 C 2.947865 3.046010 2.712394 2.220039 0.000000 6 C 3.761218 4.188506 3.790288 2.815458 1.481748 7 O 3.600137 4.447641 4.447597 3.599970 2.311005 8 C 2.815530 3.790387 4.188621 3.761153 2.316939 9 C 2.219962 2.712373 3.046205 2.947918 1.385168 10 C 1.519981 2.500914 2.901099 2.557859 3.240424 11 C 2.557930 2.901331 2.500984 1.519950 2.887812 12 H 1.074100 2.128190 3.353118 3.781031 3.676931 13 H 2.129731 1.073159 2.133298 3.345017 3.769302 14 H 3.345096 2.133323 1.073160 2.129599 3.288663 15 H 3.781022 3.352996 2.128004 1.074096 2.610894 16 H 3.661688 3.376523 2.782734 2.499549 1.064745 17 O 4.796503 5.107770 4.458250 3.292993 2.435437 18 O 3.293069 4.458426 5.107901 4.796386 3.483562 19 H 2.499460 2.782787 3.376890 3.661841 2.187714 20 H 2.158914 3.378497 3.831637 3.325195 3.463134 21 H 2.100062 2.917258 3.410610 3.243818 4.280326 22 H 3.324725 3.831432 3.378378 2.158879 2.953627 23 H 3.244621 3.411839 2.918075 2.100237 3.898926 6 7 8 9 10 6 C 0.000000 7 O 1.395755 0.000000 8 C 2.290228 1.395780 0.000000 9 C 2.316842 2.310979 1.481785 0.000000 10 C 3.473798 3.188244 2.914936 2.888074 0.000000 11 C 2.914528 3.187591 3.473177 3.240033 1.558557 12 H 4.459299 4.033765 2.966783 2.610806 2.210552 13 H 5.052605 5.294716 4.463092 3.288593 3.458828 14 H 4.462951 5.294689 5.052853 3.769665 3.972568 15 H 2.966729 4.033601 4.459261 3.676992 3.525526 16 H 2.207286 3.274430 3.303304 2.187783 4.112680 17 O 1.191446 2.266706 3.417028 3.483462 4.312903 18 O 3.417022 2.266725 1.191442 2.435514 3.408679 19 H 3.303146 3.274378 2.207310 1.064738 3.578260 20 H 3.362003 2.664240 2.430528 2.954655 1.079012 21 H 4.520756 4.202809 3.909107 3.899083 1.084671 22 H 2.429279 2.662447 3.360250 3.461769 2.198671 23 H 3.908327 4.201777 4.520153 4.280267 2.164652 11 12 13 14 15 11 C 0.000000 12 H 3.525499 0.000000 13 H 3.972814 2.450568 0.000000 14 H 3.458832 4.226476 2.450196 0.000000 15 H 2.210587 4.839491 4.226233 2.450196 0.000000 16 H 3.578077 4.411086 3.932805 3.001408 2.587904 17 O 3.408436 5.571182 6.006562 5.010599 3.060096 18 O 4.312195 3.060186 5.010925 6.006873 5.571091 19 H 4.112421 2.587793 3.001413 3.933431 4.411221 20 H 2.198680 2.496868 4.271613 4.900689 4.199207 21 H 2.164604 2.565714 3.753957 4.427791 4.180394 22 H 1.079025 4.198532 4.900439 4.271481 2.497161 23 H 1.084686 4.181117 4.429172 3.754662 2.565607 16 17 18 19 20 16 H 0.000000 17 O 2.811697 0.000000 18 O 4.440262 4.478384 0.000000 19 H 2.636913 4.440077 2.811824 0.000000 20 H 4.468413 4.219684 2.693457 3.708761 0.000000 21 H 5.091213 5.281216 4.219994 4.470453 1.732096 22 H 3.707998 2.692780 4.217856 4.467167 2.354674 23 H 4.470422 4.219078 5.280518 5.091482 2.880963 21 22 23 21 H 0.000000 22 H 2.881507 0.000000 23 H 2.251499 1.731989 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051407 0.9038649 0.6879259 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0093376072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.119267 -0.000004 0.012008 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604277546 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-01 9.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-06 2.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.23D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.32D-10 2.10D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-12 1.56D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-14 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 475 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007439299 -0.001737412 -0.003411630 2 6 0.001197777 -0.002185030 -0.001099901 3 6 0.001224797 0.002223473 -0.001142703 4 6 -0.007466136 0.001696529 -0.003384787 5 6 0.006095004 -0.003440413 0.004595127 6 6 0.000381229 -0.000272937 0.000034688 7 8 0.000326259 0.000011488 -0.000697570 8 6 0.000397664 0.000227798 0.000051329 9 6 0.006123212 0.003456431 0.004572379 10 6 0.000074054 -0.000035621 -0.000026639 11 6 0.000042007 0.000025360 0.000007507 12 1 -0.000132353 -0.000113539 -0.000066350 13 1 0.000358655 -0.000018293 0.000360381 14 1 0.000360300 0.000028656 0.000353794 15 1 -0.000146615 0.000107297 -0.000047177 16 1 -0.000487206 0.000336519 0.000045628 17 8 -0.000390260 0.000017968 -0.000037978 18 8 -0.000382208 -0.000020052 -0.000045163 19 1 -0.000484332 -0.000323204 0.000045384 20 1 0.000034920 -0.000005670 0.000152123 21 1 0.000123227 0.000053651 -0.000193141 22 1 0.000052729 0.000011926 0.000152930 23 1 0.000136574 -0.000044926 -0.000218229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466136 RMS 0.002079883 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 = 0.000007771 at pt 43 Maximum DWI gradient std dev = 0.037267168 at pt 39 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 = 0.28058 NET REACTION COORDINATE UP TO THIS POINT = 0.28058 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400093 1.353206 0.095549 2 6 0 2.365744 0.688088 -0.652696 3 6 0 2.365667 -0.688666 -0.652339 4 6 0 1.399818 -1.353328 0.096056 5 6 0 -0.292886 -0.699705 -1.111681 6 6 0 -1.372211 -1.145672 -0.198739 7 8 0 -1.902771 0.000084 0.396541 8 6 0 -1.372077 1.145760 -0.198753 9 6 0 -0.292815 0.699615 -1.111739 10 6 0 1.004503 0.779375 1.447707 11 6 0 1.003840 -0.778961 1.447860 12 1 0 1.294475 2.417382 -0.006659 13 1 0 2.938475 1.224836 -1.384361 14 1 0 2.938394 -1.225849 -1.383686 15 1 0 1.294014 -2.417519 -0.005811 16 1 0 -0.035985 -1.315645 -1.942765 17 8 0 -1.755838 -2.239224 0.078545 18 8 0 -1.755582 2.239365 0.078501 19 1 0 -0.035972 1.315444 -1.942925 20 1 0 0.055582 1.177259 1.772860 21 1 0 1.743821 1.127579 2.160722 22 1 0 0.054397 -1.175987 1.772496 23 1 0 1.742368 -1.127650 2.161458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390948 0.000000 3 C 2.379267 1.376754 0.000000 4 C 2.706535 2.379290 1.390948 0.000000 5 C 2.921989 3.033965 2.697966 2.179701 0.000000 6 C 3.743884 4.188205 3.792934 2.795384 1.482327 7 O 3.581961 4.449097 4.449055 3.581775 2.314339 8 C 2.795456 3.792998 4.188269 3.743762 2.324614 9 C 2.179601 2.697923 3.034122 2.922045 1.399319 10 C 1.521218 2.504596 2.901397 2.555711 3.228214 11 C 2.555758 2.901611 2.504708 1.521207 2.870371 12 H 1.074277 2.134348 3.348416 3.773580 3.668381 13 H 2.138511 1.073057 2.127311 3.347541 3.770928 14 H 3.347542 2.127306 1.073057 2.138482 3.285116 15 H 3.773579 3.348412 2.134332 1.074278 2.586907 16 H 3.652371 3.383419 2.797541 2.493941 1.065872 17 O 4.781814 5.107965 4.463768 3.277694 2.434540 18 O 3.277781 4.463904 5.108051 4.781663 3.492011 19 H 2.493809 2.797589 3.383776 3.652572 2.194948 20 H 2.156858 3.385182 3.834026 3.320017 3.459045 21 H 2.105706 2.914663 3.405694 3.245934 4.265649 22 H 3.319618 3.833883 3.385156 2.156864 2.943794 23 H 3.246503 3.406606 2.915247 2.105744 3.877994 6 7 8 9 10 6 C 0.000000 7 O 1.395926 0.000000 8 C 2.291431 1.395916 0.000000 9 C 2.324596 2.314348 1.482362 0.000000 10 C 3.473523 3.188180 2.914310 2.870568 0.000000 11 C 2.913999 3.187565 3.472876 3.227855 1.558336 12 H 4.454600 4.028433 2.960477 2.586777 2.209600 13 H 5.060338 5.301819 4.471328 3.285028 3.458220 14 H 4.471224 5.301792 5.060510 3.771217 3.972109 15 H 2.960334 4.028167 4.454461 3.668464 3.523729 16 H 2.203638 3.269310 3.299278 2.194958 4.119105 17 O 1.191601 2.266542 3.417935 3.491989 4.313471 18 O 3.417939 2.266537 1.191603 2.434582 3.409453 19 H 3.299213 3.269282 2.203658 1.065873 3.586969 20 H 3.364789 2.667422 2.434432 2.944560 1.079114 21 H 4.521547 4.204904 3.908488 3.878149 1.084540 22 H 2.433495 2.665877 3.363206 3.457925 2.198097 23 H 3.907872 4.204017 4.520925 4.265523 2.165786 11 12 13 14 15 11 C 0.000000 12 H 3.523734 0.000000 13 H 3.972340 2.454173 0.000000 14 H 3.458303 4.227506 2.450685 0.000000 15 H 2.209577 4.834901 4.227458 2.454099 0.000000 16 H 3.586865 4.410683 3.951363 3.027798 2.595152 17 O 3.409284 5.567374 6.014680 5.020046 3.056223 18 O 4.312754 3.056434 5.020298 6.014907 5.567200 19 H 4.118879 2.594895 3.027794 3.951933 4.410928 20 H 2.198093 2.497888 4.275672 4.904010 4.197596 21 H 2.165788 2.561844 3.742228 4.419102 4.178985 22 H 1.079102 4.197080 4.903835 4.275677 2.498085 23 H 1.084542 4.179545 4.420146 3.742749 2.561609 16 17 18 19 20 16 H 0.000000 17 O 2.810087 0.000000 18 O 4.436285 4.478589 0.000000 19 H 2.631089 4.436208 2.810133 0.000000 20 H 4.475357 4.221884 2.698006 3.719480 0.000000 21 H 5.096633 5.283790 4.221082 4.476927 1.732933 22 H 3.718984 2.697572 4.220222 4.474343 2.353246 23 H 4.476889 4.220376 5.283101 5.096780 2.882510 21 22 23 21 H 0.000000 22 H 2.882931 0.000000 23 H 2.255230 1.732881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076400 0.9064823 0.6890481 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6024734031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000029 0.000003 0.000003 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606524235 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-01 9.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.89D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.96D-06 2.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.23D-08 2.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.30D-10 1.94D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-12 1.50D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-14 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 475 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016036931 -0.003932962 -0.007667228 2 6 0.002482201 -0.004431226 -0.002272208 3 6 0.002477634 0.004430514 -0.002282817 4 6 -0.016043253 0.003932403 -0.007670244 5 6 0.013266227 -0.006851217 0.010283816 6 6 0.000768423 -0.000588064 0.000038884 7 8 0.000649225 -0.000001456 -0.001570493 8 6 0.000775504 0.000583406 0.000043320 9 6 0.013274812 0.006854630 0.010287697 10 6 0.000086956 -0.000083655 0.000032784 11 6 0.000106834 0.000089203 0.000042370 12 1 -0.000313257 -0.000225427 -0.000125761 13 1 0.000864618 -0.000010267 0.000754718 14 1 0.000863353 0.000010458 0.000752522 15 1 -0.000315295 0.000225297 -0.000125856 16 1 -0.000950447 0.000471625 -0.000140768 17 8 -0.000937197 -0.000040954 -0.000022297 18 8 -0.000928910 0.000035831 -0.000024225 19 1 -0.000950183 -0.000470174 -0.000140611 20 1 0.000097894 -0.000055690 0.000348215 21 1 0.000327713 0.000134290 -0.000445768 22 1 0.000101850 0.000054785 0.000352173 23 1 0.000332228 -0.000131351 -0.000448223 ------------------------------------------------------------------- Cartesian Forces: Max 0.016043253 RMS 0.004497207 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 = 0.000005186 at pt 69 Maximum DWI gradient std dev = 0.015975922 at pt 11 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 0.56110 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382108 1.348758 0.086908 2 6 0 2.368511 0.683052 -0.655203 3 6 0 2.368430 -0.683632 -0.654856 4 6 0 1.381829 -1.348880 0.087411 5 6 0 -0.278090 -0.707071 -1.099835 6 6 0 -1.371384 -1.146290 -0.198754 7 8 0 -1.902256 0.000083 0.395215 8 6 0 -1.371243 1.146374 -0.198763 9 6 0 -0.278011 0.706984 -1.099891 10 6 0 1.004621 0.779268 1.447756 11 6 0 1.003976 -0.778849 1.447917 12 1 0 1.290384 2.415122 -0.008152 13 1 0 2.950883 1.225359 -1.374858 14 1 0 2.950784 -1.226366 -1.374202 15 1 0 1.289901 -2.415257 -0.007306 16 1 0 -0.047675 -1.312080 -1.948026 17 8 0 -1.756656 -2.239310 0.078557 18 8 0 -1.756394 2.239448 0.078511 19 1 0 -0.047663 1.311886 -1.948179 20 1 0 0.056860 1.176406 1.777518 21 1 0 1.748383 1.129506 2.154923 22 1 0 0.055710 -1.175145 1.777199 23 1 0 1.746985 -1.129550 2.155645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402457 0.000000 3 C 2.377741 1.366683 0.000000 4 C 2.697638 2.377764 1.402460 0.000000 5 C 2.896732 3.022356 2.683771 2.139347 0.000000 6 C 3.726739 4.188275 3.795825 2.775448 1.483291 7 O 3.563850 4.450761 4.450716 3.563658 2.318007 8 C 2.775520 3.795888 4.188329 3.726607 2.332847 9 C 2.139243 2.683729 3.022502 2.896780 1.414056 10 C 1.522735 2.508364 2.901901 2.553789 3.216330 11 C 2.553828 2.902106 2.508476 1.522723 2.853049 12 H 1.074515 2.140351 3.344052 3.766325 3.660598 13 H 2.147800 1.072920 2.121768 3.350652 3.773089 14 H 3.350650 2.121763 1.072920 2.147776 3.281856 15 H 3.766323 3.344053 2.140344 1.074515 2.563224 16 H 3.642155 3.389675 2.811548 2.487537 1.067030 17 O 4.767194 5.108385 4.469268 3.262366 2.433622 18 O 3.262452 4.469401 5.108463 4.767035 3.500837 19 H 2.487405 2.811604 3.390027 3.642355 2.202038 20 H 2.155029 3.391940 3.836604 3.314977 3.455262 21 H 2.111614 2.912162 3.400997 3.248286 4.251242 22 H 3.314589 3.836472 3.391924 2.155031 2.933912 23 H 3.248818 3.401865 2.912722 2.111643 3.857145 6 7 8 9 10 6 C 0.000000 7 O 1.395993 0.000000 8 C 2.292664 1.395983 0.000000 9 C 2.332839 2.318021 1.483324 0.000000 10 C 3.473351 3.188245 2.913850 2.853222 0.000000 11 C 2.913566 3.187648 3.472709 3.215978 1.558117 12 H 4.450280 4.023440 2.954710 2.563102 2.208471 13 H 5.068524 5.309183 4.479979 3.281780 3.457468 14 H 4.479869 5.309145 5.068676 3.773356 3.971596 15 H 2.954550 4.023153 4.450120 3.660667 3.521873 16 H 2.199919 3.263743 3.294806 2.202046 4.124609 17 O 1.191650 2.266353 3.418817 3.500825 4.314067 18 O 3.418820 2.266347 1.191651 2.433658 3.410302 19 H 3.294746 3.263715 2.199935 1.067033 3.594907 20 H 3.367557 2.670698 2.438456 2.934616 1.079218 21 H 4.522387 4.207057 3.907965 3.857280 1.084404 22 H 2.437584 2.669208 3.366017 3.454189 2.197429 23 H 3.907390 4.206203 4.521771 4.251115 2.166979 11 12 13 14 15 11 C 0.000000 12 H 3.521877 0.000000 13 H 3.971820 2.457780 0.000000 14 H 3.457556 4.228885 2.451726 0.000000 15 H 2.208452 4.830380 4.228847 2.457723 0.000000 16 H 3.594820 4.409711 3.969694 3.054076 2.602404 17 O 3.410159 5.563785 6.023062 5.029568 3.052841 18 O 4.313355 3.053069 5.029823 6.023270 5.563592 19 H 4.124389 2.602154 3.054090 3.970247 4.409950 20 H 2.197427 2.498923 4.279631 4.907286 4.195954 21 H 2.166983 2.557628 3.730221 4.410287 4.177414 22 H 1.079206 4.195463 4.907128 4.279650 2.499112 23 H 1.084404 4.177942 4.411283 3.730728 2.557407 16 17 18 19 20 16 H 0.000000 17 O 2.808453 0.000000 18 O 4.431695 4.478757 0.000000 19 H 2.623966 4.431625 2.808488 0.000000 20 H 4.481424 4.224029 2.702697 3.729624 0.000000 21 H 5.101113 5.286351 4.222193 4.482688 1.733748 22 H 3.729174 2.702314 4.222405 4.480452 2.351551 23 H 4.482660 4.221535 5.285669 5.101249 2.883909 21 22 23 21 H 0.000000 22 H 2.884308 0.000000 23 H 2.259056 1.733699 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100589 0.9090044 0.6900876 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1732352906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000050 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610477382 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-01 9.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.18D-08 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-10 1.76D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-12 1.39D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-14 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024877426 -0.006118272 -0.012099905 2 6 0.003811349 -0.006373142 -0.003514664 3 6 0.003805506 0.006369445 -0.003524315 4 6 -0.024879959 0.006120227 -0.012106708 5 6 0.020594122 -0.010464303 0.016150193 6 6 0.001043747 -0.000904733 0.000149401 7 8 0.000890216 -0.000001641 -0.002545586 8 6 0.001049989 0.000901673 0.000153021 9 6 0.020602447 0.010466611 0.016152561 10 6 0.000188067 -0.000148812 0.000032086 11 6 0.000208785 0.000154410 0.000041704 12 1 -0.000456130 -0.000317380 -0.000162849 13 1 0.001423279 0.000038747 0.001201328 14 1 0.001421414 -0.000038393 0.001199585 15 1 -0.000458099 0.000317579 -0.000163522 16 1 -0.001365674 0.000637983 -0.000306914 17 8 -0.001492143 -0.000080952 -0.000033717 18 8 -0.001484725 0.000077269 -0.000034423 19 1 -0.001365985 -0.000637700 -0.000306271 20 1 0.000152861 -0.000107605 0.000555247 21 1 0.000513826 0.000229768 -0.000697291 22 1 0.000155992 0.000106677 0.000559027 23 1 0.000518540 -0.000227456 -0.000697986 ------------------------------------------------------------------- Cartesian Forces: Max 0.024879959 RMS 0.006978701 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 = 0.000003186 at pt 17 Maximum DWI gradient std dev = 0.008519901 at pt 12 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 0.84164 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364129 1.344343 0.078125 2 6 0 2.371244 0.678478 -0.657719 3 6 0 2.371159 -0.679061 -0.657377 4 6 0 1.363849 -1.344463 0.078623 5 6 0 -0.263250 -0.714487 -1.087974 6 6 0 -1.370647 -1.146912 -0.198615 7 8 0 -1.901814 0.000083 0.393808 8 6 0 -1.370503 1.146995 -0.198622 9 6 0 -0.263166 0.714401 -1.088028 10 6 0 1.004764 0.779148 1.447745 11 6 0 1.004132 -0.778725 1.447912 12 1 0 1.286482 2.412796 -0.009486 13 1 0 2.963671 1.226211 -1.364733 14 1 0 2.963557 -1.227215 -1.364090 15 1 0 1.285984 -2.412928 -0.008646 16 1 0 -0.058592 -1.307912 -1.952347 17 8 0 -1.757481 -2.239368 0.078537 18 8 0 -1.757216 2.239504 0.078491 19 1 0 -0.058583 1.307720 -1.952497 20 1 0 0.058174 1.175426 1.782294 21 1 0 1.752909 1.131568 2.148952 22 1 0 0.057046 -1.174172 1.782002 23 1 0 1.751546 -1.131596 2.149671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413903 0.000000 3 C 2.376813 1.357539 0.000000 4 C 2.688807 2.376833 1.413906 0.000000 5 C 2.871747 3.010985 2.669603 2.098874 0.000000 6 C 3.709708 4.188624 3.798745 2.755604 1.484681 7 O 3.545853 4.452522 4.452474 3.545660 2.321891 8 C 2.755675 3.798808 4.188672 3.709570 2.341382 9 C 2.098768 2.669564 3.011124 2.871789 1.428887 10 C 1.524614 2.512047 2.902577 2.552090 3.204478 11 C 2.552123 2.902778 2.512159 1.524602 2.835684 12 H 1.074847 2.145872 3.340039 3.759088 3.653040 13 H 2.157390 1.072777 2.116952 3.354263 3.775702 14 H 3.354261 2.116947 1.072777 2.157367 3.278935 15 H 3.759086 3.340042 2.145869 1.074847 2.539642 16 H 3.630621 3.394984 2.824197 2.479821 1.068260 17 O 4.752623 5.109037 4.474572 3.247083 2.432845 18 O 3.247169 4.474705 5.109110 4.752459 3.509791 19 H 2.479692 2.824262 3.395332 3.630817 2.208757 20 H 2.153658 3.398662 3.839403 3.310154 3.451597 21 H 2.117722 2.909472 3.396482 3.250902 4.236804 22 H 3.309770 3.839279 3.398651 2.153656 2.924152 23 H 3.251411 3.397327 2.910022 2.117749 3.836109 6 7 8 9 10 6 C 0.000000 7 O 1.395959 0.000000 8 C 2.293908 1.395949 0.000000 9 C 2.341379 2.321908 1.484714 0.000000 10 C 3.473152 3.188404 2.913371 2.835840 0.000000 11 C 2.913106 3.187821 3.472516 3.204132 1.557873 12 H 4.446080 4.018590 2.949168 2.539529 2.207191 13 H 5.077190 5.316842 4.489004 3.278871 3.456475 14 H 4.488887 5.316795 5.077329 3.775953 3.970993 15 H 2.948996 4.018290 4.445905 3.653097 3.519874 16 H 2.196130 3.257724 3.289868 2.208766 4.128822 17 O 1.191601 2.266135 3.419652 3.509786 4.314645 18 O 3.419655 2.266129 1.191601 2.432877 3.411162 19 H 3.289807 3.257692 2.196142 1.068263 3.601630 20 H 3.370280 2.674113 2.442530 2.924817 1.079347 21 H 4.523179 4.209251 3.907307 3.836226 1.084257 22 H 2.441699 2.672657 3.368767 3.450553 2.196669 23 H 3.906760 4.208420 4.522571 4.236681 2.168254 11 12 13 14 15 11 C 0.000000 12 H 3.519877 0.000000 13 H 3.971214 2.461227 0.000000 14 H 3.456566 4.230509 2.453427 0.000000 15 H 2.207176 4.825724 4.230478 2.461177 0.000000 16 H 3.601553 4.407675 3.987624 3.079926 2.609007 17 O 3.411037 5.560223 6.031794 5.039228 3.049656 18 O 4.313938 3.049896 5.039487 6.031988 5.560017 19 H 4.128607 2.608770 3.079957 3.988164 4.407906 20 H 2.196668 2.500060 4.283488 4.910566 4.194195 21 H 2.168258 2.553028 3.717645 4.401249 4.175728 22 H 1.079336 4.193719 4.910423 4.283517 2.500246 23 H 1.084256 4.176237 4.402220 3.718149 2.552821 16 17 18 19 20 16 H 0.000000 17 O 2.806835 0.000000 18 O 4.426487 4.478871 0.000000 19 H 2.615632 4.426418 2.806864 0.000000 20 H 4.486440 4.226134 2.707553 3.738956 0.000000 21 H 5.104239 5.288919 4.223187 4.487139 1.734499 22 H 3.738532 2.707202 4.224533 4.485492 2.349598 23 H 4.487120 4.222561 5.288243 5.104372 2.885277 21 22 23 21 H 0.000000 22 H 2.885661 0.000000 23 H 2.263165 1.734452 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2124739 0.9114857 0.6910701 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7459412695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000076 0.000000 0.000064 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.616071481 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-01 8.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.75D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.96D-06 2.95D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.09D-08 2.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.11D-10 1.67D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-12 1.43D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-14 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032802776 -0.008098701 -0.016337414 2 6 0.004866769 -0.007531265 -0.004585145 3 6 0.004861267 0.007526900 -0.004595135 4 6 -0.032803931 0.008101234 -0.016345874 5 6 0.027294235 -0.013604020 0.021566483 6 6 0.001300668 -0.001172382 0.000485493 7 8 0.000976511 -0.000001479 -0.003592994 8 6 0.001306677 0.001169939 0.000488820 9 6 0.027302461 0.013605487 0.021567251 10 6 0.000245380 -0.000229240 -0.000110160 11 6 0.000266220 0.000234472 -0.000099771 12 1 -0.000604680 -0.000417791 -0.000210101 13 1 0.001951890 0.000117868 0.001666020 14 1 0.001949870 -0.000117403 0.001664289 15 1 -0.000606701 0.000418037 -0.000210925 16 1 -0.001625752 0.000835363 -0.000353475 17 8 -0.002027655 -0.000067012 -0.000120319 18 8 -0.002020725 0.000064098 -0.000120324 19 1 -0.001626320 -0.000835360 -0.000352907 20 1 0.000208366 -0.000162077 0.000758462 21 1 0.000686188 0.000328853 -0.000962096 22 1 0.000211259 0.000161288 0.000762150 23 1 0.000690778 -0.000326810 -0.000962326 ------------------------------------------------------------------- Cartesian Forces: Max 0.032803931 RMS 0.009220079 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 = 0.000006679 at pt 27 Maximum DWI gradient std dev = 0.006032217 at pt 24 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.12220 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346208 1.339905 0.069108 2 6 0 2.373840 0.674482 -0.660184 3 6 0 2.373753 -0.675067 -0.659848 4 6 0 1.345928 -1.340024 0.069602 5 6 0 -0.248327 -0.721776 -1.076016 6 6 0 -1.369924 -1.147530 -0.198270 7 8 0 -1.901463 0.000082 0.392285 8 6 0 -1.369777 1.147612 -0.198275 9 6 0 -0.248238 0.721690 -1.076070 10 6 0 1.004886 0.779008 1.447619 11 6 0 1.004264 -0.778583 1.447791 12 1 0 1.282431 2.410289 -0.010918 13 1 0 2.976787 1.227429 -1.353911 14 1 0 2.976660 -1.228430 -1.353278 15 1 0 1.281921 -2.410420 -0.010083 16 1 0 -0.068330 -1.303203 -1.955476 17 8 0 -1.758330 -2.239392 0.078470 18 8 0 -1.758062 2.239527 0.078424 19 1 0 -0.068325 1.303010 -1.955623 20 1 0 0.059546 1.174340 1.787272 21 1 0 1.757488 1.133788 2.142585 22 1 0 0.058435 -1.173091 1.787003 23 1 0 1.756152 -1.133805 2.143304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425020 0.000000 3 C 2.376413 1.349549 0.000000 4 C 2.679930 2.376431 1.425022 0.000000 5 C 2.846819 2.999701 2.655311 2.058232 0.000000 6 C 3.692722 4.189136 3.801498 2.735811 1.486501 7 O 3.528022 4.454292 4.454242 3.527826 2.325908 8 C 2.735881 3.801562 4.189179 3.692579 2.350040 9 C 2.058126 2.655275 2.999835 2.846857 1.443466 10 C 1.526892 2.515511 2.903368 2.550596 3.192433 11 C 2.550624 2.903566 2.515622 1.526878 2.818122 12 H 1.075265 2.150755 3.336393 3.751715 3.645200 13 H 2.167123 1.072638 2.113023 3.358259 3.778622 14 H 3.358258 2.113018 1.072638 2.167101 3.276296 15 H 3.751712 3.336396 2.150754 1.075265 2.515828 16 H 3.617441 3.399002 2.834956 2.470308 1.069536 17 O 4.738102 5.109902 4.479546 3.231928 2.432304 18 O 3.232012 4.479679 5.109970 4.737934 3.518714 19 H 2.470183 2.835027 3.399348 3.617634 2.214919 20 H 2.152904 3.405269 3.842428 3.305631 3.447965 21 H 2.123897 2.906263 3.391956 3.253673 4.222061 22 H 3.305249 3.842310 3.405261 2.152898 2.914560 23 H 3.254164 3.392784 2.906808 2.123923 3.814672 6 7 8 9 10 6 C 0.000000 7 O 1.395816 0.000000 8 C 2.295142 1.395807 0.000000 9 C 2.350042 2.325927 1.486533 0.000000 10 C 3.472782 3.188623 2.912706 2.818264 0.000000 11 C 2.912457 3.188050 3.472151 3.192093 1.557591 12 H 4.441640 4.013583 2.943410 2.515723 2.205774 13 H 5.086239 5.324744 4.498275 3.276241 3.455148 14 H 4.498153 5.324689 5.086366 3.778860 3.970230 15 H 2.943227 4.013272 4.441453 3.645248 3.517684 16 H 2.192295 3.251294 3.284511 2.214930 4.131398 17 O 1.191472 2.265880 3.420432 3.518714 4.315167 18 O 3.420434 2.265874 1.191473 2.432335 3.411992 19 H 3.284448 3.251260 2.192304 1.069540 3.606718 20 H 3.372958 2.677765 2.446646 2.915193 1.079499 21 H 4.523795 4.211503 3.906354 3.814774 1.084093 22 H 2.445847 2.676335 3.371465 3.446945 2.195824 23 H 3.905829 4.210690 4.523194 4.221944 2.169616 11 12 13 14 15 11 C 0.000000 12 H 3.517686 0.000000 13 H 3.970449 2.464474 0.000000 14 H 3.455242 4.232330 2.455859 0.000000 15 H 2.205761 4.820710 4.232303 2.464430 0.000000 16 H 3.606649 4.404076 4.004837 3.104867 2.614128 17 O 3.411881 5.556415 6.040852 5.048968 3.046345 18 O 4.314464 3.046595 5.049230 6.041034 5.556198 19 H 4.131187 2.613903 3.104912 4.005364 4.404300 20 H 2.195825 2.501301 4.287207 4.913849 4.192278 21 H 2.169619 2.548079 3.704179 4.391754 4.173914 22 H 1.079488 4.191813 4.913717 4.287244 2.501483 23 H 1.084092 4.174409 4.392708 3.704683 2.547884 16 17 18 19 20 16 H 0.000000 17 O 2.805260 0.000000 18 O 4.420734 4.478919 0.000000 19 H 2.606213 4.420663 2.805285 0.000000 20 H 4.490294 4.228268 2.712653 3.747289 0.000000 21 H 5.105550 5.291492 4.224040 4.489715 1.735194 22 H 3.746885 2.712327 4.226684 4.489364 2.347431 23 H 4.489702 4.223440 5.290822 5.105682 2.886653 21 22 23 21 H 0.000000 22 H 2.887025 0.000000 23 H 2.267594 1.735148 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149517 0.9139745 0.6920172 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3420180202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000106 0.000000 0.000095 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.623070003 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-01 8.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.68D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.90D-06 3.03D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.97D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.97D-10 1.68D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-12 1.43D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-14 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039078826 -0.009778310 -0.020101876 2 6 0.005447636 -0.007782507 -0.005329247 3 6 0.005442429 0.007777864 -0.005339235 4 6 -0.039079414 0.009781184 -0.020111905 5 6 0.032829615 -0.015790068 0.026170133 6 6 0.001621647 -0.001360922 0.001052367 7 8 0.000879463 -0.000001305 -0.004665188 8 6 0.001627622 0.001358939 0.001055416 9 6 0.032837240 0.015790844 0.026169274 10 6 0.000207407 -0.000320710 -0.000441036 11 6 0.000228287 0.000325558 -0.000429998 12 1 -0.000780054 -0.000527091 -0.000288836 13 1 0.002397593 0.000218241 0.002114773 14 1 0.002395533 -0.000217649 0.002113087 15 1 -0.000782013 0.000527340 -0.000289724 16 1 -0.001678534 0.001033254 -0.000260777 17 8 -0.002527862 0.000002623 -0.000289452 18 8 -0.002521254 -0.000004999 -0.000288901 19 1 -0.001679250 -0.001033434 -0.000260276 20 1 0.000262656 -0.000210319 0.000946995 21 1 0.000840096 0.000423059 -0.001238164 22 1 0.000265367 0.000209670 0.000950660 23 1 0.000844618 -0.000421261 -0.001238089 ------------------------------------------------------------------- Cartesian Forces: Max 0.039079414 RMS 0.011033881 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 = 0.000008091 at pt 28 Maximum DWI gradient std dev = 0.004598214 at pt 24 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.40275 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328402 1.335413 0.059815 2 6 0 2.376223 0.671099 -0.662558 3 6 0 2.376133 -0.671686 -0.662227 4 6 0 1.328121 -1.335531 0.060304 5 6 0 -0.233315 -0.728804 -1.063900 6 6 0 -1.369141 -1.148131 -0.197681 7 8 0 -1.901218 0.000082 0.390623 8 6 0 -1.368992 1.148212 -0.197685 9 6 0 -0.233223 0.728719 -1.063955 10 6 0 1.004953 0.778848 1.447325 11 6 0 1.004341 -0.778420 1.447502 12 1 0 1.277955 2.407531 -0.012655 13 1 0 2.990157 1.229025 -1.342326 14 1 0 2.990020 -1.230022 -1.341700 15 1 0 1.277435 -2.407660 -0.011824 16 1 0 -0.076552 -1.298035 -1.957243 17 8 0 -1.759217 -2.239379 0.078344 18 8 0 -1.758947 2.239513 0.078298 19 1 0 -0.076551 1.297841 -1.957388 20 1 0 0.061002 1.173187 1.792492 21 1 0 1.762184 1.136163 2.135651 22 1 0 0.059904 -1.171940 1.792241 23 1 0 1.760871 -1.136171 2.136372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435641 0.000000 3 C 2.376453 1.342784 0.000000 4 C 2.670944 2.376470 1.435643 0.000000 5 C 2.821823 2.988393 2.640800 2.017432 0.000000 6 C 3.675736 4.189685 3.803930 2.716045 1.488715 7 O 3.510411 4.456002 4.455951 3.510214 2.329981 8 C 2.716115 3.803995 4.189724 3.675589 2.358661 9 C 2.017327 2.640767 2.988522 2.821858 1.457524 10 C 1.529565 2.518650 2.904202 2.549287 3.180027 11 C 2.549310 2.904397 2.518762 1.529551 2.800249 12 H 1.075748 2.154940 3.333094 3.744109 3.636709 13 H 2.176866 1.072511 2.110038 3.362540 3.781717 14 H 3.362540 2.110033 1.072511 2.176845 3.273878 15 H 3.744106 3.333099 2.154941 1.075748 2.491543 16 H 3.602425 3.401441 2.843422 2.458660 1.070822 17 O 4.723650 5.110937 4.484109 3.216974 2.432063 18 O 3.217058 4.484242 5.111003 4.723479 3.527475 19 H 2.458538 2.843499 3.401784 3.602614 2.220402 20 H 2.152856 3.411688 3.845651 3.301474 3.444295 21 H 2.130015 2.902293 3.387236 3.256493 4.206810 22 H 3.301092 3.845539 3.411684 2.152846 2.905149 23 H 3.256968 3.388051 2.902834 2.130041 3.792685 6 7 8 9 10 6 C 0.000000 7 O 1.395564 0.000000 8 C 2.296344 1.395555 0.000000 9 C 2.358667 2.330003 1.488747 0.000000 10 C 3.472120 3.188875 2.911718 2.800378 0.000000 11 C 2.911482 3.188311 3.471493 3.179693 1.557268 12 H 4.436675 4.008190 2.937081 2.491446 2.204241 13 H 5.095544 5.332819 4.507650 3.273832 3.453382 14 H 4.507524 5.332757 5.095660 3.781945 3.969220 15 H 2.936890 4.007870 4.436480 3.636749 3.515280 16 H 2.188451 3.244531 3.278806 2.220415 4.132091 17 O 1.191289 2.265583 3.421146 3.527479 4.315604 18 O 3.421147 2.265577 1.191289 2.432093 3.412759 19 H 3.278740 3.244494 2.188457 1.070826 3.609858 20 H 3.375591 2.681738 2.450778 2.905755 1.079670 21 H 4.524117 4.213825 3.904980 3.792775 1.083912 22 H 2.450005 2.680330 3.374116 3.443296 2.194917 23 H 3.904474 4.213028 4.523524 4.206699 2.171058 11 12 13 14 15 11 C 0.000000 12 H 3.515282 0.000000 13 H 3.969438 2.467496 0.000000 14 H 3.453479 4.234303 2.459047 0.000000 15 H 2.204232 4.815192 4.234280 2.467458 0.000000 16 H 3.609794 4.398560 4.021052 3.128479 2.617099 17 O 3.412660 5.552159 6.050180 5.058713 3.042648 18 O 4.314905 3.042906 5.058977 6.050352 5.551933 19 H 4.131883 2.616885 3.128536 4.021569 4.398776 20 H 2.194921 2.502626 4.290705 4.917085 4.190195 21 H 2.171060 2.542848 3.689562 4.381596 4.171968 22 H 1.079660 4.189739 4.916964 4.290751 2.502806 23 H 1.083912 4.172451 4.382537 3.690068 2.542664 16 17 18 19 20 16 H 0.000000 17 O 2.803766 0.000000 18 O 4.414536 4.478892 0.000000 19 H 2.595875 4.414463 2.803787 0.000000 20 H 4.492925 4.230497 2.718038 3.754472 0.000000 21 H 5.104709 5.294059 4.224743 4.489995 1.735843 22 H 3.754085 2.717732 4.228928 4.492010 2.345127 23 H 4.489989 4.224164 5.293395 5.104840 2.888069 21 22 23 21 H 0.000000 22 H 2.888430 0.000000 23 H 2.272334 1.735798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175466 0.9165077 0.6929460 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9787453904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000137 0.000000 0.000123 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.631154646 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-01 7.48D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.59D-04 2.25D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-06 3.04D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.85D-08 2.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-10 1.63D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-12 1.38D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-14 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043467532 -0.011101607 -0.023205994 2 6 0.005529042 -0.007307717 -0.005721976 3 6 0.005524014 0.007303070 -0.005731615 4 6 -0.043468199 0.011104739 -0.023217537 5 6 0.036965876 -0.016901626 0.029823831 6 6 0.002052541 -0.001460020 0.001792761 7 8 0.000608641 -0.000001133 -0.005714960 8 6 0.002058533 0.001458422 0.001795487 9 6 0.036972368 0.016901716 0.029821355 10 6 0.000071976 -0.000411269 -0.000964970 11 6 0.000092814 0.000415700 -0.000953503 12 1 -0.000985200 -0.000637911 -0.000403643 13 1 0.002734107 0.000326951 0.002526347 14 1 0.002732084 -0.000326233 0.002524746 15 1 -0.000987004 0.000638147 -0.000404548 16 1 -0.001529492 0.001205364 -0.000051717 17 8 -0.002980744 0.000115856 -0.000527449 18 8 -0.002974364 -0.000117798 -0.000526400 19 1 -0.001530274 -0.001205682 -0.000051284 20 1 0.000315128 -0.000244758 0.001108918 21 1 0.000971751 0.000503549 -0.001515358 22 1 0.000317682 0.000244226 0.001112596 23 1 0.000976250 -0.000501989 -0.001515087 ------------------------------------------------------------------- Cartesian Forces: Max 0.043468199 RMS 0.012359973 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 = 0.000008086 at pt 19 Maximum DWI gradient std dev = 0.003599939 at pt 24 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.68329 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310760 1.330856 0.050239 2 6 0 2.378341 0.668306 -0.664819 3 6 0 2.378250 -0.668895 -0.664491 4 6 0 1.310479 -1.330972 0.050723 5 6 0 -0.218238 -0.735477 -1.051584 6 6 0 -1.368236 -1.148707 -0.196826 7 8 0 -1.901095 0.000081 0.388800 8 6 0 -1.368084 1.148788 -0.196830 9 6 0 -0.218144 0.735392 -1.051640 10 6 0 1.004946 0.778668 1.446816 11 6 0 1.004342 -0.778238 1.446998 12 1 0 1.272855 2.404489 -0.014853 13 1 0 3.003700 1.230991 -1.329917 14 1 0 3.003553 -1.231985 -1.329299 15 1 0 1.272327 -2.404617 -0.014026 16 1 0 -0.083010 -1.292498 -1.957563 17 8 0 -1.760152 -2.239327 0.078149 18 8 0 -1.759881 2.239460 0.078105 19 1 0 -0.083013 1.292302 -1.957706 20 1 0 0.062568 1.172012 1.797950 21 1 0 1.767038 1.138667 2.128037 22 1 0 0.061481 -1.170768 1.797717 23 1 0 1.765745 -1.138668 2.128759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445687 0.000000 3 C 2.376842 1.337201 0.000000 4 C 2.661829 2.376856 1.445687 0.000000 5 C 2.796709 2.976981 2.626028 1.976530 0.000000 6 C 3.658729 4.190155 3.805928 2.696297 1.491264 7 O 3.493079 4.457602 4.457549 3.492880 2.334044 8 C 2.696368 3.805993 4.190191 3.658578 2.367109 9 C 1.976427 2.625998 2.977107 2.796740 1.470868 10 C 1.532599 2.521388 2.904999 2.548138 3.167146 11 C 2.548157 2.905191 2.521500 1.532585 2.781985 12 H 1.076272 2.158446 3.330108 3.736227 3.627335 13 H 2.186515 1.072401 2.107972 3.367020 3.784884 14 H 3.367020 2.107968 1.072401 2.186494 3.271633 15 H 3.736224 3.330114 2.158449 1.076272 2.466645 16 H 3.585505 3.402086 2.849336 2.444689 1.072080 17 O 4.709298 5.112090 4.488223 3.202287 2.432152 18 O 3.202370 4.488357 5.112153 4.709125 3.535974 19 H 2.444572 2.849419 3.402428 3.585691 2.225136 20 H 2.153534 3.417859 3.849018 3.297729 3.440525 21 H 2.135971 2.897409 3.382170 3.259263 4.190910 22 H 3.297347 3.848911 3.417859 2.153520 2.895900 23 H 3.259725 3.382973 2.897947 2.135996 3.770058 6 7 8 9 10 6 C 0.000000 7 O 1.395210 0.000000 8 C 2.297495 1.395202 0.000000 9 C 2.367118 2.334068 1.491295 0.000000 10 C 3.471070 3.189149 2.910298 2.782105 0.000000 11 C 2.910074 3.188594 3.470447 3.166818 1.556906 12 H 4.430991 4.002258 2.929925 2.466555 2.202623 13 H 5.104967 5.340987 4.516984 3.271595 3.451066 14 H 4.516854 5.340920 5.105073 3.785102 3.967866 15 H 2.929727 4.001931 4.430787 3.627368 3.512671 16 H 2.184645 3.237532 3.272838 2.225150 4.130759 17 O 1.191075 2.265241 3.421790 3.535981 4.315936 18 O 3.421791 2.265235 1.191076 2.432180 3.413438 19 H 3.272770 3.237491 2.184649 1.072084 3.610851 20 H 3.378176 2.686094 2.454883 2.896481 1.079858 21 H 4.524048 4.216221 3.903089 3.770136 1.083718 22 H 2.454135 2.684705 3.376716 3.439545 2.193982 23 H 3.902600 4.215439 4.523462 4.190807 2.172565 11 12 13 14 15 11 C 0.000000 12 H 3.512671 0.000000 13 H 3.968084 2.470287 0.000000 14 H 3.451167 4.236393 2.462976 0.000000 15 H 2.202616 4.809107 4.236374 2.470253 0.000000 16 H 3.610793 4.390923 4.036052 3.150436 2.617457 17 O 3.413349 5.547324 6.059707 5.068386 3.038380 18 O 4.315241 3.038645 5.068653 6.059870 5.547092 19 H 4.130555 2.617253 3.150503 4.036559 4.391133 20 H 2.193988 2.504007 4.293867 4.920191 4.187966 21 H 2.172567 2.537420 3.673596 4.370599 4.169897 22 H 1.079848 4.187517 4.920081 4.293922 2.504186 23 H 1.083718 4.170369 4.371528 3.674104 2.537246 16 17 18 19 20 16 H 0.000000 17 O 2.802395 0.000000 18 O 4.408012 4.478787 0.000000 19 H 2.584800 4.407937 2.802414 0.000000 20 H 4.494316 4.232878 2.723717 3.760401 0.000000 21 H 5.101506 5.296598 4.225296 4.487715 1.736458 22 H 3.760029 2.723431 4.231322 4.493416 2.342780 23 H 4.487715 4.224737 5.295940 5.101639 2.889549 21 22 23 21 H 0.000000 22 H 2.889901 0.000000 23 H 2.277336 1.736415 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2203004 0.9191117 0.6938689 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6693621281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000168 0.000000 0.000149 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.639997362 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-01 6.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-02 3.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.49D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.71D-06 2.98D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-08 2.35D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.67D-10 1.63D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-12 1.42D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-14 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046042428 -0.012043420 -0.025544121 2 6 0.005189371 -0.006394697 -0.005811776 3 6 0.005184430 0.006390255 -0.005820846 4 6 -0.046043678 0.012046789 -0.025557065 5 6 0.039676675 -0.017041111 0.032526235 6 6 0.002600161 -0.001477257 0.002628348 7 8 0.000197199 -0.000000962 -0.006704876 8 6 0.002606140 0.001475998 0.002630705 9 6 0.039681627 0.017040474 0.032522194 10 6 -0.000133560 -0.000487866 -0.001656645 11 6 -0.000112866 0.000491845 -0.001644994 12 1 -0.001209257 -0.000739615 -0.000547134 13 1 0.002955928 0.000431339 0.002889383 14 1 0.002953994 -0.000430502 0.002887895 15 1 -0.001210849 0.000739839 -0.000548028 16 1 -0.001220498 0.001335983 0.000230762 17 8 -0.003375808 0.000257956 -0.000812653 18 8 -0.003369597 -0.000259519 -0.000811141 19 1 -0.001221290 -0.001336410 0.000231107 20 1 0.000365588 -0.000261070 0.001234364 21 1 0.001078103 0.000563389 -0.001780079 22 1 0.000368007 0.000260617 0.001238073 23 1 0.001082610 -0.000562057 -0.001779707 ------------------------------------------------------------------- Cartesian Forces: Max 0.046043678 RMS 0.013214902 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 = 0.000007492 at pt 29 Maximum DWI gradient std dev = 0.002979712 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.96384 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293330 1.326240 0.040405 2 6 0 2.380163 0.666048 -0.666953 3 6 0 2.380070 -0.666638 -0.666629 4 6 0 1.293049 -1.326355 0.040884 5 6 0 -0.203135 -0.741726 -1.039039 6 6 0 -1.367154 -1.149251 -0.195693 7 8 0 -1.901109 0.000081 0.386800 8 6 0 -1.367000 1.149331 -0.195696 9 6 0 -0.203040 0.741640 -1.039097 10 6 0 1.004855 0.778472 1.446048 11 6 0 1.004258 -0.778041 1.446234 12 1 0 1.266999 2.401165 -0.017622 13 1 0 3.017338 1.233304 -1.316624 14 1 0 3.017183 -1.234293 -1.316011 15 1 0 1.266465 -2.401292 -0.016800 16 1 0 -0.087546 -1.286679 -1.956424 17 8 0 -1.761143 -2.239233 0.077880 18 8 0 -1.760870 2.239366 0.077836 19 1 0 -0.087552 1.286481 -1.956566 20 1 0 0.064270 1.170865 1.803615 21 1 0 1.772069 1.141264 2.119671 22 1 0 0.063193 -1.169623 1.803398 23 1 0 1.770797 -1.141260 2.120395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455134 0.000000 3 C 2.377490 1.332685 0.000000 4 C 2.652594 2.377502 1.455134 0.000000 5 C 2.771478 2.965417 2.610991 1.935611 0.000000 6 C 3.641699 4.190439 3.807411 2.676567 1.494072 7 O 3.476079 4.459057 4.459004 3.475879 2.338036 8 C 2.676639 3.807476 4.190471 3.641545 2.375270 9 C 1.935511 2.610965 2.965541 2.771505 1.483366 10 C 1.535936 2.523665 2.905677 2.547123 3.153712 11 C 2.547139 2.905868 2.523778 1.535922 2.763277 12 H 1.076812 2.161341 3.327393 3.728070 3.616953 13 H 2.195989 1.072308 2.106747 3.371625 3.788039 14 H 3.371626 2.106743 1.072308 2.195968 3.269523 15 H 3.728067 3.327400 2.161346 1.076812 2.441077 16 H 3.566719 3.400803 2.852569 2.428343 1.073279 17 O 4.695083 5.113301 4.491881 3.187915 2.432576 18 O 3.188000 4.492015 5.113362 4.694907 3.544131 19 H 2.428232 2.852658 3.401142 3.566900 2.229089 20 H 2.154911 3.423727 3.852460 3.294423 3.436596 21 H 2.141671 2.891519 3.376631 3.261895 4.174270 22 H 3.294041 3.852359 3.423732 2.154893 2.886776 23 H 3.262344 3.377424 2.892054 2.141698 3.746740 6 7 8 9 10 6 C 0.000000 7 O 1.394765 0.000000 8 C 2.298582 1.394757 0.000000 9 C 2.375282 2.338061 1.494102 0.000000 10 C 3.469561 3.189439 2.908359 2.763388 0.000000 11 C 2.908147 3.188892 3.468942 3.153391 1.556513 12 H 4.424469 3.995706 2.921772 2.440993 2.200950 13 H 5.114375 5.349169 4.526141 3.269494 3.448089 14 H 4.526009 5.349097 5.114473 3.788249 3.966064 15 H 2.921568 3.995373 4.424258 3.616982 3.509880 16 H 2.180931 3.230396 3.266697 2.229104 4.127348 17 O 1.190853 2.264851 3.422361 3.544140 4.316152 18 O 3.422361 2.264845 1.190853 2.432603 3.414008 19 H 3.266626 3.230352 2.180931 1.073284 3.609600 20 H 3.380701 2.690876 2.458910 2.887334 1.080059 21 H 4.523504 4.218694 3.900608 3.746808 1.083515 22 H 2.458184 2.689505 3.379256 3.435634 2.193057 23 H 3.900136 4.217927 4.522925 4.174175 2.174116 11 12 13 14 15 11 C 0.000000 12 H 3.509880 0.000000 13 H 3.966281 2.472851 0.000000 14 H 3.448192 4.238574 2.467597 0.000000 15 H 2.200946 4.802456 4.238559 2.472822 0.000000 16 H 3.609547 4.381089 4.049687 3.170523 2.614928 17 O 3.413930 5.541846 6.069352 5.077917 3.033421 18 O 4.315460 3.033692 5.078184 6.069507 5.541608 19 H 4.127148 2.614734 3.170599 4.050185 4.381293 20 H 2.193065 2.505414 4.296557 4.923063 4.185628 21 H 2.174117 2.531890 3.656130 4.358611 4.167714 22 H 1.080049 4.185186 4.922963 4.296621 2.505592 23 H 1.083514 4.168177 4.359531 3.656640 2.531725 16 17 18 19 20 16 H 0.000000 17 O 2.801193 0.000000 18 O 4.401275 4.478599 0.000000 19 H 2.573160 4.401197 2.801209 0.000000 20 H 4.494492 4.235453 2.729678 3.765020 0.000000 21 H 5.095844 5.299081 4.225705 4.482743 1.737051 22 H 3.764662 2.729410 4.233908 4.493606 2.340488 23 H 4.482749 4.225164 5.298429 5.095979 2.891108 21 22 23 21 H 0.000000 22 H 2.891450 0.000000 23 H 2.282524 1.737010 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2232441 0.9218048 0.6947951 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4240469145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000200 0.000000 0.000172 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649294830 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-01 6.14D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-02 3.09D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.38D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.60D-06 2.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.63D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.54D-10 1.65D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-12 1.36D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.46D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046997989 -0.012596899 -0.027066793 2 6 0.004540121 -0.005299870 -0.005668078 3 6 0.004535203 0.005295784 -0.005676482 4 6 -0.047000173 0.012600515 -0.027080955 5 6 0.041035306 -0.016393363 0.034325038 6 6 0.003241689 -0.001430229 0.003485955 7 8 -0.000312811 -0.000000790 -0.007608544 8 6 0.003247580 0.001429268 0.003487913 9 6 0.041038484 0.016391960 0.034319531 10 6 -0.000371609 -0.000540293 -0.002474957 11 6 -0.000351170 0.000543787 -0.002463368 12 1 -0.001434234 -0.000822303 -0.000705816 13 1 0.003068937 0.000521205 0.003197766 14 1 0.003067119 -0.000520259 0.003196405 15 1 -0.001435597 0.000822528 -0.000706690 16 1 -0.000808685 0.001420014 0.000541783 17 8 -0.003703264 0.000416894 -0.001123659 18 8 -0.003697178 -0.000418117 -0.001121716 19 1 -0.000809461 -0.001420535 0.000542014 20 1 0.000413595 -0.000258279 0.001316856 21 1 0.001156850 0.000598341 -0.002018595 22 1 0.000415903 0.000257861 0.001320603 23 1 0.001161382 -0.000597221 -0.002018210 ------------------------------------------------------------------- Cartesian Forces: Max 0.047000173 RMS 0.013642923 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 = 0.000006820 at pt 67 Maximum DWI gradient std dev = 0.002534097 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 2.24438 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276154 1.321579 0.030351 2 6 0 2.381666 0.664250 -0.668959 3 6 0 2.381571 -0.664842 -0.668637 4 6 0 1.275872 -1.321692 0.030824 5 6 0 -0.188055 -0.747505 -1.026243 6 6 0 -1.365848 -1.149759 -0.194271 7 8 0 -1.901271 0.000081 0.384604 8 6 0 -1.365692 1.149839 -0.194273 9 6 0 -0.187959 0.747419 -1.026303 10 6 0 1.004677 0.778266 1.444979 11 6 0 1.004088 -0.777834 1.445169 12 1 0 1.260311 2.397582 -0.021036 13 1 0 3.031007 1.235929 -1.302378 14 1 0 3.030844 -1.236914 -1.301771 15 1 0 1.259771 -2.397708 -0.020217 16 1 0 -0.090092 -1.280646 -1.953869 17 8 0 -1.762194 -2.239095 0.077529 18 8 0 -1.761919 2.239228 0.077485 19 1 0 -0.090102 1.280446 -1.954010 20 1 0 0.066135 1.169792 1.809436 21 1 0 1.777288 1.143908 2.110507 22 1 0 0.065069 -1.168552 1.809236 23 1 0 1.776036 -1.143900 2.111233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463992 0.000000 3 C 2.378318 1.329091 0.000000 4 C 2.643271 2.378328 1.463991 0.000000 5 C 2.746162 2.953670 2.595706 1.894772 0.000000 6 C 3.624657 4.190444 3.808322 2.656861 1.497058 7 O 3.459462 4.460343 4.460289 3.459260 2.341898 8 C 2.656934 3.808387 4.190473 3.624499 2.383048 9 C 1.894677 2.595686 2.953792 2.746186 1.494924 10 C 1.539501 2.525437 2.906160 2.546214 3.139670 11 C 2.546226 2.906349 2.525550 1.539487 2.744085 12 H 1.077347 2.163720 3.324914 3.719669 3.605521 13 H 2.205223 1.072231 2.106258 3.376293 3.791123 14 H 3.376295 2.106255 1.072231 2.205203 3.267528 15 H 3.719667 3.324921 2.163726 1.077346 2.414841 16 H 3.546171 3.397529 2.853096 2.409678 1.074395 17 O 4.681045 5.114512 4.495089 3.173902 2.433325 18 O 3.173987 4.495224 5.114571 4.680866 3.551879 19 H 2.409572 2.853190 3.397866 3.546347 2.232248 20 H 2.156926 3.429241 3.855901 3.291568 3.432451 21 H 2.147034 2.884576 3.370516 3.264305 4.156828 22 H 3.291187 3.855805 3.429251 2.156906 2.877723 23 H 3.264741 3.371299 2.885107 2.147062 3.722705 6 7 8 9 10 6 C 0.000000 7 O 1.394240 0.000000 8 C 2.299598 1.394233 0.000000 9 C 2.383062 2.341925 1.497088 0.000000 10 C 3.467537 3.189750 2.905833 2.744188 0.000000 11 C 2.905631 3.189210 3.466922 3.139355 1.556100 12 H 4.417053 3.988503 2.912519 2.414765 2.199258 13 H 5.123645 5.357293 4.535004 3.267506 3.444334 14 H 4.534870 5.357216 5.123735 3.791325 3.963702 15 H 2.912310 3.988165 4.416836 3.605545 3.506948 16 H 2.177354 3.223210 3.260459 2.232264 4.121869 17 O 1.190638 2.264409 3.422859 3.551891 4.316244 18 O 3.422859 2.264403 1.190638 2.433351 3.414456 19 H 3.260385 3.223164 2.177352 1.074400 3.606086 20 H 3.383155 2.696119 2.462799 2.878260 1.080270 21 H 4.522413 4.221242 3.897482 3.722765 1.083305 22 H 2.462095 2.694767 3.381724 3.431508 2.192179 23 H 3.897026 4.220489 4.521841 4.156740 2.175686 11 12 13 14 15 11 C 0.000000 12 H 3.506947 0.000000 13 H 3.963919 2.475205 0.000000 14 H 3.444440 4.240829 2.472844 0.000000 15 H 2.199255 4.795291 4.240817 2.475180 0.000000 16 H 3.606038 4.369073 4.061877 3.188633 2.609400 17 O 3.414388 5.535705 6.079039 5.087243 3.027703 18 O 4.315556 3.027979 5.087511 6.079185 5.535462 19 H 4.121673 2.609215 3.188718 4.062366 4.369271 20 H 2.192189 2.506821 4.298630 4.925580 4.183235 21 H 2.175685 2.526349 3.637040 4.345499 4.165436 22 H 1.080260 4.182799 4.925490 4.298704 2.506998 23 H 1.083304 4.165890 4.346409 3.637552 2.526191 16 17 18 19 20 16 H 0.000000 17 O 2.800201 0.000000 18 O 4.394420 4.478324 0.000000 19 H 2.561092 4.394339 2.800217 0.000000 20 H 4.493498 4.238255 2.735897 3.768313 0.000000 21 H 5.087703 5.301476 4.225979 4.475052 1.737630 22 H 3.767970 2.735646 4.236722 4.492626 2.338344 23 H 4.475062 4.225456 5.300831 5.087841 2.892752 21 22 23 21 H 0.000000 22 H 2.893084 0.000000 23 H 2.287809 1.737590 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2264020 0.9246003 0.6957308 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2508940774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000231 0.000000 0.000192 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.658775984 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 5.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.47D-06 2.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.51D-08 2.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.42D-10 1.66D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-12 1.17D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.52D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046539029 -0.012763885 -0.027757423 2 6 0.003688599 -0.004199243 -0.005353618 3 6 0.003683657 0.004195617 -0.005361351 4 6 -0.046542344 0.012767767 -0.027772539 5 6 0.041144502 -0.015146199 0.035267723 6 6 0.003935732 -0.001338602 0.004306930 7 8 -0.000879791 -0.000000615 -0.008407248 8 6 0.003941439 0.001337894 0.004308475 9 6 0.041145845 0.015144018 0.035260906 10 6 -0.000605174 -0.000562329 -0.003372011 11 6 -0.000585102 0.000565316 -0.003360713 12 1 -0.001640085 -0.000878409 -0.000864239 13 1 0.003083556 0.000589363 0.003447019 14 1 0.003081868 -0.000588324 0.003445787 15 1 -0.001641230 0.000878650 -0.000865090 16 1 -0.000352833 0.001460040 0.000843104 17 8 -0.003954136 0.000584011 -0.001442337 18 8 -0.003948140 -0.000584925 -0.001439996 19 1 -0.000353591 -0.001460650 0.000843194 20 1 0.000458256 -0.000237924 0.001353244 21 1 0.001206478 0.000606582 -0.002218579 22 1 0.000460482 0.000237497 0.001357022 23 1 0.001211039 -0.000605650 -0.002218260 ------------------------------------------------------------------- Cartesian Forces: Max 0.046542344 RMS 0.013689157 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 = 0.000006259 at pt 29 Maximum DWI gradient std dev = 0.002220193 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 2.52492 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259272 1.316896 0.020128 2 6 0 2.382838 0.662839 -0.670834 3 6 0 2.382741 -0.663432 -0.670515 4 6 0 1.258989 -1.317008 0.020596 5 6 0 -0.173050 -0.752779 -1.013176 6 6 0 -1.364276 -1.150232 -0.192550 7 8 0 -1.901595 0.000081 0.382189 8 6 0 -1.364118 1.150311 -0.192552 9 6 0 -0.172954 0.752692 -1.013239 10 6 0 1.004418 0.778056 1.443566 11 6 0 1.003836 -0.777623 1.443760 12 1 0 1.252755 2.393783 -0.025138 13 1 0 3.044654 1.238829 -1.287097 14 1 0 3.044484 -1.239809 -1.286495 15 1 0 1.252210 -2.393907 -0.024323 16 1 0 -0.090662 -1.274438 -1.949975 17 8 0 -1.763309 -2.238910 0.077088 18 8 0 -1.763033 2.239043 0.077045 19 1 0 -0.090675 1.274235 -1.950117 20 1 0 0.068193 1.168836 1.815358 21 1 0 1.782698 1.146550 2.100515 22 1 0 0.067135 -1.167598 1.815174 23 1 0 1.781466 -1.146538 2.101241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472283 0.000000 3 C 2.379258 1.326271 0.000000 4 C 2.633904 2.379266 1.472282 0.000000 5 C 2.720812 2.941723 2.580207 1.854123 0.000000 6 C 3.607625 4.190089 3.808617 2.637188 1.500138 7 O 3.443279 4.461442 4.461386 3.443074 2.345572 8 C 2.637264 3.808682 4.190115 3.607462 2.390360 9 C 1.854035 2.580191 2.941844 2.720833 1.505471 10 C 1.543202 2.526658 2.906373 2.545377 3.124975 11 C 2.545385 2.906559 2.526772 1.543190 2.724374 12 H 1.077858 2.165682 3.322641 3.711078 3.593048 13 H 2.214164 1.072168 2.106395 3.380971 3.794095 14 H 3.380974 2.106392 1.072169 2.214145 3.265643 15 H 3.711076 3.322649 2.165689 1.077857 2.387991 16 H 3.524009 3.392262 2.850977 2.388832 1.075411 17 O 4.667226 5.115669 4.497863 3.160281 2.434375 18 O 3.160368 4.497998 5.115726 4.667044 3.559161 19 H 2.388732 2.851076 3.392598 3.524179 2.234598 20 H 2.159501 3.434351 3.859263 3.289162 3.428033 21 H 2.151976 2.876547 3.363732 3.266413 4.138535 22 H 3.288782 3.859173 3.434365 2.159479 2.868681 23 H 3.266837 3.364506 2.877075 2.152006 3.697942 6 7 8 9 10 6 C 0.000000 7 O 1.393648 0.000000 8 C 2.300544 1.393642 0.000000 9 C 2.390376 2.345600 1.500167 0.000000 10 C 3.464950 3.190090 2.902657 2.724470 0.000000 11 C 2.902465 3.189558 3.464340 3.124667 1.555680 12 H 4.408732 3.980659 2.902115 2.387921 2.197575 13 H 5.132671 5.365295 4.543472 3.265629 3.439679 14 H 4.543336 5.365215 5.132754 3.794290 3.960667 15 H 2.901901 3.980316 4.408510 3.593068 3.503919 16 H 2.173951 3.216033 3.254172 2.234615 4.114371 17 O 1.190442 2.263910 3.423285 3.559175 4.316209 18 O 3.423284 2.263904 1.190442 2.434401 3.414769 19 H 3.254096 3.215984 2.173948 1.075415 3.600347 20 H 3.385519 2.701856 2.466487 2.869197 1.080489 21 H 4.520708 4.223866 3.893663 3.697994 1.083092 22 H 2.465805 2.700521 3.384103 3.427109 2.191384 23 H 3.893223 4.223127 4.520143 4.138456 2.177247 11 12 13 14 15 11 C 0.000000 12 H 3.503918 0.000000 13 H 3.960883 2.477370 0.000000 14 H 3.439789 4.243148 2.478638 0.000000 15 H 2.197574 4.787690 4.243139 2.477350 0.000000 16 H 3.600304 4.354952 4.072607 3.204769 2.600895 17 O 3.414710 5.528918 6.088693 5.096316 3.021203 18 O 4.315524 3.021483 5.096584 6.088832 5.528670 19 H 4.114180 2.600718 3.204862 4.073087 4.355145 20 H 2.191397 2.508208 4.299936 4.927614 4.180845 21 H 2.177245 2.520879 3.616209 4.331126 4.163075 22 H 1.080480 4.180416 4.927535 4.300020 2.508384 23 H 1.083091 4.163520 4.332027 3.616721 2.520727 16 17 18 19 20 16 H 0.000000 17 O 2.799453 0.000000 18 O 4.387503 4.477953 0.000000 19 H 2.548673 4.387419 2.799468 0.000000 20 H 4.491387 4.241311 2.742346 3.770298 0.000000 21 H 5.077118 5.303750 4.226130 4.464689 1.738200 22 H 3.769969 2.742113 4.239789 4.490531 2.336434 23 H 4.464703 4.225624 5.303112 5.077258 2.894476 21 22 23 21 H 0.000000 22 H 2.894798 0.000000 23 H 2.293088 1.738162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297950 0.9275083 0.6966801 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.1567482716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000260 0.000000 0.000210 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.668197153 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.97D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-02 3.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-06 2.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-08 2.45D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-10 1.68D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-12 1.05D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.72D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044835625 -0.012548145 -0.027616277 2 6 0.002725940 -0.003192296 -0.004915413 3 6 0.002720936 0.003189198 -0.004922521 4 6 -0.044840123 0.012552301 -0.027631997 5 6 0.040101348 -0.013460113 0.035382038 6 6 0.004630425 -0.001219158 0.005046957 7 8 -0.001467543 -0.000000438 -0.009086255 8 6 0.004635838 0.001218656 0.005048086 9 6 0.040100947 0.013457182 0.035374135 10 6 -0.000801805 -0.000551467 -0.004297296 11 6 -0.000782201 0.000553933 -0.004286499 12 1 -0.001807479 -0.000902752 -0.001007207 13 1 0.003010953 0.000631212 0.003632303 14 1 0.003009396 -0.000630099 0.003631194 15 1 -0.001808432 0.000903020 -0.001008037 16 1 0.000093462 0.001462858 0.001105264 17 8 -0.004120220 0.000752754 -0.001753790 18 8 -0.004114285 -0.000753386 -0.001751089 19 1 0.000092713 -0.001463556 0.001105196 20 1 0.000498299 -0.000203077 0.001342922 21 1 0.001226200 0.000588065 -0.002369305 22 1 0.000500473 0.000202597 0.001346715 23 1 0.001230783 -0.000587288 -0.002369122 ------------------------------------------------------------------- Cartesian Forces: Max 0.044840123 RMS 0.013389474 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= -0.0001489542 Current lowest Hessian eigenvalue = 0.0002303914 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005896 at pt 29 Maximum DWI gradient std dev = 0.002033432 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 2.80546 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242728 1.312220 0.009794 2 6 0 2.383667 0.661747 -0.672581 3 6 0 2.383568 -0.662341 -0.672265 4 6 0 1.242443 -1.312331 0.010256 5 6 0 -0.158179 -0.757517 -0.999819 6 6 0 -1.362401 -1.150671 -0.190515 7 8 0 -1.902096 0.000081 0.379525 8 6 0 -1.362240 1.150750 -0.190516 9 6 0 -0.158083 0.757429 -0.999885 10 6 0 1.004087 0.777850 1.441759 11 6 0 1.003512 -0.777416 1.441957 12 1 0 1.244326 2.389817 -0.029954 13 1 0 3.058251 1.241964 -1.270676 14 1 0 3.058074 -1.242939 -1.270078 15 1 0 1.243778 -2.389941 -0.029142 16 1 0 -0.089341 -1.268057 -1.944839 17 8 0 -1.764494 -2.238671 0.076547 18 8 0 -1.764216 2.238804 0.076505 19 1 0 -0.089358 1.267851 -1.944982 20 1 0 0.070475 1.168036 1.821319 21 1 0 1.788303 1.149134 2.089663 22 1 0 0.069427 -1.166800 1.821152 23 1 0 1.787091 -1.149119 2.090390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480031 0.000000 3 C 2.380255 1.324088 0.000000 4 C 2.624551 2.380261 1.480030 0.000000 5 C 2.695491 2.929569 2.564532 1.813783 0.000000 6 C 3.590634 4.189304 3.808258 2.617566 1.503228 7 O 3.427583 4.462341 4.462284 3.427376 2.348998 8 C 2.617644 3.808324 4.189327 3.590467 2.397128 9 C 1.813703 2.564522 2.929688 2.695508 1.514946 10 C 1.546940 2.527282 2.906237 2.544577 3.109584 11 C 2.544582 2.906422 2.527396 1.546929 2.704106 12 H 1.078331 2.167324 3.320558 3.702367 3.579577 13 H 2.222760 1.072116 2.107052 3.385612 3.796934 14 H 3.385615 2.107049 1.072116 2.222743 3.263886 15 H 3.702366 3.320566 2.167332 1.078330 2.360614 16 H 3.500404 3.385048 2.846334 2.366010 1.076315 17 O 4.653673 5.116723 4.500217 3.147088 2.435699 18 O 3.147176 4.500352 5.116777 4.653487 3.565918 19 H 2.365918 2.846439 3.385382 3.500569 2.236109 20 H 2.162543 3.439001 3.862466 3.287199 3.423282 21 H 2.156410 2.867403 3.356193 3.268136 4.119346 22 H 3.286822 3.862382 3.439020 2.162520 2.859580 23 H 3.268548 3.356956 2.867926 2.156441 3.672441 6 7 8 9 10 6 C 0.000000 7 O 1.392999 0.000000 8 C 2.301421 1.392993 0.000000 9 C 2.397145 2.349027 1.503255 0.000000 10 C 3.461759 3.190480 2.898772 2.704197 0.000000 11 C 2.898591 3.189956 3.461153 3.109284 1.555267 12 H 4.399530 3.972214 2.890546 2.360553 2.195926 13 H 5.141363 5.373125 4.551462 3.263879 3.433990 14 H 4.551326 5.373041 5.141437 3.797122 3.956830 15 H 2.890328 3.971867 4.399303 3.579593 3.500843 16 H 2.170741 3.208882 3.247854 2.236126 4.104920 17 O 1.190271 2.263347 3.423639 3.565933 4.316045 18 O 3.423638 2.263341 1.190271 2.435724 3.414938 19 H 3.247775 3.208830 2.170736 1.076319 3.592455 20 H 3.387773 2.708122 2.469910 2.860075 1.080714 21 H 4.518324 4.226575 3.889106 3.672487 1.082879 22 H 2.469250 2.706806 3.386373 3.422378 2.190706 23 H 3.888680 4.225852 4.517768 4.119275 2.178768 11 12 13 14 15 11 C 0.000000 12 H 3.500840 0.000000 13 H 3.957047 2.479371 0.000000 14 H 3.434103 4.245528 2.484903 0.000000 15 H 2.195927 4.779758 4.245521 2.479355 0.000000 16 H 3.592415 4.338836 4.081916 3.219030 2.589541 17 O 3.414889 5.521525 6.098253 5.105099 3.013926 18 O 4.315364 3.014210 5.105367 6.098384 5.521273 19 H 4.104733 2.589373 3.219130 4.082387 4.339024 20 H 2.190721 2.509560 4.300315 4.929025 4.178522 21 H 2.178765 2.515548 3.593503 4.315344 4.160636 22 H 1.080706 4.178099 4.928956 4.300408 2.509734 23 H 1.082878 4.161073 4.316235 3.594015 2.515402 16 17 18 19 20 16 H 0.000000 17 O 2.798969 0.000000 18 O 4.380538 4.477475 0.000000 19 H 2.535908 4.380451 2.798983 0.000000 20 H 4.488211 4.244643 2.749002 3.771012 0.000000 21 H 5.064146 5.305867 4.226177 4.451748 1.738764 22 H 3.770697 2.748785 4.243133 4.487371 2.334836 23 H 4.451766 4.225689 5.305237 5.064290 2.896270 21 22 23 21 H 0.000000 22 H 2.896581 0.000000 23 H 2.298254 1.738728 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2334436 0.9305373 0.6976454 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.1479482533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000288 0.000000 0.000225 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.677333643 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-02 3.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-08 2.49D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-10 1.71D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-12 1.14D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.22D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042013130 -0.011951290 -0.026651267 2 6 0.001727747 -0.002323417 -0.004384562 3 6 0.001722650 0.002320891 -0.004391119 4 6 -0.042018723 0.011955698 -0.026667140 5 6 0.037983171 -0.011464140 0.034671336 6 6 0.005267846 -0.001083405 0.005671942 7 8 -0.002047284 -0.000000259 -0.009630654 8 6 0.005272861 0.001083056 0.005672665 9 6 0.037981254 0.011460538 0.034662647 10 6 -0.000933664 -0.000508009 -0.005198461 11 6 -0.000914617 0.000509948 -0.005188353 12 1 -0.001918898 -0.000892058 -0.001120738 13 1 0.002861276 0.000643895 0.003747250 14 1 0.002859844 -0.000642732 0.003746250 15 1 -0.001919696 0.000892359 -0.001121547 16 1 0.000484618 0.001436544 0.001306889 17 8 -0.004193823 0.000917173 -0.002045182 18 8 -0.004187924 -0.000917548 -0.002042161 19 1 0.000483864 -0.001437331 0.001306660 20 1 0.000532176 -0.000157560 0.001286983 21 1 0.001215769 0.000543861 -0.002461093 22 1 0.000534328 0.000156987 0.001290762 23 1 0.001220354 -0.000543202 -0.002461104 ------------------------------------------------------------------- Cartesian Forces: Max 0.042018723 RMS 0.012768666 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 = 0.000005722 at pt 29 Maximum DWI gradient std dev = 0.001973119 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 3.08599 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226574 1.307591 -0.000588 2 6 0 2.384141 0.660914 -0.674197 3 6 0 2.384041 -0.661509 -0.673883 4 6 0 1.226286 -1.307700 -0.000132 5 6 0 -0.143504 -0.761685 -0.986149 6 6 0 -1.360183 -1.151078 -0.188139 7 8 0 -1.902797 0.000081 0.376566 8 6 0 -1.360021 1.151157 -0.188140 9 6 0 -0.143410 0.761595 -0.986219 10 6 0 1.003701 0.777655 1.439499 11 6 0 1.003134 -0.777221 1.439701 12 1 0 1.235044 2.385748 -0.035494 13 1 0 3.071789 1.245295 -1.252966 14 1 0 3.071605 -1.246265 -1.252372 15 1 0 1.234492 -2.385869 -0.034687 16 1 0 -0.086279 -1.261462 -1.938564 17 8 0 -1.765753 -2.238371 0.075891 18 8 0 -1.765474 2.238504 0.075850 19 1 0 -0.086299 1.261252 -1.938708 20 1 0 0.073023 1.167427 1.827256 21 1 0 1.794117 1.151602 2.077913 22 1 0 0.071986 -1.166194 1.827107 23 1 0 1.792927 -1.151584 2.078640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487247 0.000000 3 C 2.381262 1.322423 0.000000 4 C 2.615290 2.381267 1.487246 0.000000 5 C 2.670271 2.917207 2.548731 1.773890 0.000000 6 C 3.573729 4.188022 3.807208 2.598018 1.506238 7 O 3.412446 4.463031 4.462972 3.412235 2.352103 8 C 2.598099 3.807274 4.188042 3.573556 2.403268 9 C 1.773819 2.548727 2.917325 2.670283 1.523280 10 C 1.550597 2.527243 2.905670 2.543774 3.093447 11 C 2.543776 2.905852 2.527356 1.550588 2.683238 12 H 1.078755 2.168736 3.318660 3.693627 3.565175 13 H 2.230953 1.072069 2.108135 3.390170 3.799641 14 H 3.390174 2.108133 1.072070 2.230938 3.262302 15 H 3.693626 3.318668 2.168744 1.078755 2.332837 16 H 3.475538 3.375964 2.839338 2.341470 1.077101 17 O 4.640443 5.117628 4.502160 3.134362 2.437257 18 O 3.134452 4.502295 5.117679 4.640254 3.572081 19 H 2.341387 2.839449 3.376295 3.475696 2.236719 20 H 2.165950 3.443122 3.865425 3.285668 3.418129 21 H 2.160232 2.857099 3.347800 3.269383 4.099210 22 H 3.285294 3.865348 3.443147 2.165926 2.850347 23 H 3.269783 3.348551 2.857616 2.160266 3.646192 6 7 8 9 10 6 C 0.000000 7 O 1.392296 0.000000 8 C 2.302235 1.392292 0.000000 9 C 2.403286 2.352133 1.506264 0.000000 10 C 3.457913 3.190952 2.894113 2.683323 0.000000 11 C 2.893942 3.190436 3.457312 3.093154 1.554876 12 H 4.389492 3.963237 2.877825 2.332785 2.194330 13 H 5.149644 5.380747 4.558909 3.262303 3.427104 14 H 4.558771 5.380659 5.149711 3.799823 3.952044 15 H 2.877603 3.962887 4.389260 3.565187 3.497767 16 H 2.167718 3.201727 3.241471 2.236736 4.093576 17 O 1.190128 2.262709 3.423920 3.572096 4.315752 18 O 3.423918 2.262703 1.190128 2.437281 3.414959 19 H 3.241389 3.201673 2.167712 1.077104 3.582491 20 H 3.389891 2.714970 2.472995 2.850822 1.080943 21 H 4.515189 4.229391 3.883759 3.646233 1.082666 22 H 2.472358 2.713675 3.388507 3.417246 2.190179 23 H 3.883348 4.228683 4.514642 4.099148 2.180216 11 12 13 14 15 11 C 0.000000 12 H 3.497764 0.000000 13 H 3.952259 2.481230 0.000000 14 H 3.427219 4.247971 2.491559 0.000000 15 H 2.194332 4.771617 4.247966 2.481217 0.000000 16 H 3.582455 4.320846 4.089898 3.231612 2.575554 17 O 3.414919 5.513589 6.107667 5.113569 3.005904 18 O 4.315074 3.006191 5.113837 6.107791 5.513333 19 H 4.093394 2.575396 3.231720 4.090361 4.321028 20 H 2.190196 2.510864 4.299584 4.929656 4.176333 21 H 2.180212 2.510412 3.568750 4.297969 4.158120 22 H 1.080935 4.175917 4.929599 4.299689 2.511037 23 H 1.082666 4.158547 4.298850 3.569261 2.510270 16 17 18 19 20 16 H 0.000000 17 O 2.798752 0.000000 18 O 4.373479 4.476874 0.000000 19 H 2.522714 4.373389 2.798766 0.000000 20 H 4.484003 4.248275 2.755848 3.770500 0.000000 21 H 5.048847 5.307794 4.226144 4.436353 1.739322 22 H 3.770199 2.755650 4.246778 4.483181 2.333621 23 H 4.436374 4.225674 5.307172 5.048995 2.898116 21 22 23 21 H 0.000000 22 H 2.898416 0.000000 23 H 2.303186 1.739288 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2373722 0.9336957 0.6986276 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.2310117717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000314 0.000000 0.000239 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.685971630 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-02 4.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-06 2.57D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.01D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-10 1.73D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.23D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.82D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038157612 -0.010971526 -0.024874369 2 6 0.000759373 -0.001603271 -0.003778956 3 6 0.000754164 0.001601341 -0.003785041 4 6 -0.038164072 0.010976111 -0.024889838 5 6 0.034845074 -0.009262269 0.033116267 6 6 0.005785050 -0.000936947 0.006152612 7 8 -0.002598074 -0.000000080 -0.010021174 8 6 0.005789575 0.000936700 0.006152948 9 6 0.034841987 0.009258131 0.033107180 10 6 -0.000975864 -0.000434241 -0.006019652 11 6 -0.000957450 0.000435659 -0.006010397 12 1 -0.001958809 -0.000844393 -0.001192337 13 1 0.002642954 0.000625365 0.003783095 14 1 0.002641638 -0.000624184 0.003782188 15 1 -0.001959482 0.000844726 -0.001193116 16 1 0.000783677 0.001388060 0.001432997 17 8 -0.004167107 0.001070401 -0.002303966 18 8 -0.004161224 -0.001070540 -0.002300669 19 1 0.000782913 -0.001388929 0.001432623 20 1 0.000558078 -0.000105487 0.001187508 21 1 0.001175208 0.000475700 -0.002484443 22 1 0.000560239 0.000104787 0.001191232 23 1 0.001179763 -0.000475115 -0.002484692 ------------------------------------------------------------------- Cartesian Forces: Max 0.038164072 RMS 0.011842107 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 = 0.000005713 at pt 29 Maximum DWI gradient std dev = 0.002051083 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.36653 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210880 1.303060 -0.010946 2 6 0 2.384246 0.660291 -0.675674 3 6 0 2.384143 -0.660887 -0.675362 4 6 0 1.210589 -1.303167 -0.010497 5 6 0 -0.129109 -0.765236 -0.972135 6 6 0 -1.357580 -1.151454 -0.185380 7 8 0 -1.903735 0.000081 0.373245 8 6 0 -1.357416 1.151533 -0.185381 9 6 0 -0.129016 0.765144 -0.972208 10 6 0 1.003285 0.777481 1.436706 11 6 0 1.002726 -0.777046 1.436912 12 1 0 1.224946 2.381649 -0.041766 13 1 0 3.085289 1.248783 -1.233758 14 1 0 3.085098 -1.249747 -1.233169 15 1 0 1.224391 -2.381769 -0.040963 16 1 0 -0.081688 -1.254560 -1.931246 17 8 0 -1.767099 -2.237997 0.075100 18 8 0 -1.766818 2.238130 0.075060 19 1 0 -0.081713 1.254345 -1.931392 20 1 0 0.075898 1.167047 1.833101 21 1 0 1.800169 1.153879 2.065204 22 1 0 0.074871 -1.165818 1.832971 23 1 0 1.799003 -1.153859 2.065929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493922 0.000000 3 C 2.382244 1.321178 0.000000 4 C 2.606228 2.382247 1.493921 0.000000 5 C 2.645242 2.904646 2.532863 1.734620 0.000000 6 C 3.556973 4.186176 3.805421 2.578584 1.509069 7 O 3.397968 4.463507 4.463447 3.397754 2.354794 8 C 2.578669 3.805488 4.186193 3.556795 2.408677 9 C 1.734561 2.532866 2.904763 2.645249 1.530379 10 C 1.554035 2.526447 2.904565 2.542925 3.076492 11 C 2.542923 2.904746 2.526560 1.554028 2.661709 12 H 1.079120 2.169997 3.316957 3.684977 3.549920 13 H 2.238666 1.072027 2.109561 3.394601 3.802245 14 H 3.394605 2.109559 1.072027 2.238652 3.260984 15 H 3.684976 3.316964 2.170005 1.079120 2.304826 16 H 3.449596 3.365108 2.830197 2.315518 1.077767 17 O 4.627619 5.118340 4.503697 3.122157 2.439004 18 O 3.122249 4.503832 5.118389 4.627424 3.577557 19 H 2.315445 2.830315 3.365437 3.449747 2.236320 20 H 2.169607 3.446625 3.868039 3.284560 3.412490 21 H 2.163311 2.845556 3.338429 3.270049 4.078056 22 H 3.284191 3.867969 3.446655 2.169584 2.840897 23 H 3.270436 3.339167 2.846066 2.163347 3.619182 6 7 8 9 10 6 C 0.000000 7 O 1.391538 0.000000 8 C 2.302987 1.391535 0.000000 9 C 2.408696 2.354824 1.509093 0.000000 10 C 3.453351 3.191562 2.888597 2.661790 0.000000 11 C 2.888435 3.191055 3.452755 3.076206 1.554526 12 H 4.378685 3.953827 2.863984 2.304783 2.192799 13 H 5.157453 5.388143 4.565762 3.260992 3.418807 14 H 4.565623 5.388051 5.157512 3.802422 3.946115 15 H 2.863757 3.953473 4.378448 3.549928 3.494746 16 H 2.164851 3.194473 3.234936 2.236335 4.080375 17 O 1.190013 2.261980 3.424121 3.577573 4.315334 18 O 3.424118 2.261974 1.190013 2.439027 3.414827 19 H 3.234852 3.194417 2.164843 1.077771 3.570533 20 H 3.391838 2.722487 2.475661 2.841351 1.081175 21 H 4.511216 4.232362 3.877561 3.619219 1.082456 22 H 2.475048 2.721213 3.390473 3.411629 2.189838 23 H 3.877166 4.231670 4.510677 4.078003 2.181550 11 12 13 14 15 11 C 0.000000 12 H 3.494742 0.000000 13 H 3.946330 2.482963 0.000000 14 H 3.418925 4.250487 2.498529 0.000000 15 H 2.192803 4.763418 4.250483 2.482954 0.000000 16 H 3.570499 4.301098 4.096701 3.242819 2.559222 17 O 3.414798 5.505190 6.116896 5.121721 2.997191 18 O 4.314661 2.997482 5.121987 6.117012 5.504930 19 H 4.080199 2.559074 3.242935 4.097155 4.301274 20 H 2.189857 2.512110 4.297527 4.929319 4.174355 21 H 2.181545 2.505519 3.541708 4.278753 4.155510 22 H 1.081167 4.173947 4.929274 4.297642 2.512282 23 H 1.082455 4.155928 4.279621 3.542214 2.505381 16 17 18 19 20 16 H 0.000000 17 O 2.798782 0.000000 18 O 4.366212 4.476127 0.000000 19 H 2.508905 4.366119 2.798797 0.000000 20 H 4.478763 4.252238 2.762884 3.768802 0.000000 21 H 5.031261 5.309496 4.226070 4.418638 1.739873 22 H 3.768517 2.762704 4.250756 4.477962 2.332865 23 H 4.418660 4.225618 5.308882 5.031413 2.899983 21 22 23 21 H 0.000000 22 H 2.900273 0.000000 23 H 2.307738 1.739840 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416141 0.9369926 0.6996248 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.4133382280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000339 0.000000 0.000253 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.693902345 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-02 4.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-06 2.64D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-10 1.72D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.30D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.45D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033329390 -0.009605537 -0.022303973 2 6 -0.000116993 -0.001024478 -0.003106380 3 6 -0.000122309 0.001023150 -0.003112063 4 6 -0.033336339 0.009610157 -0.022318365 5 6 0.030726006 -0.006945182 0.030679137 6 6 0.006111747 -0.000780260 0.006458471 7 8 -0.003106859 0.000000095 -0.010229038 8 6 0.006115710 0.000780068 0.006458451 9 6 0.030722211 0.006940709 0.030670140 10 6 -0.000904187 -0.000333829 -0.006697272 11 6 -0.000886463 0.000334739 -0.006689011 12 1 -0.001913308 -0.000758811 -0.001210874 13 1 0.002362493 0.000573524 0.003727574 14 1 0.002361284 -0.000572360 0.003726741 15 1 -0.001913877 0.000759164 -0.001211603 16 1 0.000961918 0.001321296 0.001473438 17 8 -0.004031092 0.001203289 -0.002515631 18 8 -0.004025211 -0.001203213 -0.002512106 19 1 0.000961151 -0.001322230 0.001472955 20 1 0.000573885 -0.000051144 0.001047080 21 1 0.001104528 0.000385793 -0.002428925 22 1 0.000576084 0.000050291 0.001050696 23 1 0.001109009 -0.000385231 -0.002429441 ------------------------------------------------------------------- Cartesian Forces: Max 0.033336339 RMS 0.010619393 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 = 0.000005834 at pt 19 Maximum DWI gradient std dev = 0.002304660 at pt 72 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 3.64705 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195759 1.298710 -0.021195 2 6 0 2.383959 0.659840 -0.676988 3 6 0 2.383853 -0.660436 -0.676679 4 6 0 1.195464 -1.298814 -0.020753 5 6 0 -0.115108 -0.768097 -0.957731 6 6 0 -1.354540 -1.151797 -0.182161 7 8 0 -1.904977 0.000081 0.369457 8 6 0 -1.354375 1.151876 -0.182163 9 6 0 -0.115017 0.768003 -0.957809 10 6 0 1.002886 0.777338 1.433264 11 6 0 1.002335 -0.776902 1.433474 12 1 0 1.214090 2.377620 -0.048779 13 1 0 3.098813 1.252380 -1.212742 14 1 0 3.098615 -1.253338 -1.212158 15 1 0 1.213532 -2.377738 -0.047979 16 1 0 -0.075860 -1.247194 -1.922970 17 8 0 -1.768548 -2.237532 0.074139 18 8 0 -1.768264 2.237665 0.074101 19 1 0 -0.075888 1.246973 -1.923120 20 1 0 0.079188 1.166939 1.838771 21 1 0 1.806516 1.155870 2.051446 22 1 0 0.078174 -1.165715 1.838662 23 1 0 1.805377 -1.155846 2.052168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500013 0.000000 3 C 2.383166 1.320275 0.000000 4 C 2.597524 2.383168 1.500012 0.000000 5 C 2.620527 2.891912 2.517020 1.696228 0.000000 6 C 3.540469 4.183689 3.802837 2.559334 1.511597 7 O 3.384318 4.463777 4.463715 3.384100 2.356938 8 C 2.559424 3.802905 4.183703 3.540284 2.413210 9 C 1.696180 2.517030 2.892027 2.620528 1.536100 10 C 1.557075 2.524744 2.902779 2.541980 3.058617 11 C 2.541976 2.902957 2.524857 1.557070 2.639435 12 H 1.079418 2.171177 3.315477 3.676588 3.533906 13 H 2.245784 1.071986 2.111255 3.398848 3.804819 14 H 3.398853 2.111253 1.071986 2.245773 3.260093 15 H 3.676588 3.315483 2.171184 1.079418 2.276812 16 H 3.422775 3.352605 2.819169 2.288528 1.078314 17 O 4.615323 5.118815 4.504820 3.110557 2.440873 18 O 3.110651 4.504956 5.118861 4.615124 3.582207 19 H 2.288467 2.819294 3.352932 3.422918 2.234731 20 H 2.173377 3.449371 3.870177 3.283876 3.406250 21 H 2.165472 2.832638 3.327905 3.269996 4.055791 22 H 3.283513 3.870115 3.449407 2.173356 2.831125 23 H 3.270369 3.328628 2.833138 2.165510 3.591392 6 7 8 9 10 6 C 0.000000 7 O 1.390714 0.000000 8 C 2.303672 1.390712 0.000000 9 C 2.413230 2.356968 1.511619 0.000000 10 C 3.447987 3.192410 2.882110 2.639512 0.000000 11 C 2.881959 3.191912 3.447397 3.058339 1.554240 12 H 4.367200 3.944134 2.849079 2.276780 2.191338 13 H 5.164738 5.395325 4.571988 3.260110 3.408802 14 H 4.571848 5.395230 5.164790 3.804989 3.938780 15 H 2.848847 3.943777 4.366958 3.533909 3.491841 16 H 2.162068 3.186940 3.228087 2.234746 4.065308 17 O 1.189922 2.261136 3.424225 3.582223 4.314801 18 O 3.424221 2.261130 1.189922 2.440896 3.414550 19 H 3.228000 3.186882 2.162060 1.078317 3.556631 20 H 3.393564 2.730815 2.477802 2.831558 1.081407 21 H 4.506286 4.235578 3.870433 3.591427 1.082247 22 H 2.477214 2.729566 3.392220 3.405413 2.189724 23 H 3.870054 4.234904 4.505756 4.055745 2.182712 11 12 13 14 15 11 C 0.000000 12 H 3.491837 0.000000 13 H 3.938994 2.484584 0.000000 14 H 3.408922 4.253085 2.505718 0.000000 15 H 2.191342 4.755357 4.253083 2.484577 0.000000 16 H 3.556599 4.279700 4.102541 3.253088 2.540915 17 O 3.414531 5.496441 6.125909 5.129569 2.987871 18 O 4.314132 2.988164 5.129834 6.126016 5.496176 19 H 4.065139 2.540779 3.253213 4.102986 4.279870 20 H 2.189745 2.513284 4.293853 4.927762 4.172684 21 H 2.182706 2.500917 3.512019 4.257337 4.152783 22 H 1.081400 4.172285 4.927729 4.293978 2.513454 23 H 1.082246 4.153189 4.258189 3.512519 2.500783 16 17 18 19 20 16 H 0.000000 17 O 2.799002 0.000000 18 O 4.358528 4.475197 0.000000 19 H 2.494167 4.358430 2.799017 0.000000 20 H 4.472446 4.256580 2.770125 3.765936 0.000000 21 H 5.011391 5.310933 4.226018 4.398741 1.740407 22 H 3.765666 2.769966 4.255115 4.471666 2.332654 23 H 4.398763 4.225586 5.310327 5.011548 2.901826 21 22 23 21 H 0.000000 22 H 2.902103 0.000000 23 H 2.311717 1.740377 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2462181 0.9404374 0.7006309 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.7037730052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000364 0.000000 0.000267 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.700919452 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-01 4.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.63D-02 4.60D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.68D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.62D-06 2.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-08 1.93D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-10 1.66D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-12 1.32D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.04D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027586573 -0.007855569 -0.018976193 2 6 -0.000833600 -0.000571550 -0.002367733 3 6 -0.000838974 0.000570809 -0.002373058 4 6 -0.027593471 0.007859991 -0.018988721 5 6 0.025666618 -0.004607704 0.027312421 6 6 0.006164382 -0.000609498 0.006550223 7 8 -0.003568591 0.000000263 -0.010208337 8 6 0.006167745 0.000609325 0.006549896 9 6 0.025662690 0.004603168 0.027304102 10 6 -0.000692525 -0.000211604 -0.007151982 11 6 -0.000675538 0.000212034 -0.007144831 12 1 -0.001769735 -0.000635527 -0.001166368 13 1 0.002024450 0.000485479 0.003563236 14 1 0.002023343 -0.000484378 0.003562453 15 1 -0.001770207 0.000635878 -0.001167012 16 1 0.000998355 0.001235099 0.001421698 17 8 -0.003774529 0.001302130 -0.002660343 18 8 -0.003768645 -0.001301857 -0.002656646 19 1 0.000997610 -0.001236065 0.001421163 20 1 0.000576897 0.000000775 0.000868673 21 1 0.001003395 0.000277100 -0.002281977 22 1 0.000579161 -0.000001798 0.000872109 23 1 0.001007742 -0.000276502 -0.002282770 ------------------------------------------------------------------- Cartesian Forces: Max 0.027593471 RMS 0.009110880 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 = 0.000006020 at pt 19 Maximum DWI gradient std dev = 0.002819377 at pt 72 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 3.92755 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181403 1.294672 -0.031223 2 6 0 2.383251 0.659529 -0.678086 3 6 0 2.383142 -0.660125 -0.677781 4 6 0 1.181104 -1.294774 -0.030787 5 6 0 -0.101693 -0.770154 -0.942872 6 6 0 -1.351002 -1.152095 -0.178361 7 8 0 -1.906650 0.000081 0.365028 8 6 0 -1.350835 1.152174 -0.178362 9 6 0 -0.101604 0.770058 -0.942954 10 6 0 1.002585 0.777243 1.428996 11 6 0 1.002044 -0.776808 1.429209 12 1 0 1.202579 2.373809 -0.056550 13 1 0 3.112483 1.256014 -1.189456 14 1 0 3.112278 -1.256964 -1.188876 15 1 0 1.202018 -2.373924 -0.055754 16 1 0 -0.069215 -1.239124 -1.913799 17 8 0 -1.770128 -2.236949 0.072954 18 8 0 -1.769842 2.237082 0.072917 19 1 0 -0.069248 1.238897 -1.913953 20 1 0 0.083042 1.167157 1.844147 21 1 0 1.813263 1.157427 2.036509 22 1 0 0.082043 -1.165942 1.844061 23 1 0 1.812154 -1.157399 2.037225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505416 0.000000 3 C 2.383998 1.319654 0.000000 4 C 2.589446 2.384000 1.505415 0.000000 5 C 2.596333 2.879071 2.501357 1.659124 0.000000 6 C 3.524400 4.180473 3.799380 2.540413 1.513648 7 O 3.371803 4.463879 4.463815 3.371580 2.358334 8 C 2.540508 3.799450 4.180482 3.524209 2.416646 9 C 1.659090 2.501375 2.879185 2.596328 1.540212 10 C 1.559470 2.521882 2.900082 2.540884 3.039675 11 C 2.540878 2.900257 2.521994 1.559468 2.616304 12 H 1.079642 2.172337 3.314274 3.668736 3.517271 13 H 2.252126 1.071948 2.113135 3.402831 3.807504 14 H 3.402835 2.113133 1.071948 2.252117 3.259924 15 H 3.668736 3.314279 2.172344 1.079641 2.249159 16 H 3.395329 3.338631 2.806606 2.261002 1.078744 17 O 4.603774 5.119005 4.505512 3.099715 2.442758 18 O 3.099811 4.505648 5.119047 4.603569 3.585808 19 H 2.260953 2.806740 3.338956 3.395465 2.231667 20 H 2.177078 3.451131 3.871633 3.283630 3.399232 21 H 2.166472 2.818123 3.315966 3.269041 4.032287 22 H 3.283276 3.871580 3.451173 2.177060 2.820887 23 H 3.269400 3.316669 2.818610 2.166511 3.562827 6 7 8 9 10 6 C 0.000000 7 O 1.389794 0.000000 8 C 2.304269 1.389792 0.000000 9 C 2.416665 2.358363 1.513668 0.000000 10 C 3.441702 3.193690 2.874501 2.616377 0.000000 11 C 2.874361 3.193202 3.441118 3.039406 1.554051 12 H 4.355182 3.934415 2.833223 2.249138 2.189946 13 H 5.171461 5.402360 4.577587 3.259950 3.396643 14 H 4.577445 5.402261 5.171504 3.807667 3.929638 15 H 2.832986 3.934053 4.354935 3.517268 3.489142 16 H 2.159236 3.178814 3.220652 2.231681 4.048304 17 O 1.189846 2.260143 3.424196 3.585824 4.314179 18 O 3.424192 2.260137 1.189846 2.442780 3.414151 19 H 3.220561 3.178752 2.159226 1.078747 3.540798 20 H 3.394989 2.740207 2.479268 2.821297 1.081639 21 H 4.500235 4.239228 3.862279 3.562860 1.082041 22 H 2.478710 2.738987 3.393670 3.398422 2.189896 23 H 3.861917 4.238573 4.499716 4.032248 2.183617 11 12 13 14 15 11 C 0.000000 12 H 3.489137 0.000000 13 H 3.929850 2.486097 0.000000 14 H 3.396764 4.255775 2.512978 0.000000 15 H 2.189951 4.747733 4.255773 2.486093 0.000000 16 H 3.540768 4.256773 4.107747 3.263085 2.521138 17 O 3.414144 5.487517 6.134685 5.137166 2.978083 18 O 4.313515 2.978379 5.137429 6.134784 5.487247 19 H 4.048143 2.521015 3.263220 4.108183 4.256935 20 H 2.189917 2.514363 4.288142 4.924618 4.171449 21 H 2.183610 2.496681 3.479158 4.233182 4.149895 22 H 1.081633 4.171062 4.924598 4.288276 2.514530 23 H 1.082040 4.150289 4.234015 3.479649 2.496549 16 17 18 19 20 16 H 0.000000 17 O 2.799277 0.000000 18 O 4.350079 4.474031 0.000000 19 H 2.478021 4.349977 2.799294 0.000000 20 H 4.464922 4.261373 2.777620 3.761868 0.000000 21 H 4.989200 5.312065 4.226108 4.376829 1.740909 22 H 3.761616 2.777484 4.259929 4.464169 2.333099 23 H 4.376850 4.225699 5.311468 4.989359 2.903561 21 22 23 21 H 0.000000 22 H 2.903825 0.000000 23 H 2.314826 1.740881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512595 0.9440348 0.7016290 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.1124233853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000389 0.000000 0.000284 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.706822625 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-01 4.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.58D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-06 2.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.51D-08 1.73D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.68D-10 1.51D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-12 1.25D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.48D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021031421 -0.005747807 -0.014974105 2 6 -0.001304832 -0.000226847 -0.001561949 3 6 -0.001310133 0.000226648 -0.001566921 4 6 -0.021037555 0.005751683 -0.014983904 5 6 0.019751885 -0.002378207 0.022977624 6 6 0.005835453 -0.000418559 0.006368788 7 8 -0.003987292 0.000000421 -0.009883066 8 6 0.005838220 0.000418389 0.006368230 9 6 0.019748495 0.002373954 0.022970645 10 6 -0.000311085 -0.000074265 -0.007273906 11 6 -0.000294871 0.000074266 -0.007267951 12 1 -0.001516917 -0.000477081 -0.001050030 13 1 0.001631504 0.000357166 0.003264848 14 1 0.001630509 -0.000356179 0.003264089 15 1 -0.001517277 0.000477397 -0.001050539 16 1 0.000880572 0.001120906 0.001274931 17 8 -0.003383051 0.001344683 -0.002707005 18 8 -0.003377171 -0.001344226 -0.002703204 19 1 0.000879896 -0.001121849 0.001274419 20 1 0.000563317 0.000044420 0.000656280 21 1 0.000870979 0.000154615 -0.002027834 22 1 0.000565668 -0.000045614 0.000659447 23 1 0.000875108 -0.000153914 -0.002028887 ------------------------------------------------------------------- Cartesian Forces: Max 0.022977624 RMS 0.007340783 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.003798217 at pt 72 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 = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 4.20800 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168185 1.291194 -0.040860 2 6 0 2.382097 0.659339 -0.678845 3 6 0 2.381984 -0.659935 -0.678543 4 6 0 1.167882 -1.291294 -0.040431 5 6 0 -0.089219 -0.771224 -0.927468 6 6 0 -1.346908 -1.152318 -0.173766 7 8 0 -1.909030 0.000081 0.359658 8 6 0 -1.346739 1.152396 -0.173768 9 6 0 -0.089133 0.771124 -0.927555 10 6 0 1.002566 0.777226 1.423608 11 6 0 1.002037 -0.776790 1.423826 12 1 0 1.190649 2.370472 -0.065096 13 1 0 3.126519 1.259529 -1.163212 14 1 0 3.126304 -1.260471 -1.162638 15 1 0 1.190085 -2.370585 -0.064304 16 1 0 -0.062466 -1.230009 -1.903774 17 8 0 -1.771891 -2.236207 0.071452 18 8 0 -1.771601 2.236341 0.071417 19 1 0 -0.062505 1.229773 -1.903931 20 1 0 0.087721 1.167776 1.849012 21 1 0 1.820601 1.158300 2.020245 22 1 0 0.086743 -1.166572 1.848953 23 1 0 1.819528 -1.158265 2.020951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509917 0.000000 3 C 2.384713 1.319274 0.000000 4 C 2.582488 2.384713 1.509916 0.000000 5 C 2.573074 2.866309 2.486201 1.624073 0.000000 6 C 3.509146 4.176444 3.794981 2.522155 1.514952 7 O 3.361047 4.463953 4.463887 3.360820 2.358668 8 C 2.522255 3.795052 4.176448 3.508948 2.418622 9 C 1.624053 2.486228 2.866419 2.573061 1.542349 10 C 1.560853 2.517402 2.896078 2.539589 3.019479 11 C 2.539581 2.896248 2.517511 1.560854 2.592190 12 H 1.079784 2.173526 3.313452 3.661920 3.500286 13 H 2.257376 1.071916 2.115083 3.406404 3.810578 14 H 3.406408 2.115082 1.071916 2.257369 3.261021 15 H 3.661920 3.313456 2.173531 1.079784 2.222527 16 H 3.367701 3.323548 2.793118 2.233732 1.079061 17 O 4.593389 5.118862 4.505753 3.089927 2.444463 18 O 3.090025 4.505889 5.118899 4.593178 3.587983 19 H 2.233697 2.793262 3.323868 3.367828 2.226699 20 H 2.180425 3.451482 3.872042 3.283865 3.391146 21 H 2.165978 2.801665 3.302209 3.266946 4.007429 22 H 3.283524 3.871998 3.451529 2.180411 2.809942 23 H 3.267287 3.302887 2.802134 2.166018 3.533594 6 7 8 9 10 6 C 0.000000 7 O 1.388721 0.000000 8 C 2.304714 1.388721 0.000000 9 C 2.418641 2.358697 1.514970 0.000000 10 C 3.434352 3.195831 2.865588 2.592260 0.000000 11 C 2.865461 3.195355 3.433776 3.019219 1.554016 12 H 4.342931 3.925198 2.816709 2.222519 2.188618 13 H 5.177601 5.409445 4.582631 3.261056 3.381632 14 H 4.582488 5.409341 5.177635 3.810732 3.918054 15 H 2.816468 3.924833 4.342678 3.500277 3.486798 16 H 2.156097 3.169550 3.212185 2.226712 4.029237 17 O 1.189773 2.258950 3.423963 3.587998 4.313551 18 O 3.423957 2.258944 1.189773 2.444484 3.413714 19 H 3.212090 3.169485 2.156086 1.079064 3.523024 20 H 3.395972 2.751127 2.479829 2.810326 1.081868 21 H 4.492856 4.243721 3.853021 3.533626 1.081838 22 H 2.479305 2.749943 3.394685 3.390368 2.190434 23 H 3.852679 4.243089 4.492348 4.007395 2.184117 11 12 13 14 15 11 C 0.000000 12 H 3.486793 0.000000 13 H 3.918263 2.487499 0.000000 14 H 3.381753 4.258534 2.520000 0.000000 15 H 2.188623 4.741058 4.258533 2.487496 0.000000 16 H 3.522994 4.232552 4.112888 3.273906 2.500689 17 O 3.413721 5.478758 6.143207 5.144644 2.968129 18 O 4.312892 2.968426 5.144906 6.143294 5.478483 19 H 4.029084 2.500581 3.274053 4.113312 4.232705 20 H 2.190456 2.515301 4.279744 4.919290 4.170849 21 H 2.184110 2.492960 3.442393 4.205479 4.146797 22 H 1.081863 4.170477 4.919283 4.279887 2.515465 23 H 1.081837 4.147175 4.206286 3.442869 2.492831 16 17 18 19 20 16 H 0.000000 17 O 2.799301 0.000000 18 O 4.340288 4.472548 0.000000 19 H 2.459782 4.340180 2.799319 0.000000 20 H 4.455932 4.266729 2.785454 3.756460 0.000000 21 H 4.964663 5.312859 4.226585 4.353201 1.741346 22 H 3.756228 2.785346 4.265313 4.455209 2.334348 23 H 4.353218 4.226204 5.312272 4.964824 2.905027 21 22 23 21 H 0.000000 22 H 2.905277 0.000000 23 H 2.316565 1.741320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568521 0.9477635 0.7025728 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.6463164283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000419 0.000000 0.000306 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.711433613 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-02 4.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.48D-04 1.63D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.30D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-08 1.59D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-10 1.33D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-12 1.12D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.91D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013913722 -0.003378599 -0.010495997 2 6 -0.001408615 0.000025260 -0.000699349 3 6 -0.001413572 -0.000025016 -0.000703905 4 6 -0.013918257 0.003381477 -0.010502266 5 6 0.013213911 -0.000471475 0.017694631 6 6 0.004978439 -0.000204207 0.005817707 7 8 -0.004377614 0.000000570 -0.009124991 8 6 0.004980675 0.000204056 0.005817039 9 6 0.013211732 0.000467891 0.017689607 10 6 0.000270309 0.000066805 -0.006895376 11 6 0.000285709 -0.000067146 -0.006890664 12 1 -0.001148509 -0.000291897 -0.000855890 13 1 0.001185364 0.000184670 0.002796296 14 1 0.001184518 -0.000183858 0.002795538 15 1 -0.001148723 0.000292134 -0.000856203 16 1 0.000610815 0.000959466 0.001036305 17 8 -0.002841271 0.001291506 -0.002601188 18 8 -0.002835425 -0.001290871 -0.002597377 19 1 0.000610273 -0.000960307 0.001035902 20 1 0.000527289 0.000071224 0.000417817 21 1 0.000706571 0.000029223 -0.001648485 22 1 0.000529740 -0.000072565 0.000420594 23 1 0.000710364 -0.000028343 -0.001649745 ------------------------------------------------------------------- Cartesian Forces: Max 0.017694631 RMS 0.005375785 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 = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.005745952 at pt 72 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 = 0.28030 NET REACTION COORDINATE UP TO THIS POINT = 4.48830 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156916 1.288784 -0.049822 2 6 0 2.380560 0.659255 -0.678957 3 6 0 2.380443 -0.659850 -0.678660 4 6 0 1.156609 -1.288882 -0.049397 5 6 0 -0.078432 -0.771054 -0.911446 6 6 0 -1.342316 -1.152381 -0.168025 7 8 0 -1.912804 0.000082 0.352788 8 6 0 -1.342145 1.152459 -0.168028 9 6 0 -0.078347 0.770950 -0.911537 10 6 0 1.003304 0.777343 1.416638 11 6 0 1.002792 -0.776908 1.416860 12 1 0 1.178990 2.368121 -0.074372 13 1 0 3.141291 1.262533 -1.133161 14 1 0 3.141066 -1.263466 -1.132595 15 1 0 1.178425 -2.368232 -0.073583 16 1 0 -0.057068 -1.219458 -1.892934 17 8 0 -1.773934 -2.235257 0.069471 18 8 0 -1.773639 2.235391 0.069439 19 1 0 -0.057113 1.219213 -1.893096 20 1 0 0.093735 1.168861 1.852895 21 1 0 1.828895 1.158048 2.002652 22 1 0 0.092787 -1.167676 1.852869 23 1 0 1.827869 -1.158001 2.003342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513085 0.000000 3 C 2.385295 1.319105 0.000000 4 C 2.577666 2.385296 1.513083 0.000000 5 C 2.551747 2.854203 2.472371 1.592671 0.000000 6 C 3.495629 4.171677 3.789759 2.505461 1.515087 7 O 3.353510 4.464525 4.464455 3.353279 2.357511 8 C 2.505566 3.789833 4.171675 3.495424 2.418583 9 C 1.592664 2.472406 2.854307 2.551727 1.542004 10 C 1.560665 2.510438 2.890037 2.538119 2.997943 11 C 2.538109 2.890201 2.510544 1.560669 2.567117 12 H 1.079841 2.174745 3.313195 3.657156 3.483708 13 H 2.260986 1.071894 2.116841 3.409284 3.814610 14 H 3.409286 2.116840 1.071894 2.260980 3.264436 15 H 3.657157 3.313198 2.174749 1.079841 2.198336 16 H 3.340973 3.308373 2.780123 2.208271 1.079278 17 O 4.585082 5.118414 4.505602 3.081857 2.445571 18 O 3.081954 4.505738 5.118444 4.584864 3.588115 19 H 2.208250 2.780277 3.308688 3.341091 2.219291 20 H 2.182903 3.449571 3.870657 3.284649 3.381492 21 H 2.163631 2.782832 3.286091 3.263485 3.981369 22 H 3.284327 3.870623 3.449623 2.182894 2.797868 23 H 3.263805 3.286733 2.783277 2.163668 3.504241 6 7 8 9 10 6 C 0.000000 7 O 1.387398 0.000000 8 C 2.304840 1.387399 0.000000 9 C 2.418601 2.357539 1.515104 0.000000 10 C 3.425920 3.199937 2.855347 2.567180 0.000000 11 C 2.855236 3.199478 3.425355 2.997693 1.554252 12 H 4.331246 3.917814 2.800487 2.198339 2.187362 13 H 5.183245 5.417167 4.587460 3.264481 3.362718 14 H 4.587314 5.417057 5.183267 3.814752 3.903014 15 H 2.800241 3.917448 4.330988 3.483692 3.485121 16 H 2.152132 3.158211 3.201986 2.219306 4.008101 17 O 1.189672 2.257497 3.423371 3.588130 4.313197 18 O 3.423365 2.257490 1.189672 2.445591 3.413541 19 H 3.201886 3.158142 2.152120 1.079281 3.503438 20 H 3.396252 2.764519 2.479142 2.798219 1.082091 21 H 4.484027 4.250088 3.842834 3.504271 1.081641 22 H 2.478663 2.763385 3.395008 3.380755 2.191447 23 H 3.842518 4.249485 4.483533 3.981336 2.183961 11 12 13 14 15 11 C 0.000000 12 H 3.485115 0.000000 13 H 3.903217 2.488771 0.000000 14 H 3.362837 4.261221 2.525999 0.000000 15 H 2.187368 4.736353 4.261220 2.488769 0.000000 16 H 3.503411 4.207818 4.119106 3.287569 2.481162 17 O 3.413568 5.470973 6.151446 5.152335 2.958812 18 O 4.312547 2.959108 5.152595 6.151521 5.470693 19 H 4.007956 2.481068 3.287730 4.119516 4.207962 20 H 2.191467 2.516021 4.267657 4.910763 4.171198 21 H 2.183954 2.490117 3.400973 4.173164 4.143490 22 H 1.082087 4.170846 4.910770 4.267807 2.516180 23 H 1.081641 4.143848 4.173932 3.401428 2.489991 16 17 18 19 20 16 H 0.000000 17 O 2.798304 0.000000 18 O 4.328222 4.470648 0.000000 19 H 2.438671 4.328106 2.798325 0.000000 20 H 4.445002 4.272799 2.793794 3.749365 0.000000 21 H 4.938115 5.313387 4.228030 4.328698 1.741644 22 H 3.749157 2.793723 4.271421 4.444319 2.336537 23 H 4.328711 4.227686 5.312810 4.938273 2.905881 21 22 23 21 H 0.000000 22 H 2.906114 0.000000 23 H 2.316049 1.741622 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631385 0.9514746 0.7033180 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2827067044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000458 0.000000 0.000336 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.714640092 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.17D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-08 1.50D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-10 1.16D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.40D-13 9.88D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.49D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 474 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006874060 -0.001033267 -0.006003622 2 6 -0.000969808 0.000192349 0.000150307 3 6 -0.000973904 -0.000191857 0.000146335 4 6 -0.006876260 0.001034678 -0.006006043 5 6 0.006681989 0.000733617 0.011681771 6 6 0.003409645 0.000014718 0.004741072 7 8 -0.004756311 0.000000715 -0.007729699 8 6 0.003411483 -0.000014788 0.004740467 9 6 0.006681383 -0.000736242 0.011678937 10 6 0.001052151 0.000187462 -0.005751451 11 6 0.001066616 -0.000187985 -0.005747966 12 1 -0.000678944 -0.000103791 -0.000588827 13 1 0.000693859 -0.000025669 0.002113577 14 1 0.000693251 0.000026242 0.002112808 15 1 -0.000678970 0.000103903 -0.000588895 16 1 0.000230517 0.000719433 0.000723853 17 8 -0.002150938 0.001068789 -0.002240451 18 8 -0.002145189 -0.001067955 -0.002236772 19 1 0.000230179 -0.000720076 0.000723627 20 1 0.000459725 0.000067797 0.000175763 21 1 0.000514022 -0.000071944 -0.001135717 22 1 0.000462266 -0.000069195 0.000177995 23 1 0.000517299 0.000073066 -0.001137071 ------------------------------------------------------------------- Cartesian Forces: Max 0.011681771 RMS 0.003387796 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 = 0.000004786 at pt 28 Maximum DWI gradient std dev = 0.010035364 at pt 73 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 = 0.27982 NET REACTION COORDINATE UP TO THIS POINT = 4.76812 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149497 1.288482 -0.057587 2 6 0 2.379311 0.659259 -0.677681 3 6 0 2.379188 -0.659854 -0.677391 4 6 0 1.149189 -1.288578 -0.057165 5 6 0 -0.070942 -0.769584 -0.895124 6 6 0 -1.338075 -1.152093 -0.160780 7 8 0 -1.919998 0.000083 0.343415 8 6 0 -1.337900 1.152172 -0.160784 9 6 0 -0.070857 0.769476 -0.895219 10 6 0 1.006227 0.777714 1.407683 11 6 0 1.005741 -0.777279 1.407909 12 1 0 1.169868 2.367791 -0.083935 13 1 0 3.157201 1.264008 -1.099607 14 1 0 3.156963 -1.264933 -1.099055 15 1 0 1.169304 -2.367901 -0.083144 16 1 0 -0.056249 -1.207710 -1.881545 17 8 0 -1.776482 -2.234157 0.066843 18 8 0 -1.776179 2.234292 0.066816 19 1 0 -0.056299 1.207454 -1.881711 20 1 0 0.102130 1.170217 1.854800 21 1 0 1.838894 1.156155 1.984739 22 1 0 0.101234 -1.169065 1.854819 23 1 0 1.837940 -1.156082 1.985403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514226 0.000000 3 C 2.385856 1.319113 0.000000 4 C 2.577060 2.385857 1.514224 0.000000 5 C 2.535069 2.844752 2.462232 1.568519 0.000000 6 C 3.486412 4.167390 3.785132 2.493159 1.513671 7 O 3.352995 4.467797 4.467725 3.352763 2.354861 8 C 2.493265 3.785209 4.167381 3.486202 2.416109 9 C 1.568521 2.462275 2.844847 2.535041 1.539060 10 C 1.558341 2.499627 2.880825 2.536884 2.976129 11 C 2.536871 2.880976 2.499725 1.558347 2.542296 12 H 1.079822 2.175861 3.313801 3.656525 3.469979 13 H 2.262141 1.071847 2.117738 3.410938 3.820762 14 H 3.410939 2.117737 1.071847 2.262135 3.272053 15 H 3.656526 3.313803 2.175862 1.079823 2.179940 16 H 3.318376 3.296485 2.771549 2.188146 1.079442 17 O 4.581028 5.118280 4.505764 3.077181 2.445244 18 O 3.077273 4.505897 5.118300 4.580804 3.585587 19 H 2.188136 2.771715 3.296789 3.318485 2.209580 20 H 2.183618 3.443848 3.866024 3.285972 3.369698 21 H 2.159601 2.761781 3.267528 3.259107 3.955952 22 H 3.285679 3.866000 3.443902 2.183615 2.784137 23 H 3.259395 3.268113 2.762185 2.159633 3.477161 6 7 8 9 10 6 C 0.000000 7 O 1.385770 0.000000 8 C 2.304266 1.385772 0.000000 9 C 2.416127 2.354889 1.513687 0.000000 10 C 3.417599 3.209388 2.845213 2.542348 0.000000 11 C 2.845126 3.208955 3.417050 2.975889 1.554993 12 H 4.322646 3.916113 2.787926 2.179952 2.186332 13 H 5.189070 5.427502 4.593455 3.272109 3.339113 14 H 4.593306 5.427386 5.189079 3.820889 3.883530 15 H 2.787680 3.915749 4.322385 3.469957 3.484831 16 H 2.146439 3.143687 3.189465 2.209596 3.986198 17 O 1.189485 2.255863 3.422191 3.585600 4.314242 18 O 3.422184 2.255855 1.189485 2.445265 3.414868 19 H 3.189360 3.143613 2.146427 1.079446 3.483353 20 H 3.395567 2.782535 2.477214 2.784443 1.082296 21 H 4.474862 4.261422 3.833445 3.477187 1.081456 22 H 2.476800 2.781480 3.394392 3.369015 2.192918 23 H 3.833169 4.260862 4.474384 3.955915 2.182905 11 12 13 14 15 11 C 0.000000 12 H 3.484825 0.000000 13 H 3.883719 2.489863 0.000000 14 H 3.339226 4.263297 2.528941 0.000000 15 H 2.186337 4.735692 4.263296 2.489860 0.000000 16 H 3.483332 4.185566 4.128811 3.307612 2.466226 17 O 3.414925 5.466409 6.159464 5.161162 2.952632 18 O 4.313603 2.952920 5.161418 6.159523 5.466126 19 H 3.986063 2.466144 3.307789 4.129201 4.185703 20 H 2.192936 2.516533 4.250973 4.897675 4.172861 21 H 2.182898 2.488990 3.356003 4.136273 4.140466 22 H 1.082292 4.172540 4.897694 4.251122 2.516681 23 H 1.081455 4.140792 4.136976 3.356420 2.488869 16 17 18 19 20 16 H 0.000000 17 O 2.794461 0.000000 18 O 4.312963 4.468449 0.000000 19 H 2.415163 4.312838 2.794485 0.000000 20 H 4.431691 4.279689 2.803067 3.740054 0.000000 21 H 4.911982 5.314459 4.231969 4.306254 1.741675 22 H 3.739881 2.803051 4.278372 4.431062 2.339282 23 H 4.306263 4.231685 5.313894 4.912129 2.905471 21 22 23 21 H 0.000000 22 H 2.905682 0.000000 23 H 2.312237 1.741657 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2700190 0.9543840 0.7033448 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.8171723595 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000521 0.000000 0.000368 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.716498467 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.08D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.30D-08 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-10 1.03D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.99D-13 8.80D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001421613 0.000552590 -0.002429136 2 6 0.000112946 0.000255781 0.000691863 3 6 0.000110533 -0.000255360 0.000688773 4 6 -0.001421396 -0.000552737 -0.002428788 5 6 0.001671161 0.000778842 0.005770790 6 6 0.001119722 0.000134907 0.002982701 7 8 -0.005019711 0.000000856 -0.005548673 8 6 0.001121273 -0.000134836 0.002982280 9 6 0.001671534 -0.000780646 0.005769349 10 6 0.001853686 0.000235489 -0.003556335 11 6 0.001866712 -0.000235929 -0.003553981 12 1 -0.000204631 0.000027563 -0.000293922 13 1 0.000218801 -0.000206364 0.001221978 14 1 0.000218582 0.000206652 0.001221247 15 1 -0.000204475 -0.000027589 -0.000293787 16 1 -0.000103393 0.000387894 0.000396262 17 8 -0.001422671 0.000568533 -0.001457172 18 8 -0.001417138 -0.000567431 -0.001453847 19 1 -0.000103513 -0.000388298 0.000396186 20 1 0.000352425 0.000023179 -0.000000256 21 1 0.000321857 -0.000091156 -0.000552765 22 1 0.000354952 -0.000024416 0.000001270 23 1 0.000324359 0.000092474 -0.000554037 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770790 RMS 0.001759646 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 = 0.000002344 at pt 33 Maximum DWI gradient std dev = 0.020041806 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27778 NET REACTION COORDINATE UP TO THIS POINT = 5.04590 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148862 1.290779 -0.063052 2 6 0 2.381125 0.659305 -0.674685 3 6 0 2.380997 -0.659898 -0.674406 4 6 0 1.148558 -1.290877 -0.062628 5 6 0 -0.068652 -0.768041 -0.881008 6 6 0 -1.337841 -1.151501 -0.153578 7 8 0 -1.934848 0.000086 0.330687 8 6 0 -1.337661 1.151581 -0.153583 9 6 0 -0.068566 0.767926 -0.881109 10 6 0 1.014455 0.778417 1.399116 11 6 0 1.014016 -0.777983 1.399349 12 1 0 1.168111 2.370002 -0.091698 13 1 0 3.172811 1.263027 -1.070961 14 1 0 3.172563 -1.263942 -1.070431 15 1 0 1.167557 -2.370115 -0.090899 16 1 0 -0.062774 -1.198252 -1.871234 17 8 0 -1.780088 -2.233707 0.064399 18 8 0 -1.779769 2.233846 0.064381 19 1 0 -0.062827 1.197981 -1.871407 20 1 0 0.114300 1.170683 1.854726 21 1 0 1.851861 1.153881 1.970978 22 1 0 0.113497 -1.169586 1.854807 23 1 0 1.851017 -1.153754 1.971601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513713 0.000000 3 C 2.386850 1.319203 0.000000 4 C 2.581656 2.386848 1.513708 0.000000 5 C 2.527870 2.842761 2.460723 1.557146 0.000000 6 C 3.486634 4.169086 3.787175 2.491963 1.512296 7 O 3.366034 4.480286 4.480213 3.365809 2.353914 8 C 2.492061 3.787249 4.169069 3.486425 2.413396 9 C 1.557152 2.460771 2.842845 2.527840 1.535967 10 C 1.555158 2.486488 2.869787 2.537056 2.960341 11 C 2.537040 2.869912 2.486572 1.555165 2.524341 12 H 1.079775 2.176640 3.315258 3.661047 3.464088 13 H 2.261199 1.071579 2.117042 3.411270 3.829934 14 H 3.411272 2.117042 1.071579 2.261192 3.284398 15 H 3.661047 3.315258 2.176639 1.079776 2.172356 16 H 3.306487 3.294676 2.773849 2.178753 1.079658 17 O 4.584429 5.121665 4.509693 3.079291 2.443560 18 O 3.079366 4.509815 5.121673 4.584201 3.582318 19 H 2.178749 2.774025 3.294966 3.306592 2.201400 20 H 2.182342 3.434811 3.858167 3.287129 3.358030 21 H 2.156439 2.743038 3.250821 3.256843 3.939033 22 H 3.286877 3.858148 3.434859 2.182342 2.771119 23 H 3.257081 3.251312 2.743378 2.156464 3.459954 6 7 8 9 10 6 C 0.000000 7 O 1.384587 0.000000 8 C 2.303083 1.384591 0.000000 9 C 2.413413 2.353941 1.512312 0.000000 10 C 3.415954 3.231986 2.842988 2.524376 0.000000 11 C 2.842944 3.231599 3.415436 2.960119 1.556399 12 H 4.322571 3.927247 2.786984 2.172370 2.186157 13 H 5.197838 5.444981 4.604168 3.284462 3.315815 14 H 4.604021 5.444864 5.197835 3.830045 3.863589 15 H 2.786749 3.926895 4.322314 3.464064 3.486666 16 H 2.139702 3.128758 3.177637 2.201417 3.970243 17 O 1.189229 2.254926 3.421028 3.582331 4.320166 18 O 3.421021 2.254918 1.189228 2.443581 3.421620 19 H 3.177525 3.128679 2.139690 1.079662 3.468846 20 H 3.396254 2.809271 2.478278 2.771362 1.082467 21 H 4.472441 4.284969 3.832338 3.459971 1.081317 22 H 2.477967 2.808343 3.395189 3.357430 2.194105 23 H 3.832128 4.284474 4.471985 3.938986 2.181939 11 12 13 14 15 11 C 0.000000 12 H 3.486657 0.000000 13 H 3.863748 2.490617 0.000000 14 H 3.315915 4.263953 2.526969 0.000000 15 H 2.186161 4.740117 4.263952 2.490613 0.000000 16 H 3.468835 4.173040 4.143349 3.333618 2.461011 17 O 3.421731 5.469039 6.168257 5.172720 2.954883 18 O 4.319547 2.955148 5.172962 6.168299 5.468757 19 H 3.970122 2.460936 3.333811 4.143715 4.173172 20 H 2.194119 2.517429 4.233517 4.882307 4.175172 21 H 2.181935 2.490200 3.318165 4.103693 4.139826 22 H 1.082465 4.174899 4.882328 4.233652 2.517555 23 H 1.081317 4.140099 4.104285 3.318521 2.490091 16 17 18 19 20 16 H 0.000000 17 O 2.787115 0.000000 18 O 4.298135 4.467553 0.000000 19 H 2.396232 4.298001 2.787146 0.000000 20 H 4.418822 4.287640 2.814808 3.730441 0.000000 21 H 4.894992 5.319948 4.241482 4.293238 1.741527 22 H 3.730318 2.814885 4.286424 4.418273 2.340270 23 H 4.293245 4.241302 5.319392 4.895116 2.903939 21 22 23 21 H 0.000000 22 H 2.904119 0.000000 23 H 2.307636 1.741513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756471 0.9536700 0.7012874 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.3900676620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000649 0.000000 0.000341 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717395476 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-06 2.72D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-08 1.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-10 9.86D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.76D-13 8.87D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526436 0.000498783 -0.000652420 2 6 0.000936234 0.000149604 0.000397653 3 6 0.000935819 -0.000149272 0.000395618 4 6 0.000528025 -0.000499544 -0.000651756 5 6 -0.000011839 0.000186658 0.002049926 6 6 -0.000641617 0.000026979 0.001076189 7 8 -0.004420602 0.000000891 -0.003560383 8 6 -0.000640538 -0.000026905 0.001075602 9 6 -0.000011788 -0.000188258 0.002048420 10 6 0.002033326 0.000154156 -0.001060532 11 6 0.002043464 -0.000154459 -0.001059131 12 1 0.000030096 0.000032106 -0.000089094 13 1 0.000013705 -0.000158002 0.000422792 14 1 0.000013827 0.000158107 0.000422295 15 1 0.000030337 -0.000032185 -0.000088961 16 1 -0.000127198 0.000119453 0.000175806 17 8 -0.001006139 -0.000016753 -0.000375046 18 8 -0.001001054 0.000018088 -0.000372429 19 1 -0.000127203 -0.000119748 0.000175714 20 1 0.000236486 -0.000014094 -0.000004830 21 1 0.000210018 -0.000024260 -0.000160244 22 1 0.000238585 0.000013262 -0.000003956 23 1 0.000211620 0.000025392 -0.000161232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420602 RMS 0.000944437 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 = 0.000000150 at pt 18 Maximum DWI gradient std dev = 0.030653239 at pt 35 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 = 0.27219 NET REACTION COORDINATE UP TO THIS POINT = 5.31809 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152614 1.292371 -0.064839 2 6 0 2.385898 0.659340 -0.673491 3 6 0 2.385772 -0.659930 -0.673223 4 6 0 1.152322 -1.292473 -0.064411 5 6 0 -0.068826 -0.767586 -0.871340 6 6 0 -1.342681 -1.151516 -0.150253 7 8 0 -1.954677 0.000090 0.314763 8 6 0 -1.342496 1.151596 -0.150263 9 6 0 -0.068741 0.767461 -0.871451 10 6 0 1.027100 0.778978 1.396296 11 6 0 1.026718 -0.778545 1.396535 12 1 0 1.172061 2.371547 -0.094756 13 1 0 3.183137 1.262255 -1.058926 14 1 0 3.182891 -1.263156 -1.058417 15 1 0 1.171527 -2.371664 -0.093949 16 1 0 -0.068342 -1.193648 -1.863632 17 8 0 -1.784806 -2.234371 0.064386 18 8 0 -1.784462 2.234516 0.064378 19 1 0 -0.068393 1.193356 -1.863817 20 1 0 0.129083 1.170313 1.857313 21 1 0 1.867461 1.153577 1.964315 22 1 0 0.128392 -1.169282 1.857457 23 1 0 1.866743 -1.153385 1.964891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513994 0.000000 3 C 2.387947 1.319270 0.000000 4 C 2.584844 2.387941 1.513988 0.000000 5 C 2.527010 2.846214 2.464932 1.554942 0.000000 6 C 3.493762 4.177952 3.796909 2.500456 1.513300 7 O 3.386642 4.500206 4.500138 3.386435 2.356396 8 C 2.500537 3.796974 4.177930 3.493561 2.413597 9 C 1.554947 2.464981 2.846291 2.526981 1.535046 10 C 1.553783 2.478844 2.863452 2.537766 2.955518 11 C 2.537746 2.863545 2.478910 1.553790 2.518649 12 H 1.079766 2.177151 3.316259 3.664199 3.463674 13 H 2.261004 1.071287 2.116448 3.411730 3.838060 14 H 3.411736 2.116449 1.071287 2.260999 3.294579 15 H 3.664199 3.316256 2.177150 1.079766 2.171608 16 H 3.302526 3.297468 2.779317 2.176461 1.079895 17 O 4.591627 5.129600 4.518478 3.087148 2.443691 18 O 3.087191 4.518577 5.129593 4.591398 3.582121 19 H 2.176462 2.779496 3.297743 3.302628 2.197795 20 H 2.181097 3.429181 3.853057 3.287151 3.352636 21 H 2.155861 2.733325 3.242539 3.257348 3.934592 22 H 3.286942 3.853036 3.429219 2.181098 2.765247 23 H 3.257530 3.242923 2.733593 2.155878 3.455355 6 7 8 9 10 6 C 0.000000 7 O 1.384548 0.000000 8 C 2.303112 1.384552 0.000000 9 C 2.413611 2.356420 1.513316 0.000000 10 C 3.425563 3.266095 2.854063 2.518665 0.000000 11 C 2.854069 3.265765 3.425084 2.955320 1.557523 12 H 4.328854 3.945631 2.795417 2.171620 2.186442 13 H 5.209127 5.466006 4.617279 3.294644 3.303054 14 H 4.617146 5.465897 5.209117 3.838160 3.852709 15 H 2.795206 3.945303 4.328608 3.463651 3.488300 16 H 2.135739 3.119082 3.171636 2.197811 3.964641 17 O 1.189168 2.254853 3.421475 3.582131 4.331405 18 O 3.421468 2.254845 1.189168 2.443711 3.434745 19 H 3.171519 3.119001 2.135732 1.079898 3.464124 20 H 3.404012 2.844458 2.489228 2.765425 1.082642 21 H 4.482172 4.319757 3.843861 3.455363 1.081285 22 H 2.489030 2.843680 3.403077 3.352129 2.194553 23 H 3.843727 4.319338 4.481744 3.934537 2.182275 11 12 13 14 15 11 C 0.000000 12 H 3.488288 0.000000 13 H 3.852829 2.490899 0.000000 14 H 3.303138 4.264170 2.525410 0.000000 15 H 2.186445 4.743211 4.264167 2.490899 0.000000 16 H 3.464123 4.168709 4.153448 3.350182 2.461051 17 O 3.434926 5.475661 6.178080 5.184781 2.963751 18 O 4.330809 2.963971 5.184992 6.178104 5.475385 19 H 3.964537 2.460983 3.350380 4.153790 4.168837 20 H 2.194564 2.518202 4.223760 4.873295 4.176089 21 H 2.182274 2.491346 3.298908 4.087525 4.141027 22 H 1.082642 4.175865 4.873307 4.223873 2.518301 23 H 1.081285 4.141241 4.087992 3.299195 2.491256 16 17 18 19 20 16 H 0.000000 17 O 2.783272 0.000000 18 O 4.291223 4.468887 0.000000 19 H 2.387004 4.291078 2.783315 0.000000 20 H 4.412791 4.297608 2.829982 3.726438 0.000000 21 H 4.889783 5.331695 4.256141 4.289955 1.741749 22 H 3.726366 2.830167 4.296508 4.412331 2.339595 23 H 4.289961 4.256085 5.331146 4.889883 2.903551 21 22 23 21 H 0.000000 22 H 2.903696 0.000000 23 H 2.306962 1.741740 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779378 0.9487014 0.6975545 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.6921181077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000779 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717887630 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.76D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-02 4.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-06 2.74D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.30D-08 1.62D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 9.48D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.66D-13 9.10D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503974 0.000098322 0.000006207 2 6 0.000557314 0.000022589 -0.000084469 3 6 0.000557725 -0.000021793 -0.000085663 4 6 0.000505806 -0.000098870 0.000006527 5 6 -0.000021402 0.000029342 0.001004234 6 6 -0.000739488 -0.000023887 0.000219080 7 8 -0.003004219 0.000000746 -0.002904292 8 6 -0.000738806 0.000023908 0.000218254 9 6 -0.000021584 -0.000030801 0.001002814 10 6 0.001573875 0.000052671 -0.000007511 11 6 0.001580390 -0.000053254 -0.000006717 12 1 0.000044915 0.000005884 -0.000008641 13 1 0.000032734 -0.000025041 0.000065297 14 1 0.000032852 0.000025181 0.000065078 15 1 0.000045179 -0.000005928 -0.000008601 16 1 -0.000031588 0.000037952 0.000083489 17 8 -0.000751509 -0.000104357 0.000183922 18 8 -0.000747240 0.000105414 0.000185428 19 1 -0.000031565 -0.000038212 0.000083353 20 1 0.000168205 -0.000009249 0.000041490 21 1 0.000156954 0.000000672 -0.000050325 22 1 0.000169572 0.000008714 0.000041981 23 1 0.000157906 -0.000000001 -0.000050935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004219 RMS 0.000639034 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 = 0.000000046 at pt 70 Maximum DWI gradient std dev = 0.012952646 at pt 34 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 = 0.27614 NET REACTION COORDINATE UP TO THIS POINT = 5.59424 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156683 1.292847 -0.063560 2 6 0 2.389037 0.659364 -0.675388 3 6 0 2.388916 -0.659945 -0.675129 4 6 0 1.156409 -1.292953 -0.063132 5 6 0 -0.068511 -0.767572 -0.863117 6 6 0 -1.348129 -1.151923 -0.149794 7 8 0 -1.974010 0.000094 0.295196 8 6 0 -1.347939 1.152004 -0.149813 9 6 0 -0.068428 0.767433 -0.863239 10 6 0 1.040427 0.779220 1.397687 11 6 0 1.040095 -0.778792 1.397930 12 1 0 1.176531 2.372012 -0.093918 13 1 0 3.186917 1.262231 -1.059433 14 1 0 3.186681 -1.263111 -1.058942 15 1 0 1.176027 -2.372133 -0.093109 16 1 0 -0.069251 -1.190763 -1.856888 17 8 0 -1.789202 -2.234965 0.066450 18 8 0 -1.788830 2.235116 0.066449 19 1 0 -0.069298 1.190444 -1.857090 20 1 0 0.144425 1.170136 1.863393 21 1 0 1.883781 1.153940 1.961220 22 1 0 0.143831 -1.169167 1.863586 23 1 0 1.883169 -1.153697 1.961759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514704 0.000000 3 C 2.388683 1.319309 0.000000 4 C 2.585800 2.388675 1.514699 0.000000 5 C 2.526998 2.847970 2.466956 1.554487 0.000000 6 C 3.501203 4.186099 3.805723 2.510003 1.514588 7 O 3.406047 4.518058 4.517998 3.405862 2.358374 8 C 2.510062 3.805774 4.186072 3.501013 2.414645 9 C 1.554491 2.467002 2.848040 2.526973 1.535006 10 C 1.553246 2.476036 2.861151 2.537981 2.955257 11 C 2.537959 2.861221 2.476089 1.553252 2.518227 12 H 1.079774 2.177485 3.316691 3.665149 3.463926 13 H 2.261537 1.071239 2.116425 3.412411 3.841413 14 H 3.412418 2.116427 1.071239 2.261533 3.298513 15 H 3.665150 3.316688 2.177484 1.079775 2.171728 16 H 3.299584 3.295769 2.778652 2.174913 1.080126 17 O 4.597891 5.136647 4.526290 3.095287 2.445018 18 O 3.095291 4.526355 5.136621 4.597663 3.583257 19 H 2.174918 2.778827 3.296026 3.299683 2.195863 20 H 2.180109 3.427037 3.851107 3.286703 3.351702 21 H 2.155853 2.729760 3.239703 3.257968 3.934531 22 H 3.286530 3.851087 3.427067 2.180111 2.764286 23 H 3.258110 3.240006 2.729973 2.155866 3.455152 6 7 8 9 10 6 C 0.000000 7 O 1.384517 0.000000 8 C 2.303927 1.384519 0.000000 9 C 2.414657 2.358395 1.514603 0.000000 10 C 3.439362 3.302931 2.870195 2.518231 0.000000 11 C 2.870243 3.302653 3.438923 2.955084 1.558012 12 H 4.335337 3.962740 2.804370 2.171739 2.186412 13 H 5.217493 5.482990 4.626498 3.298574 3.298206 14 H 4.626383 5.482893 5.217479 3.841503 3.848708 15 H 2.804192 3.962446 4.335109 3.463907 3.488823 16 H 2.133356 3.110903 3.168234 2.195876 3.962888 17 O 1.189238 2.254322 3.422432 3.583264 4.343306 18 O 3.422428 2.254316 1.189238 2.445035 3.449134 19 H 3.168115 3.110819 2.133353 1.080129 3.463260 20 H 3.416518 2.883748 2.506088 2.764416 1.082828 21 H 4.496513 4.357700 3.860114 3.455153 1.081310 22 H 2.505982 2.883101 3.415698 3.351276 2.194802 23 H 3.860045 4.357350 4.496116 3.934475 2.182787 11 12 13 14 15 11 C 0.000000 12 H 3.488809 0.000000 13 H 3.848799 2.491081 0.000000 14 H 3.298274 4.264516 2.525343 0.000000 15 H 2.186415 4.744145 4.264512 2.491082 0.000000 16 H 3.463266 4.165741 4.154004 3.353066 2.461152 17 O 3.449377 5.481380 6.185447 5.193306 2.972686 18 O 4.342730 2.972848 5.193474 6.185452 5.481112 19 H 3.962802 2.461091 3.353259 4.154321 4.165864 20 H 2.194812 2.518097 4.219971 4.869913 4.176095 21 H 2.182786 2.491484 3.291540 4.081796 4.141784 22 H 1.082829 4.175912 4.869919 4.220063 2.518177 23 H 1.081310 4.141952 4.082165 3.291770 2.491409 16 17 18 19 20 16 H 0.000000 17 O 2.783490 0.000000 18 O 4.288686 4.470081 0.000000 19 H 2.381207 4.288531 2.783547 0.000000 20 H 4.411348 4.308437 2.846167 3.726672 0.000000 21 H 4.887731 5.344683 4.271671 4.288980 1.742181 22 H 3.726634 2.846444 4.307439 4.410966 2.339303 23 H 4.288984 4.271727 5.344140 4.887815 2.903981 21 22 23 21 H 0.000000 22 H 2.904098 0.000000 23 H 2.307637 1.742175 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785932 0.9431893 0.6941136 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.7571244900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000775 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718228217 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-06 2.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.30D-08 1.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 9.37D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.63D-13 9.31D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324410 0.000027334 0.000198711 2 6 0.000155729 0.000001534 -0.000247922 3 6 0.000156229 -0.000000443 -0.000248588 4 6 0.000325934 -0.000027659 0.000198787 5 6 0.000034185 0.000013276 0.000679085 6 6 -0.000494958 -0.000012812 0.000009748 7 8 -0.001945800 0.000000554 -0.002429914 8 6 -0.000494454 0.000012827 0.000009011 9 6 0.000034048 -0.000014403 0.000678082 10 6 0.001081126 0.000020577 0.000218084 11 6 0.001084818 -0.000021400 0.000218492 12 1 0.000029422 0.000001692 0.000013990 13 1 0.000007222 0.000000392 -0.000031475 14 1 0.000007307 -0.000000228 -0.000031577 15 1 0.000029658 -0.000001708 0.000013963 16 1 0.000000332 0.000018611 0.000051088 17 8 -0.000397104 -0.000041135 0.000300111 18 8 -0.000393946 0.000041765 0.000300540 19 1 0.000000362 -0.000018811 0.000050993 20 1 0.000121754 -0.000006544 0.000046747 21 1 0.000105326 0.000000713 -0.000022276 22 1 0.000122598 0.000006228 0.000046962 23 1 0.000105800 -0.000000360 -0.000022642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429914 RMS 0.000459592 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 = 0.000000077 at pt 71 Maximum DWI gradient std dev = 0.009811032 at pt 36 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 = 0.27915 NET REACTION COORDINATE UP TO THIS POINT = 5.87339 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160171 1.293131 -0.060776 2 6 0 2.389981 0.659390 -0.678917 3 6 0 2.389867 -0.659956 -0.678666 4 6 0 1.159915 -1.293241 -0.060349 5 6 0 -0.067748 -0.767640 -0.855266 6 6 0 -1.352900 -1.152330 -0.150497 7 8 0 -1.992395 0.000099 0.273165 8 6 0 -1.352704 1.152410 -0.150525 9 6 0 -0.067666 0.767487 -0.855399 10 6 0 1.052932 0.779331 1.400739 11 6 0 1.052639 -0.778914 1.400984 12 1 0 1.180342 2.372295 -0.091226 13 1 0 3.186335 1.262245 -1.066182 14 1 0 3.186112 -1.263099 -1.065704 15 1 0 1.179874 -2.372420 -0.090423 16 1 0 -0.067957 -1.188305 -1.850350 17 8 0 -1.791936 -2.235449 0.069850 18 8 0 -1.791537 2.235607 0.069850 19 1 0 -0.067999 1.187961 -1.850567 20 1 0 0.159007 1.170128 1.870899 21 1 0 1.899267 1.154318 1.959673 22 1 0 0.158487 -1.169215 1.871126 23 1 0 1.898734 -1.154044 1.960184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515308 0.000000 3 C 2.389244 1.319347 0.000000 4 C 2.586372 2.389238 1.515304 0.000000 5 C 2.527010 2.847446 2.466303 1.554125 0.000000 6 C 3.507685 4.191744 3.811784 2.518376 1.515356 7 O 3.423759 4.532808 4.532756 3.423597 2.359460 8 C 2.518412 3.811819 4.191711 3.507506 2.415444 9 C 1.554127 2.466346 2.847507 2.526986 1.535128 10 C 1.552907 2.475289 2.860571 2.538066 2.956113 11 C 2.538045 2.860627 2.475332 1.552912 2.519138 12 H 1.079782 2.177763 3.317014 3.665723 3.464200 13 H 2.262108 1.071255 2.116456 3.413002 3.841090 14 H 3.413009 2.116458 1.071254 2.262106 3.298085 15 H 3.665723 3.317010 2.177761 1.079782 2.171834 16 H 3.296725 3.290546 2.773607 2.173197 1.080347 17 O 4.602486 5.140932 4.530997 3.101311 2.446044 18 O 3.101274 4.531027 5.140885 4.602258 3.584241 19 H 2.173203 2.773773 3.290783 3.296818 2.194310 20 H 2.179181 3.426319 3.850484 3.286293 3.352364 21 H 2.155863 2.729086 3.239307 3.258477 3.935347 22 H 3.286147 3.850465 3.426344 2.179182 2.765079 23 H 3.258592 3.239556 2.729260 2.155873 3.455882 6 7 8 9 10 6 C 0.000000 7 O 1.384390 0.000000 8 C 2.304740 1.384391 0.000000 9 C 2.415453 2.359476 1.515367 0.000000 10 C 3.453356 3.339557 2.886641 2.519135 0.000000 11 C 2.886719 3.339322 3.452951 2.955961 1.558244 12 H 4.340946 3.978235 2.812109 2.171841 2.186259 13 H 5.222385 5.496008 4.631778 3.298141 3.297016 14 H 4.631684 5.495923 5.222365 3.841169 3.847768 15 H 2.811969 3.977980 4.340736 3.464182 3.489012 16 H 2.131167 3.102432 3.165269 2.194322 3.962015 17 O 1.189308 2.253708 3.423315 3.584247 4.353555 18 O 3.423313 2.253703 1.189308 2.446056 3.461648 19 H 3.165149 3.102347 2.131167 1.080350 3.463301 20 H 3.430119 2.924081 2.524231 2.765177 1.082993 21 H 4.511100 4.395630 3.876629 3.455878 1.081344 22 H 2.524189 2.923537 3.429390 3.352000 2.195023 23 H 3.876609 4.395335 4.510729 3.935292 2.183185 11 12 13 14 15 11 C 0.000000 12 H 3.488999 0.000000 13 H 3.847842 2.491336 0.000000 14 H 3.297073 4.264834 2.525344 0.000000 15 H 2.186262 4.744714 4.264831 2.491337 0.000000 16 H 3.463309 4.163008 4.148558 3.348168 2.461007 17 O 3.461939 5.485589 6.189314 5.197683 2.979278 18 O 4.352998 2.979378 5.197808 6.189298 5.485333 19 H 3.961944 2.460952 3.348352 4.148848 4.163124 20 H 2.195031 2.517591 4.218962 4.869045 4.175954 21 H 2.183185 2.491286 3.289983 4.080782 4.142257 22 H 1.082994 4.175800 4.869049 4.219039 2.517658 23 H 1.081344 4.142395 4.081085 3.290172 2.491223 16 17 18 19 20 16 H 0.000000 17 O 2.784921 0.000000 18 O 4.287315 4.471056 0.000000 19 H 2.376265 4.287155 2.784986 0.000000 20 H 4.411509 4.318323 2.860707 3.728426 0.000000 21 H 4.886116 5.356018 4.285166 4.288262 1.742594 22 H 3.728408 2.861049 4.317407 4.411187 2.339343 23 H 4.288266 4.285306 5.355483 4.886189 2.904548 21 22 23 21 H 0.000000 22 H 2.904644 0.000000 23 H 2.308362 1.742590 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785971 0.9384855 0.6913538 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.9356991369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000687 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718470587 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.65D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-06 2.70D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-08 1.78D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 9.59D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.60D-13 9.56D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188722 0.000013491 0.000182807 2 6 0.000010002 0.000004679 -0.000219419 3 6 0.000010363 -0.000003739 -0.000219841 4 6 0.000189750 -0.000013688 0.000182670 5 6 0.000025061 0.000016073 0.000450113 6 6 -0.000326582 -0.000004026 -0.000020891 7 8 -0.001227122 0.000000371 -0.001857987 8 6 -0.000326257 0.000004097 -0.000021459 9 6 0.000025010 -0.000016763 0.000449533 10 6 0.000679084 0.000011957 0.000197958 11 6 0.000681018 -0.000012771 0.000198079 12 1 0.000016838 0.000001024 0.000014372 13 1 -0.000012518 -0.000001359 -0.000036778 14 1 -0.000012463 0.000001497 -0.000036841 15 1 0.000017004 -0.000001030 0.000014313 16 1 0.000003321 0.000011463 0.000034113 17 8 -0.000120022 -0.000008274 0.000307010 18 8 -0.000118097 0.000008601 0.000306726 19 1 0.000003355 -0.000011587 0.000034070 20 1 0.000082543 -0.000005793 0.000034205 21 1 0.000063875 -0.000000667 -0.000013401 22 1 0.000083029 0.000005615 0.000034270 23 1 0.000064085 0.000000830 -0.000013624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857987 RMS 0.000320003 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 = 0.000000099 at pt 45 Maximum DWI gradient std dev = 0.014433467 at pt 145 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 = 0.28008 NET REACTION COORDINATE UP TO THIS POINT = 6.15347 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162991 1.293376 -0.057719 2 6 0 2.389812 0.659418 -0.682746 3 6 0 2.389704 -0.659967 -0.682502 4 6 0 1.162751 -1.293488 -0.057298 5 6 0 -0.066970 -0.767683 -0.848071 6 6 0 -1.357091 -1.152668 -0.151695 7 8 0 -2.010300 0.000104 0.249312 8 6 0 -1.356892 1.152749 -0.151735 9 6 0 -0.066889 0.767519 -0.848212 10 6 0 1.064099 0.779398 1.404058 11 6 0 1.063837 -0.778996 1.404300 12 1 0 1.183390 2.372539 -0.088142 13 1 0 3.184026 1.262231 -1.074480 14 1 0 3.183816 -1.263057 -1.074018 15 1 0 1.182954 -2.372666 -0.087352 16 1 0 -0.066148 -1.186048 -1.844353 17 8 0 -1.792700 -2.235939 0.074934 18 8 0 -1.792280 2.236103 0.074925 19 1 0 -0.066181 1.185684 -1.844580 20 1 0 0.172227 1.170240 1.878368 21 1 0 1.913249 1.154631 1.958602 22 1 0 0.171764 -1.169379 1.878614 23 1 0 1.912777 -1.154342 1.959090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515801 0.000000 3 C 2.389713 1.319385 0.000000 4 C 2.586864 2.389708 1.515798 0.000000 5 C 2.526940 2.846002 2.464602 1.553708 0.000000 6 C 3.513229 4.195826 3.816148 2.525538 1.515772 7 O 3.440436 4.545813 4.545768 3.440297 2.360144 8 C 2.525554 3.816168 4.195787 3.513061 2.415955 9 C 1.553709 2.464639 2.846054 2.526917 1.535202 10 C 1.552657 2.475209 2.860548 2.538139 2.957171 11 C 2.538120 2.860595 2.475245 1.552661 2.520323 12 H 1.079785 2.178025 3.317311 3.666215 3.464374 13 H 2.262599 1.071268 2.116468 3.413490 3.839373 14 H 3.413494 2.116469 1.071268 2.262598 3.296067 15 H 3.666216 3.317308 2.178024 1.079786 2.171860 16 H 3.293993 3.284329 2.767285 2.171475 1.080559 17 O 4.605407 5.143013 4.533200 3.104898 2.446602 18 O 3.104828 4.533199 5.142947 4.605182 3.584877 19 H 2.171483 2.767439 3.284543 3.294078 2.192869 20 H 2.178349 3.426066 3.850314 3.286015 3.353540 21 H 2.155849 2.729298 3.239631 3.258894 3.936239 22 H 3.285890 3.850299 3.426088 2.178351 2.766436 23 H 3.258990 3.239843 2.729446 2.155857 3.456741 6 7 8 9 10 6 C 0.000000 7 O 1.384331 0.000000 8 C 2.305417 1.384331 0.000000 9 C 2.415963 2.360155 1.515780 0.000000 10 C 3.466324 3.375302 2.901909 2.520316 0.000000 11 C 2.902007 3.375102 3.465950 2.957036 1.558393 12 H 4.345707 3.992741 2.818681 2.171864 2.186090 13 H 5.225420 5.506942 4.635016 3.296116 3.297024 14 H 4.634943 5.506870 5.225394 3.839441 3.847815 15 H 2.818575 3.992525 4.345517 3.464358 3.489117 16 H 2.129022 3.093560 3.162427 2.192880 3.961390 17 O 1.189366 2.253363 3.424108 3.584883 4.361207 18 O 3.424108 2.253360 1.189367 2.446609 3.470948 19 H 3.162310 3.093475 2.129024 1.080561 3.463560 20 H 3.443236 2.964197 2.541619 2.766514 1.083126 21 H 4.524612 4.432702 3.891960 3.456734 1.081377 22 H 2.541620 2.963734 3.442584 3.353224 2.195267 23 H 3.891973 4.432451 4.524266 3.936188 2.183498 11 12 13 14 15 11 C 0.000000 12 H 3.489104 0.000000 13 H 3.847878 2.491624 0.000000 14 H 3.297073 4.265115 2.525288 0.000000 15 H 2.186093 4.745206 4.265113 2.491624 0.000000 16 H 3.463568 4.160429 4.141305 3.340900 2.460766 17 O 3.471268 5.488331 6.190812 5.199260 2.983212 18 O 4.360672 2.983257 5.199344 6.190777 5.488087 19 H 3.961330 2.460717 3.341071 4.141567 4.160535 20 H 2.195274 2.516969 4.218851 4.869002 4.175861 21 H 2.183498 2.491015 3.290295 4.081218 4.142594 22 H 1.083128 4.175728 4.869005 4.218918 2.517028 23 H 1.081377 4.142711 4.081476 3.290456 2.490960 16 17 18 19 20 16 H 0.000000 17 O 2.786918 0.000000 18 O 4.286522 4.472042 0.000000 19 H 2.371733 4.286363 2.786988 0.000000 20 H 4.412206 4.326127 2.871890 3.730606 0.000000 21 H 4.884594 5.364535 4.295203 4.287576 1.742940 22 H 3.730598 2.872270 4.325282 4.411929 2.339620 23 H 4.287579 4.295400 5.364013 4.884660 2.905118 21 22 23 21 H 0.000000 22 H 2.905201 0.000000 23 H 2.308973 1.742937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783736 0.9346197 0.6891256 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.2446667177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000590 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718629738 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.55D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-02 4.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.37D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-06 2.67D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-08 1.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 9.81D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.58D-13 9.87D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.93D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092567 0.000006299 0.000106269 2 6 -0.000015902 0.000006316 -0.000126348 3 6 -0.000015723 -0.000005744 -0.000126654 4 6 0.000093105 -0.000006440 0.000106005 5 6 0.000000658 0.000018873 0.000245916 6 6 -0.000214524 -0.000006321 -0.000006978 7 8 -0.000641178 0.000000203 -0.001251913 8 6 -0.000214379 0.000006476 -0.000007388 9 6 0.000000668 -0.000019130 0.000245662 10 6 0.000354337 0.000008639 0.000114116 11 6 0.000355271 -0.000009358 0.000114070 12 1 0.000008134 0.000000541 0.000008276 13 1 -0.000014581 -0.000003295 -0.000019506 14 1 -0.000014559 0.000003386 -0.000019551 15 1 0.000008220 -0.000000546 0.000008208 16 1 -0.000000305 0.000006484 0.000019401 17 8 0.000028948 0.000038725 0.000278276 18 8 0.000029706 -0.000038529 0.000277609 19 1 -0.000000272 -0.000006539 0.000019395 20 1 0.000048707 -0.000005467 0.000017674 21 1 0.000031027 -0.000001492 -0.000010030 22 1 0.000048977 0.000005366 0.000017669 23 1 0.000031101 0.000001553 -0.000010178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251913 RMS 0.000198239 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 = 0.000000083 at pt 63 Maximum DWI gradient std dev = 0.024165230 at pt 195 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 = 0.28011 NET REACTION COORDINATE UP TO THIS POINT = 6.43358 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165061 1.293589 -0.055193 2 6 0 2.389311 0.659443 -0.686009 3 6 0 2.389208 -0.659975 -0.685778 4 6 0 1.164834 -1.293706 -0.054786 5 6 0 -0.066362 -0.767706 -0.842247 6 6 0 -1.360660 -1.152909 -0.153229 7 8 0 -2.027647 0.000110 0.223703 8 6 0 -1.360460 1.152995 -0.153285 9 6 0 -0.066280 0.767537 -0.842393 10 6 0 1.073112 0.779448 1.406790 11 6 0 1.072876 -0.779072 1.407026 12 1 0 1.185610 2.372750 -0.085540 13 1 0 3.181670 1.262206 -1.081569 14 1 0 3.181469 -1.263003 -1.081129 15 1 0 1.185201 -2.372881 -0.084779 16 1 0 -0.064520 -1.184055 -1.839590 17 8 0 -1.791266 -2.236255 0.082713 18 8 0 -1.790838 2.236426 0.082680 19 1 0 -0.064536 1.183682 -1.839823 20 1 0 0.183065 1.170470 1.884577 21 1 0 1.924654 1.154853 1.957590 22 1 0 0.182652 -1.169670 1.884832 23 1 0 1.924234 -1.154567 1.958048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516199 0.000000 3 C 2.390102 1.319418 0.000000 4 C 2.587295 2.390100 1.516198 0.000000 5 C 2.526815 2.844556 2.462908 1.553260 0.000000 6 C 3.517702 4.198899 3.819437 2.531330 1.516025 7 O 3.456046 4.557611 4.557574 3.455930 2.360599 8 C 2.531332 3.819446 4.198859 3.517549 2.416288 9 C 1.553260 2.462939 2.844598 2.526794 1.535242 10 C 1.552478 2.475195 2.860576 2.538225 2.958083 11 C 2.538209 2.860616 2.475226 1.552482 2.521353 12 H 1.079783 2.178276 3.317584 3.666645 3.464463 13 H 2.262994 1.071271 2.116466 3.413883 3.837646 14 H 3.413885 2.116466 1.071271 2.262994 3.294054 15 H 3.666645 3.317582 2.178275 1.079784 2.171810 16 H 3.291605 3.278799 2.761652 2.169991 1.080760 17 O 4.606375 5.143270 4.533387 3.105774 2.446933 18 O 3.105686 4.533366 5.143195 4.606162 3.585264 19 H 2.169998 2.761790 3.278987 3.291681 2.191592 20 H 2.177655 3.425870 3.850237 3.285904 3.354745 21 H 2.155811 2.729460 3.239878 3.259206 3.936936 22 H 3.285798 3.850224 3.425889 2.177656 2.767769 23 H 3.259287 3.240057 2.729586 2.155817 3.457425 6 7 8 9 10 6 C 0.000000 7 O 1.384343 0.000000 8 C 2.305904 1.384341 0.000000 9 C 2.416294 2.360607 1.516031 0.000000 10 C 3.477198 3.409072 2.914728 2.521344 0.000000 11 C 2.914832 3.408903 3.476862 2.957965 1.558520 12 H 4.349522 4.006254 2.823980 2.171812 2.185936 13 H 5.227557 5.516666 4.637303 3.294098 3.297120 14 H 4.637246 5.516606 5.227529 3.837703 3.847924 15 H 2.823902 4.006076 4.349354 3.464449 3.489201 16 H 2.127148 3.084362 3.159887 2.191601 3.960875 17 O 1.189424 2.253239 3.424661 3.585270 4.364895 18 O 3.424661 2.253237 1.189424 2.446936 3.475379 19 H 3.159777 3.084280 2.127151 1.080762 3.463833 20 H 3.454538 3.002581 2.556493 2.767832 1.083218 21 H 4.535924 4.467715 3.904838 3.457417 1.081403 22 H 2.556518 3.002192 3.453966 3.354474 2.195565 23 H 3.904872 4.467505 4.535612 3.936889 2.183738 11 12 13 14 15 11 C 0.000000 12 H 3.489190 0.000000 13 H 3.847977 2.491914 0.000000 14 H 3.297161 4.265367 2.525209 0.000000 15 H 2.185939 4.745632 4.265365 2.491913 0.000000 16 H 3.463841 4.158170 4.134796 3.334358 2.460584 17 O 3.475701 5.489356 6.190708 5.199023 2.984304 18 O 4.364399 2.984313 5.199078 6.190662 5.489132 19 H 3.960825 2.460540 3.334512 4.135026 4.158265 20 H 2.195571 2.516333 4.218775 4.869048 4.175881 21 H 2.183738 2.490751 3.290607 4.081596 4.142822 22 H 1.083220 4.175768 4.869052 4.218832 2.516384 23 H 1.081403 4.142920 4.081814 3.290744 2.490703 16 17 18 19 20 16 H 0.000000 17 O 2.789986 0.000000 18 O 4.286605 4.472681 0.000000 19 H 2.367737 4.286456 2.790054 0.000000 20 H 4.412993 4.330182 2.877393 3.732644 0.000000 21 H 4.883224 5.368690 4.299996 4.286963 1.743188 22 H 3.732642 2.877775 4.329423 4.412757 2.340141 23 H 4.286965 4.300218 5.368203 4.883282 2.905661 21 22 23 21 H 0.000000 22 H 2.905731 0.000000 23 H 2.309421 1.743186 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782204 0.9316509 0.6874221 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.7023555031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000471 -0.000001 0.000135 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718714668 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 4.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.08D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-08 1.91D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 1.02D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.57D-13 1.02D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.89D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026553 0.000001576 0.000034648 2 6 -0.000009516 0.000004415 -0.000039642 3 6 -0.000009468 -0.000004167 -0.000039878 4 6 0.000026733 -0.000001695 0.000034337 5 6 -0.000016571 0.000018494 0.000083850 6 6 -0.000138185 -0.000030053 0.000023724 7 8 -0.000133667 -0.000000002 -0.000624960 8 6 -0.000138109 0.000030165 0.000023397 9 6 -0.000016541 -0.000018456 0.000083802 10 6 0.000106111 0.000005864 0.000036356 11 6 0.000106504 -0.000006490 0.000036236 12 1 0.000002453 0.000000136 0.000002277 13 1 -0.000007848 -0.000002420 -0.000004181 14 1 -0.000007855 0.000002475 -0.000004211 15 1 0.000002476 -0.000000143 0.000002212 16 1 -0.000003907 0.000002500 0.000007478 17 8 0.000080177 0.000112396 0.000172280 18 8 0.000080060 -0.000112048 0.000171484 19 1 -0.000003876 -0.000002507 0.000007493 20 1 0.000020139 -0.000005137 0.000003435 21 1 0.000007025 -0.000001617 -0.000006710 22 1 0.000020286 0.000005082 0.000003395 23 1 0.000007027 0.000001632 -0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624960 RMS 0.000092929 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 = 0.000000059 at pt 127 Maximum DWI gradient std dev = 0.055028999 at pt 397 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 = 0.27943 NET REACTION COORDINATE UP TO THIS POINT = 6.71301 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453437 1.367680 0.122263 2 6 0 2.358789 0.703578 -0.646258 3 6 0 2.358719 -0.704170 -0.645853 4 6 0 1.453188 -1.367776 0.122778 5 6 0 -0.337866 -0.680648 -1.148227 6 6 0 -1.376329 -1.143856 -0.198784 7 8 0 -1.904603 0.000082 0.400506 8 6 0 -1.376229 1.143982 -0.198826 9 6 0 -0.337840 0.680525 -1.148283 10 6 0 1.005056 0.779756 1.447953 11 6 0 1.004356 -0.779361 1.448063 12 1 0 1.312977 2.425730 0.002793 13 1 0 2.904246 1.224770 -1.409720 14 1 0 2.904203 -1.225896 -1.408931 15 1 0 1.312679 -2.425839 0.003516 16 1 0 -0.002027 -1.322695 -1.925849 17 8 0 -1.753191 -2.238961 0.078605 18 8 0 -1.752959 2.239124 0.078575 19 1 0 -0.002034 1.322395 -1.926055 20 1 0 0.051769 1.178975 1.757712 21 1 0 1.728426 1.122127 2.180482 22 1 0 0.050440 -1.177663 1.757106 23 1 0 1.726655 -1.122332 2.181389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360632 0.000000 3 C 2.387908 1.407748 0.000000 4 C 2.735456 2.387894 1.360571 0.000000 5 C 3.003091 3.072459 2.743083 2.301189 0.000000 6 C 3.797165 4.190985 3.787318 2.856520 1.481354 7 O 3.636506 4.446024 4.445982 3.636334 2.305783 8 C 2.856597 3.787415 4.191102 3.797098 2.304090 9 C 2.301117 2.743058 3.072661 3.003151 1.361173 10 C 1.517943 2.494817 2.901459 2.562968 3.267471 11 C 2.563046 2.901685 2.494882 1.517914 2.924384 12 H 1.073998 2.116790 3.363123 3.797992 3.701312 13 H 2.114768 1.073330 2.145204 3.342965 3.769653 14 H 3.343040 2.145231 1.073331 2.114641 3.297919 15 H 3.797987 3.363006 2.116607 1.073994 2.663926 16 H 3.681203 3.364013 2.755737 2.513276 1.062877 17 O 4.826202 5.108066 4.448396 3.322917 2.436514 18 O 3.322995 4.448568 5.108197 4.826081 3.468803 19 H 2.513176 2.755776 3.364378 3.681360 2.174852 20 H 2.162169 3.365623 3.826928 3.335105 3.471958 21 H 2.090976 2.926261 3.423565 3.241839 4.312755 22 H 3.334649 3.826709 3.365495 2.162145 2.973006 23 H 3.242655 3.424782 2.927057 2.091150 3.942547 6 7 8 9 10 6 C 0.000000 7 O 1.395284 0.000000 8 C 2.287838 1.395308 0.000000 9 C 2.303991 2.305753 1.481388 0.000000 10 C 3.476063 3.189224 2.918057 2.924663 0.000000 11 C 2.917639 3.188565 3.475439 3.267073 1.559117 12 H 4.473806 4.049044 2.985859 2.663815 2.211907 13 H 5.039849 5.282216 4.449186 3.297828 3.459949 14 H 4.449060 5.282205 5.040116 3.770042 3.973812 15 H 2.985828 4.048901 4.473789 3.701399 3.529429 16 H 2.214372 3.283514 3.309914 2.174918 4.100860 17 O 1.190892 2.267125 3.415167 3.468699 4.312271 18 O 3.415162 2.267144 1.190887 2.436590 3.407579 19 H 3.309765 3.283468 2.214398 1.062869 3.562669 20 H 3.356022 2.656913 2.422487 2.974063 1.078926 21 H 4.520518 4.198356 3.911581 3.942733 1.084934 22 H 2.421222 2.655116 3.354264 3.470578 2.199626 23 H 3.910780 4.197308 4.519900 4.312673 2.162539 11 12 13 14 15 11 C 0.000000 12 H 3.529399 0.000000 13 H 3.974046 2.443284 0.000000 14 H 3.459946 4.226031 2.450666 0.000000 15 H 2.211938 4.851569 4.225786 2.442911 0.000000 16 H 3.562485 4.415833 3.899024 2.953429 2.582214 17 O 3.407331 5.582694 5.992016 4.993033 3.072478 18 O 4.311558 3.072544 4.993345 5.992344 5.582620 19 H 4.100594 2.582064 2.953405 3.899669 4.415991 20 H 2.199633 2.494952 4.262786 4.893609 4.202592 21 H 2.162492 2.571830 3.779238 4.447421 4.183311 22 H 1.078938 4.201911 4.893330 4.262637 2.495249 23 H 1.084949 4.184036 4.448783 3.779913 2.571700 16 17 18 19 20 16 H 0.000000 17 O 2.814952 0.000000 18 O 4.446350 4.478084 0.000000 19 H 2.645090 4.446174 2.815079 0.000000 20 H 4.453074 4.214209 2.683368 3.686950 0.000000 21 H 5.082674 5.276025 4.217314 4.460745 1.730070 22 H 3.686183 2.682685 4.212380 4.451822 2.356638 23 H 4.460706 4.216383 5.275313 5.082928 2.877631 21 22 23 21 H 0.000000 22 H 2.878179 0.000000 23 H 2.244459 1.729964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1994000 0.8979346 0.6852581 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5753388395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.008271 -0.000001 -0.004714 Rot= 1.000000 -0.000001 0.000524 0.000003 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604146686 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-02 4.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.82D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-06 2.64D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-08 2.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-10 2.23D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.08D-12 1.63D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.78D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005132797 0.001833269 0.003101738 2 6 -0.000267522 0.001272214 0.000281614 3 6 -0.000239857 -0.001232405 0.000240415 4 6 0.005103535 -0.001874759 0.003132168 5 6 -0.004653765 0.000679751 -0.004171761 6 6 -0.000744301 0.000166521 -0.000073407 7 8 -0.000270765 0.000011503 0.000602541 8 6 -0.000728526 -0.000211846 -0.000057655 9 6 -0.004627889 -0.000663902 -0.004194314 10 6 0.000302912 0.000067920 0.000095119 11 6 0.000269866 -0.000078140 0.000126305 12 1 0.000293641 0.000068633 0.000165658 13 1 -0.000305749 -0.000012864 -0.000131592 14 1 -0.000303430 0.000023045 -0.000137883 15 1 0.000280004 -0.000075091 0.000185405 16 1 0.000129264 0.000218227 0.000348915 17 8 0.000474298 0.000073607 0.000025216 18 8 0.000482586 -0.000075973 0.000018174 19 1 0.000132433 -0.000204717 0.000348706 20 1 -0.000042150 0.000026258 -0.000171248 21 1 -0.000203109 -0.000055052 0.000231319 22 1 -0.000024145 -0.000020093 -0.000170918 23 1 -0.000190127 0.000063894 0.000205483 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132797 RMS 0.001543651 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 = 0.000011046 at pt 14 Maximum DWI gradient std dev = 0.041690719 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 0.28053 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470809 1.372970 0.131795 2 6 0 2.357344 0.708105 -0.644782 3 6 0 2.357266 -0.708679 -0.644418 4 6 0 1.470515 -1.373095 0.132315 5 6 0 -0.353252 -0.676027 -1.160966 6 6 0 -1.378683 -1.143302 -0.199318 7 8 0 -1.905293 0.000084 0.401932 8 6 0 -1.378548 1.143386 -0.199333 9 6 0 -0.353191 0.675941 -1.161020 10 6 0 1.005829 0.779948 1.448481 11 6 0 1.005172 -0.779530 1.448622 12 1 0 1.323400 2.429687 0.009110 13 1 0 2.894612 1.225225 -1.416814 14 1 0 2.894570 -1.226249 -1.416125 15 1 0 1.322967 -2.429838 0.009998 16 1 0 0.006398 -1.323914 -1.921788 17 8 0 -1.752205 -2.238975 0.078830 18 8 0 -1.751943 2.239112 0.078786 19 1 0 0.006436 1.323734 -1.921936 20 1 0 0.050371 1.179161 1.751565 21 1 0 1.722021 1.120613 2.189052 22 1 0 0.049223 -1.177904 1.751204 23 1 0 1.720590 -1.120654 2.189725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353167 0.000000 3 C 2.391982 1.416784 0.000000 4 C 2.746066 2.392016 1.353179 0.000000 5 C 3.032626 3.087005 2.759492 2.341924 0.000000 6 C 3.815870 4.193333 3.787390 2.877623 1.481425 7 O 3.654566 4.446007 4.445964 3.654366 2.304041 8 C 2.877706 3.787451 4.193394 3.815734 2.299181 9 C 2.341836 2.759445 3.087172 3.032684 1.351968 10 C 1.517085 2.492691 2.902175 2.565896 3.282710 11 C 2.565952 2.902372 2.492789 1.517079 2.943804 12 H 1.073979 2.111981 3.368282 3.807621 3.718293 13 H 2.108846 1.073361 2.150656 3.343520 3.772114 14 H 3.343514 2.150652 1.073361 2.108830 3.303967 15 H 3.807630 3.368287 2.111971 1.073981 2.693831 16 H 3.692545 3.359582 2.745318 2.522974 1.062052 17 O 4.841154 5.108550 4.444394 3.337443 2.436590 18 O 3.337536 4.444522 5.108629 4.840986 3.462854 19 H 2.522820 2.745340 3.359933 3.692744 2.169676 20 H 2.163068 3.359538 3.824453 3.339580 3.476704 21 H 2.087845 2.933327 3.431967 3.242222 4.330970 22 H 3.339215 3.824291 3.359500 2.163093 2.982382 23 H 3.242781 3.432818 2.933845 2.087869 3.965558 6 7 8 9 10 6 C 0.000000 7 O 1.395045 0.000000 8 C 2.286688 1.395034 0.000000 9 C 2.299163 2.304045 1.481453 0.000000 10 C 3.478510 3.190311 2.921067 2.944019 0.000000 11 C 2.920754 3.189697 3.477856 3.282344 1.559478 12 H 4.484523 4.059771 2.999757 2.693657 2.212302 13 H 5.035203 5.277110 4.443968 3.303842 3.460591 14 H 4.443893 5.277111 5.035403 3.772447 3.974687 15 H 2.999650 4.059531 4.484410 3.718421 3.531648 16 H 2.217650 3.287431 3.312475 2.169676 4.096805 17 O 1.190539 2.267424 3.414287 3.462832 4.312376 18 O 3.414291 2.267418 1.190542 2.436622 3.407423 19 H 3.312436 3.287418 2.217671 1.062054 3.557274 20 H 3.352905 2.652612 2.418490 2.983160 1.078949 21 H 4.521503 4.196045 3.913877 3.965756 1.085094 22 H 2.417571 2.651098 3.351345 3.475591 2.199982 23 H 3.913251 4.195150 4.520855 4.330798 2.161623 11 12 13 14 15 11 C 0.000000 12 H 3.531648 0.000000 13 H 3.974890 2.439815 0.000000 14 H 3.460658 4.226788 2.451474 0.000000 15 H 2.212272 4.859525 4.226742 2.439752 0.000000 16 H 3.557186 4.421808 3.885214 2.933730 2.586160 17 O 3.407262 5.591119 5.985862 4.985280 3.081858 18 O 4.311651 3.082030 4.985505 5.986114 5.590966 19 H 4.096566 2.585820 2.933669 3.885816 4.422095 20 H 2.199975 2.494106 4.257987 4.889757 4.204454 21 H 2.161632 2.573853 3.793175 4.458691 4.184880 22 H 1.078934 4.203943 4.889541 4.257970 2.494305 23 H 1.085090 4.185423 4.459663 3.793617 2.573572 16 17 18 19 20 16 H 0.000000 17 O 2.816468 0.000000 18 O 4.448506 4.478086 0.000000 19 H 2.647647 4.448457 2.816506 0.000000 20 H 4.445317 4.210816 2.677689 3.676607 0.000000 21 H 5.081149 5.273529 4.215767 4.459227 1.728941 22 H 3.676143 2.677283 4.209178 4.444320 2.357066 23 H 4.459183 4.215071 5.272815 5.081250 2.875894 21 22 23 21 H 0.000000 22 H 2.876308 0.000000 23 H 2.241267 1.728886 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960526 0.8945139 0.6836717 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6892962023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000033 0.000003 0.000107 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605583811 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-01 8.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-02 4.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.11D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-06 2.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.89D-08 2.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-10 2.24D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-12 1.65D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.66D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008581125 0.002869291 0.005082544 2 6 -0.000445668 0.001956910 0.000507313 3 6 -0.000453507 -0.001961664 0.000504968 4 6 0.008574068 -0.002866296 0.005078099 5 6 -0.007793245 0.001474050 -0.006760185 6 6 -0.001355722 0.000287856 -0.000330713 7 8 -0.000466893 -0.000002295 0.001018793 8 6 -0.001351243 -0.000290808 -0.000329064 9 6 -0.007790853 -0.001470197 -0.006755465 10 6 0.000551624 0.000135973 0.000349305 11 6 0.000570640 -0.000129096 0.000351613 12 1 0.000508048 0.000173951 0.000319519 13 1 -0.000430144 -0.000001451 -0.000252899 14 1 -0.000431030 0.000001294 -0.000253103 15 1 0.000507465 -0.000173695 0.000319418 16 1 0.000231275 0.000144816 0.000336537 17 8 0.000727814 0.000018723 0.000156731 18 8 0.000735410 -0.000022867 0.000156276 19 1 0.000231607 -0.000145029 0.000338193 20 1 -0.000040393 0.000011488 -0.000294421 21 1 -0.000313803 -0.000088849 0.000373871 22 1 -0.000038239 -0.000013040 -0.000291218 23 1 -0.000308335 0.000090935 0.000373889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008581125 RMS 0.002555390 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 = 0.000007825 at pt 14 Maximum DWI gradient std dev = 0.025650406 at pt 12 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 = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 0.56101 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487898 1.378315 0.141567 2 6 0 2.356297 0.712107 -0.643609 3 6 0 2.356209 -0.712687 -0.643251 4 6 0 1.487590 -1.378437 0.142084 5 6 0 -0.368743 -0.672225 -1.173911 6 6 0 -1.381491 -1.142764 -0.200204 7 8 0 -1.905982 0.000081 0.403422 8 6 0 -1.381350 1.142843 -0.200217 9 6 0 -0.368679 0.672143 -1.173958 10 6 0 1.006979 0.780168 1.449323 11 6 0 1.006353 -0.779740 1.449469 12 1 0 1.335745 2.434168 0.017000 13 1 0 2.885861 1.225674 -1.423344 14 1 0 2.885806 -1.226706 -1.422665 15 1 0 1.335298 -2.434316 0.017890 16 1 0 0.012977 -1.324922 -1.918803 17 8 0 -1.751187 -2.239041 0.079169 18 8 0 -1.750918 2.239174 0.079125 19 1 0 0.013028 1.324751 -1.918934 20 1 0 0.049135 1.179204 1.745019 21 1 0 1.715376 1.119107 2.198342 22 1 0 0.048048 -1.177969 1.744708 23 1 0 1.714022 -1.119098 2.198985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347016 0.000000 3 C 2.396287 1.424793 0.000000 4 C 2.756753 2.396318 1.347024 0.000000 5 C 3.063056 3.102167 2.776436 2.382551 0.000000 6 C 3.834845 4.196214 3.788358 2.899021 1.481611 7 O 3.672399 4.446378 4.446328 3.672184 2.302841 8 C 2.899112 3.788422 4.196262 3.834689 2.295196 9 C 2.382470 2.776394 3.102325 3.063100 1.344368 10 C 1.516341 2.491116 2.903085 2.568937 3.299002 11 C 2.568988 2.903262 2.491201 1.516338 2.963877 12 H 1.074008 2.107944 3.373422 3.817678 3.738078 13 H 2.103936 1.073395 2.155532 3.344716 3.775802 14 H 3.344713 2.155529 1.073395 2.103918 3.310803 15 H 3.817688 3.373425 2.107931 1.074010 2.725639 16 H 3.705133 3.356599 2.737262 2.534680 1.061408 17 O 4.856010 5.109120 4.440985 3.351757 2.436447 18 O 3.351851 4.441114 5.109187 4.855821 3.457853 19 H 2.534517 2.737279 3.356935 3.705314 2.165346 20 H 2.163502 3.353613 3.821736 3.343662 3.481747 21 H 2.085488 2.941617 3.441044 3.243117 4.350231 22 H 3.343325 3.821578 3.353571 2.163532 2.991292 23 H 3.243636 3.441826 2.942087 2.085514 3.989239 6 7 8 9 10 6 C 0.000000 7 O 1.394829 0.000000 8 C 2.285607 1.394820 0.000000 9 C 2.295184 2.302844 1.481632 0.000000 10 C 3.481866 3.191831 2.925172 2.964069 0.000000 11 C 2.924893 3.191243 3.481223 3.298643 1.559908 12 H 4.497220 4.072210 3.016175 2.725468 2.212545 13 H 5.031487 5.272657 4.439819 3.310683 3.461342 14 H 4.439738 5.272649 5.031676 3.776130 3.975657 15 H 3.016059 4.071956 4.497090 3.738199 3.534077 16 H 2.220654 3.291013 3.314748 2.165347 4.094352 17 O 1.190189 2.267768 3.413499 3.457839 4.312821 18 O 3.413503 2.267763 1.190190 2.436470 3.407658 19 H 3.314717 3.291001 2.220669 1.061408 3.553824 20 H 3.349942 2.648149 2.414861 2.992006 1.078948 21 H 4.523236 4.193828 3.917060 3.989419 1.085235 22 H 2.414021 2.646712 3.348445 3.480688 2.200250 23 H 3.916486 4.192975 4.522596 4.350049 2.160813 11 12 13 14 15 11 C 0.000000 12 H 3.534073 0.000000 13 H 3.975838 2.436783 0.000000 14 H 3.461398 4.228159 2.452380 0.000000 15 H 2.212520 4.868485 4.228111 2.436718 0.000000 16 H 3.553769 4.430329 3.873562 2.917010 2.594237 17 O 3.407537 5.601063 5.980302 4.978156 3.093264 18 O 4.312102 3.093439 4.978384 5.980544 5.600891 19 H 4.094107 2.593883 2.916949 3.874154 4.430606 20 H 2.200244 2.493261 4.252963 4.885624 4.206508 21 H 2.160820 2.575220 3.807624 4.470395 4.186364 22 H 1.078935 4.206029 4.885411 4.252940 2.493455 23 H 1.085234 4.186867 4.471289 3.808018 2.574957 16 17 18 19 20 16 H 0.000000 17 O 2.817761 0.000000 18 O 4.450373 4.478215 0.000000 19 H 2.649673 4.450336 2.817785 0.000000 20 H 4.437966 4.207210 2.671877 3.667020 0.000000 21 H 5.081567 5.271158 4.214359 4.460072 1.727852 22 H 3.666625 2.671543 4.205628 4.437016 2.357173 23 H 4.460055 4.213735 5.270446 5.081637 2.874043 21 22 23 21 H 0.000000 22 H 2.874426 0.000000 23 H 2.238205 1.727803 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1924642 0.8908208 0.6819478 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7086773849 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000048 0.000000 0.000133 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.607571504 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 8.20D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-02 4.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.72D-06 2.90D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-10 2.22D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-12 1.68D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.45D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010465202 0.003461452 0.006325687 2 6 -0.000372279 0.002141859 0.000496801 3 6 -0.000377541 -0.002144685 0.000493094 4 6 0.010457078 -0.003460125 0.006324887 5 6 -0.009676390 0.001554825 -0.008344356 6 6 -0.001974695 0.000332855 -0.000698404 7 8 -0.000582214 -0.000001621 0.001283447 8 6 -0.001972199 -0.000335265 -0.000697404 9 6 -0.009675318 -0.001552955 -0.008341121 10 6 0.000920085 0.000174120 0.000671534 11 6 0.000936789 -0.000168820 0.000673885 12 1 0.000734211 0.000250421 0.000477786 13 1 -0.000454464 0.000011118 -0.000289030 14 1 -0.000455003 -0.000011392 -0.000289600 15 1 0.000733364 -0.000250323 0.000478073 16 1 0.000189220 0.000116275 0.000261489 17 8 0.000891296 -0.000061770 0.000333342 18 8 0.000897539 0.000058917 0.000334315 19 1 0.000189780 -0.000115980 0.000262429 20 1 -0.000043284 0.000000071 -0.000379484 21 1 -0.000397212 -0.000094655 0.000500593 22 1 -0.000040593 -0.000001261 -0.000377092 23 1 -0.000393373 0.000096937 0.000499128 ------------------------------------------------------------------- Cartesian Forces: Max 0.010465202 RMS 0.003146577 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 = 0.000005958 at pt 33 Maximum DWI gradient std dev = 0.014804071 at pt 25 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 0.84151 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504679 1.383593 0.151514 2 6 0 2.355645 0.715560 -0.642739 3 6 0 2.355549 -0.716144 -0.642386 4 6 0 1.504359 -1.383713 0.152031 5 6 0 -0.384308 -0.669213 -1.187014 6 6 0 -1.384832 -1.142272 -0.201546 7 8 0 -1.906681 0.000080 0.404930 8 6 0 -1.384689 1.142349 -0.201558 9 6 0 -0.384244 0.669133 -1.187056 10 6 0 1.008574 0.780403 1.450565 11 6 0 1.007972 -0.779968 1.450715 12 1 0 1.350412 2.439152 0.026627 13 1 0 2.878333 1.226194 -1.429048 14 1 0 2.878269 -1.227232 -1.428379 15 1 0 1.349950 -2.439297 0.027522 16 1 0 0.017083 -1.325690 -1.917385 17 8 0 -1.750162 -2.239184 0.079668 18 8 0 -1.749886 2.239314 0.079626 19 1 0 0.017145 1.325525 -1.917503 20 1 0 0.048059 1.179045 1.738045 21 1 0 1.708417 1.117821 2.208459 22 1 0 0.047022 -1.177830 1.737772 23 1 0 1.707124 -1.117771 2.209073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342107 0.000000 3 C 2.400657 1.431705 0.000000 4 C 2.767306 2.400686 1.342114 0.000000 5 C 3.094179 3.117880 2.793857 2.422935 0.000000 6 C 3.854078 4.199686 3.790300 2.920742 1.481884 7 O 3.689946 4.447128 4.447072 3.689720 2.302142 8 C 2.920839 3.790367 4.199726 3.853908 2.292082 9 C 2.422861 2.793820 3.118032 3.094213 1.338346 10 C 1.515748 2.490126 2.904211 2.572041 3.316374 11 C 2.572088 2.904372 2.490202 1.515746 2.984682 12 H 1.074057 2.104593 3.378427 3.828017 3.760865 13 H 2.099971 1.073420 2.159819 3.346525 3.781002 14 H 3.346523 2.159816 1.073420 2.099955 3.318743 15 H 3.828029 3.378431 2.104581 1.074059 2.759701 16 H 3.719341 3.355637 2.732323 2.549085 1.060904 17 O 4.870694 5.109798 4.438229 3.365854 2.436155 18 O 3.365949 4.438358 5.109856 4.870490 3.453796 19 H 2.548914 2.732336 3.355960 3.719509 2.161888 20 H 2.163483 3.347821 3.818731 3.347234 3.486972 21 H 2.084026 2.951279 3.451018 3.244720 4.370610 22 H 3.346918 3.818573 3.347776 2.163514 2.999852 23 H 3.245204 3.451741 2.951708 2.084049 4.013565 6 7 8 9 10 6 C 0.000000 7 O 1.394671 0.000000 8 C 2.284621 1.394662 0.000000 9 C 2.292073 2.302144 1.481900 0.000000 10 C 3.486337 3.193896 2.930567 2.984857 0.000000 11 C 2.930314 3.193328 3.485704 3.316021 1.560372 12 H 4.512230 4.086666 3.035546 2.759533 2.212668 13 H 5.029013 5.269079 4.437016 3.318627 3.462211 14 H 4.436932 5.269067 5.029196 3.781327 3.976767 15 H 3.035421 4.086397 4.512085 3.760980 3.536674 16 H 2.223310 3.294188 3.316660 2.161888 4.094114 17 O 1.189858 2.268170 3.412832 3.453785 4.313687 18 O 3.412836 2.268166 1.189860 2.436171 3.408371 19 H 3.316636 3.294178 2.223322 1.060904 3.553024 20 H 3.347194 2.643513 2.411674 3.000519 1.078957 21 H 4.525963 4.191777 3.921236 4.013736 1.085373 22 H 2.410897 2.642138 3.345747 3.485955 2.200397 23 H 3.920698 4.190955 4.525328 4.370417 2.160179 11 12 13 14 15 11 C 0.000000 12 H 3.536668 0.000000 13 H 3.976930 2.434091 0.000000 14 H 3.462259 4.230101 2.453426 0.000000 15 H 2.212645 4.878449 4.230056 2.434031 0.000000 16 H 3.552994 4.441956 3.864885 2.904343 2.607551 17 O 3.408282 5.612771 5.975620 4.971984 3.107002 18 O 4.312972 3.107183 4.972214 5.975854 5.612584 19 H 4.093865 2.607184 2.904281 3.865468 4.442227 20 H 2.200392 2.492577 4.247723 4.881239 4.208707 21 H 2.160186 2.575747 3.822552 4.482679 4.187848 22 H 1.078945 4.208253 4.881025 4.247695 2.492765 23 H 1.085372 4.188318 4.483506 3.822907 2.575494 16 17 18 19 20 16 H 0.000000 17 O 2.818837 0.000000 18 O 4.451907 4.478498 0.000000 19 H 2.651214 4.451878 2.818853 0.000000 20 H 4.431345 4.203344 2.665920 3.658612 0.000000 21 H 5.084677 5.269061 4.213020 4.463979 1.726797 22 H 3.658269 2.665643 4.201809 4.430431 2.356875 23 H 4.463980 4.212453 5.268347 5.084718 2.872234 21 22 23 21 H 0.000000 22 H 2.872593 0.000000 23 H 2.235592 1.726751 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1886354 0.8868291 0.6800822 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6271002684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000066 0.000000 0.000159 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609860928 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 7.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-02 4.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 3.09D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.69D-06 2.87D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-08 2.28D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-10 2.19D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-12 1.70D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.13D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011270510 0.003637293 0.006950480 2 6 -0.000214370 0.002028088 0.000402525 3 6 -0.000219047 -0.002031053 0.000399239 4 6 0.011263236 -0.003636100 0.006950117 5 6 -0.010621372 0.001370717 -0.009139009 6 6 -0.002504757 0.000323722 -0.001092102 7 8 -0.000643583 -0.000001347 0.001387106 8 6 -0.002503275 -0.000325544 -0.001091601 9 6 -0.010620999 -0.001369442 -0.009136629 10 6 0.001306466 0.000195487 0.001029834 11 6 0.001321432 -0.000190659 0.001031663 12 1 0.000927726 0.000301975 0.000615878 13 1 -0.000412079 0.000021761 -0.000277607 14 1 -0.000412559 -0.000022026 -0.000278123 15 1 0.000926895 -0.000301856 0.000616190 16 1 0.000081745 0.000088037 0.000140725 17 8 0.000958997 -0.000145778 0.000522133 18 8 0.000964324 0.000143527 0.000523839 19 1 0.000082236 -0.000087855 0.000141495 20 1 -0.000033534 -0.000015213 -0.000431851 21 1 -0.000445112 -0.000085942 0.000583425 22 1 -0.000031096 0.000014147 -0.000429845 23 1 -0.000441784 0.000088060 0.000582121 ------------------------------------------------------------------- Cartesian Forces: Max 0.011270510 RMS 0.003430948 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 = 0.000004301 at pt 45 Maximum DWI gradient std dev = 0.010111760 at pt 25 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 1.12201 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521138 1.388660 0.161539 2 6 0 2.355323 0.718496 -0.642116 3 6 0 2.355220 -0.719085 -0.641768 4 6 0 1.520808 -1.388779 0.162055 5 6 0 -0.399903 -0.666857 -1.200207 6 6 0 -1.388683 -1.141842 -0.203358 7 8 0 -1.907395 0.000078 0.406396 8 6 0 -1.388538 1.141916 -0.203370 9 6 0 -0.399838 0.666779 -1.200246 10 6 0 1.010643 0.780639 1.452244 11 6 0 1.010062 -0.780198 1.452396 12 1 0 1.367301 2.444493 0.037878 13 1 0 2.872132 1.226779 -1.433846 14 1 0 2.872061 -1.227821 -1.433186 15 1 0 1.366825 -2.444637 0.038779 16 1 0 0.018634 -1.326286 -1.917656 17 8 0 -1.749155 -2.239399 0.080333 18 8 0 -1.748873 2.239527 0.080293 19 1 0 0.018705 1.326126 -1.917765 20 1 0 0.047227 1.178678 1.730768 21 1 0 1.701310 1.116834 2.219225 22 1 0 0.046232 -1.177478 1.730527 23 1 0 1.700066 -1.116748 2.219815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338225 0.000000 3 C 2.404908 1.437581 0.000000 4 C 2.777439 2.404936 1.338232 0.000000 5 C 3.125684 3.133997 2.811634 2.462938 0.000000 6 C 3.873455 4.203683 3.793117 2.942727 1.482230 7 O 3.707149 4.448176 4.448115 3.706913 2.301849 8 C 2.942831 3.793188 4.203718 3.873274 2.289704 9 C 2.462869 2.811601 3.134145 3.125710 1.333635 10 C 1.515326 2.489652 2.905503 2.575117 3.334724 11 C 2.575161 2.905648 2.489720 1.515325 3.006185 12 H 1.074123 2.101820 3.383213 3.838353 3.786339 13 H 2.096818 1.073443 2.163555 3.348749 3.787698 14 H 3.348748 2.163553 1.073443 2.096804 3.327868 15 H 3.838365 3.383217 2.101809 1.074125 2.795875 16 H 3.735172 3.356822 2.730608 2.566249 1.060543 17 O 4.885103 5.110560 4.436066 3.379777 2.435807 18 O 3.379874 4.436196 5.110611 4.884885 3.450575 19 H 2.566071 2.730618 3.357135 3.735328 2.159190 20 H 2.163097 3.342104 3.815399 3.350244 3.492355 21 H 2.083368 2.962039 3.461716 3.246940 4.391943 22 H 3.349946 3.815240 3.342055 2.163128 3.008151 23 H 3.247397 3.462389 2.962435 2.083389 4.038418 6 7 8 9 10 6 C 0.000000 7 O 1.394577 0.000000 8 C 2.283758 1.394568 0.000000 9 C 2.289696 2.301850 1.482243 0.000000 10 C 3.491951 3.196564 2.937286 3.006347 0.000000 11 C 2.937054 3.196013 3.491327 3.334376 1.560837 12 H 4.529398 4.102999 3.057704 2.795711 2.212700 13 H 5.027824 5.266419 4.435605 3.327756 3.463192 14 H 4.435517 5.266402 5.028002 3.788020 3.978001 15 H 3.057569 4.102718 4.529241 3.786448 3.539372 16 H 2.225618 3.296975 3.318272 2.159190 4.096272 17 O 1.189560 2.268615 3.412305 3.450566 4.315004 18 O 3.412309 2.268613 1.189561 2.435819 3.409624 19 H 3.318253 3.296966 2.225628 1.060543 3.555061 20 H 3.344771 2.638864 2.409079 3.008779 1.078973 21 H 4.529744 4.190017 3.926417 4.038583 1.085498 22 H 2.408352 2.637541 3.343368 3.491374 2.200398 23 H 3.925910 4.189220 4.529113 4.391740 2.159756 11 12 13 14 15 11 C 0.000000 12 H 3.539365 0.000000 13 H 3.978147 2.431732 0.000000 14 H 3.463234 4.232520 2.454600 0.000000 15 H 2.212679 4.889130 4.232478 2.431677 0.000000 16 H 3.555052 4.456657 3.859361 2.895937 2.626018 17 O 3.409561 5.626095 5.971886 4.966857 3.123009 18 O 4.314293 3.123195 4.967089 5.972115 5.625895 19 H 4.096019 2.625642 2.895875 3.859935 4.456921 20 H 2.200395 2.492140 4.242310 4.876631 4.211007 21 H 2.159764 2.575366 3.837687 4.495350 4.189307 22 H 1.078961 4.210576 4.876415 4.242278 2.492322 23 H 1.085497 4.189751 4.496121 3.838011 2.575122 16 17 18 19 20 16 H 0.000000 17 O 2.819718 0.000000 18 O 4.453190 4.478926 0.000000 19 H 2.652412 4.453167 2.819729 0.000000 20 H 4.425682 4.199306 2.659971 3.651623 0.000000 21 H 5.090581 5.267339 4.211797 4.470978 1.725806 22 H 3.651321 2.659743 4.197809 4.424796 2.356156 23 H 4.470994 4.211277 5.266623 5.090597 2.870544 21 22 23 21 H 0.000000 22 H 2.870884 0.000000 23 H 2.233582 1.725763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1846259 0.8825600 0.6780935 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4593651797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000088 0.000000 0.000182 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.612280174 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 7.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-02 4.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.67D-06 2.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.49D-08 2.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-10 2.15D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-12 1.73D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.72D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011382502 0.003515558 0.007131781 2 6 -0.000046801 0.001775430 0.000295143 3 6 -0.000050918 -0.001778384 0.000292081 4 6 0.011376088 -0.003514617 0.007131751 5 6 -0.010929794 0.001103910 -0.009386878 6 6 -0.002909968 0.000280932 -0.001449825 7 8 -0.000677835 -0.000001146 0.001345253 8 6 -0.002909054 -0.000282383 -0.001449559 9 6 -0.010929667 -0.001102896 -0.009385044 10 6 0.001673678 0.000196757 0.001377382 11 6 0.001687112 -0.000192271 0.001378971 12 1 0.001075143 0.000324500 0.000721195 13 1 -0.000336837 0.000029832 -0.000238920 14 1 -0.000337293 -0.000030070 -0.000239412 15 1 0.001074320 -0.000324375 0.000721508 16 1 -0.000050314 0.000064803 0.000009429 17 8 0.000949135 -0.000214719 0.000694215 18 8 0.000953760 0.000212781 0.000696282 19 1 -0.000049882 -0.000064671 0.000010063 20 1 -0.000014310 -0.000030613 -0.000454687 21 1 -0.000459938 -0.000067884 0.000626694 22 1 -0.000012103 0.000029667 -0.000452957 23 1 -0.000457023 0.000069859 0.000625532 ------------------------------------------------------------------- Cartesian Forces: Max 0.011382502 RMS 0.003511779 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 = 0.000002931 at pt 45 Maximum DWI gradient std dev = 0.007469449 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 = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 1.40253 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537273 1.393403 0.171562 2 6 0 2.355272 0.720968 -0.641678 3 6 0 2.355164 -0.721561 -0.641334 4 6 0 1.536935 -1.393521 0.172078 5 6 0 -0.415496 -0.665023 -1.213432 6 6 0 -1.392995 -1.141483 -0.205615 7 8 0 -1.908137 0.000077 0.407745 8 6 0 -1.392849 1.141555 -0.205627 9 6 0 -0.415432 0.664946 -1.213468 10 6 0 1.013207 0.780860 1.454371 11 6 0 1.012644 -0.780412 1.454525 12 1 0 1.386181 2.450015 0.050554 13 1 0 2.867266 1.227425 -1.437722 14 1 0 2.867187 -1.228471 -1.437070 15 1 0 1.385692 -2.450157 0.051460 16 1 0 0.017705 -1.326752 -1.919626 17 8 0 -1.748194 -2.239673 0.081158 18 8 0 -1.747908 2.239799 0.081120 19 1 0 0.017784 1.326595 -1.919727 20 1 0 0.046730 1.178109 1.723344 21 1 0 1.694245 1.116191 2.230444 22 1 0 0.045774 -1.176923 1.723129 23 1 0 1.693044 -1.116072 2.231013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335159 0.000000 3 C 2.408904 1.442529 0.000000 4 C 2.786924 2.408929 1.335166 0.000000 5 C 3.157314 3.150401 2.829673 2.502466 0.000000 6 C 3.892863 4.208132 3.796693 2.964906 1.482637 7 O 3.723976 4.449453 4.449389 3.723732 2.301858 8 C 2.965015 3.796767 4.208163 3.892673 2.287927 9 C 2.502402 2.829643 3.150545 3.157334 1.329968 10 C 1.515076 2.489608 2.906905 2.578080 3.353944 11 C 2.578121 2.907037 2.489669 1.515075 3.028348 12 H 1.074197 2.099506 3.387703 3.848410 3.814074 13 H 2.094331 1.073462 2.166801 3.351207 3.795812 14 H 3.351207 2.166799 1.073462 2.094318 3.338188 15 H 3.848422 3.387707 2.099496 1.074199 2.833890 16 H 3.752520 3.360139 2.732033 2.586068 1.060311 17 O 4.899154 5.111391 4.434434 3.393569 2.435481 18 O 3.393668 4.434565 5.111437 4.898926 3.448068 19 H 2.585885 2.732040 3.360442 3.752665 2.157111 20 H 2.162429 3.336416 3.811734 3.352673 3.497919 21 H 2.083382 2.973591 3.472932 3.249657 4.414069 22 H 3.352388 3.811572 3.336363 2.162460 3.016322 23 H 3.250088 3.473560 2.973957 2.083401 4.063691 6 7 8 9 10 6 C 0.000000 7 O 1.394540 0.000000 8 C 2.283037 1.394532 0.000000 9 C 2.287920 2.301858 1.482647 0.000000 10 C 3.498680 3.199891 2.945301 3.028499 0.000000 11 C 2.945087 3.199355 3.498065 3.353602 1.561273 12 H 4.548439 4.120961 3.082322 2.833731 2.212666 13 H 5.027886 5.264657 4.435540 3.338080 3.464268 14 H 4.435448 5.264636 5.028059 3.796131 3.979332 15 H 3.082178 4.120667 4.548272 3.814178 3.542086 16 H 2.227607 3.299394 3.319638 2.157111 4.100843 17 O 1.189297 2.269079 3.411923 3.448060 4.316789 18 O 3.411927 2.269077 1.189298 2.435490 3.411462 19 H 3.319621 3.299386 2.227614 1.060310 3.559948 20 H 3.342783 2.634401 2.407208 3.016918 1.078995 21 H 4.534592 4.188687 3.932585 4.063851 1.085610 22 H 2.406526 2.633122 3.341418 3.496969 2.200243 23 H 3.932104 4.187912 4.533964 4.413858 2.159561 11 12 13 14 15 11 C 0.000000 12 H 3.542079 0.000000 13 H 3.979463 2.429672 0.000000 14 H 3.464305 4.235288 2.455896 0.000000 15 H 2.212646 4.900172 4.235248 2.429622 0.000000 16 H 3.559956 4.474183 3.856949 2.891724 2.649266 17 O 3.411423 5.640782 5.969107 4.962790 3.141087 18 O 4.316082 3.141280 4.963025 5.969329 5.640568 19 H 4.100586 2.648885 2.891662 3.857514 4.474439 20 H 2.200241 2.492007 4.236767 4.871839 4.213351 21 H 2.159568 2.574084 3.852764 4.508203 4.190706 22 H 1.078983 4.212942 4.871620 4.236730 2.492184 23 H 1.085608 4.191127 4.508924 3.853061 2.573849 16 17 18 19 20 16 H 0.000000 17 O 2.820454 0.000000 18 O 4.454286 4.479472 0.000000 19 H 2.653348 4.454266 2.820461 0.000000 20 H 4.421132 4.195207 2.654206 3.646211 0.000000 21 H 5.099200 5.266084 4.210760 4.480927 1.724902 22 H 3.645943 2.654021 4.193742 4.420270 2.355032 23 H 4.480955 4.210282 5.265364 5.099192 2.869032 21 22 23 21 H 0.000000 22 H 2.869355 0.000000 23 H 2.232264 1.724861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804993 0.8780405 0.6760007 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2224481850 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000112 0.000000 0.000200 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.614718303 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 7.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 2.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-06 2.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.41D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-10 2.11D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-12 1.74D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.28D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011078996 0.003210310 0.007022353 2 6 0.000097833 0.001486242 0.000210302 3 6 0.000094184 -0.001489121 0.000207417 4 6 0.011073452 -0.003209603 0.007022526 5 6 -0.010836944 0.000849520 -0.009279524 6 6 -0.003180488 0.000222084 -0.001733004 7 8 -0.000706185 -0.000001003 0.001185587 8 6 -0.003179899 -0.000223267 -0.001732828 9 6 -0.010836841 -0.000848634 -0.009278039 10 6 0.002000856 0.000181610 0.001682611 11 6 0.002012918 -0.000177406 0.001684102 12 1 0.001171668 0.000321086 0.000789807 13 1 -0.000252821 0.000035472 -0.000189615 14 1 -0.000253278 -0.000035679 -0.000190091 15 1 0.001170859 -0.000320963 0.000790102 16 1 -0.000177746 0.000046430 -0.000112309 17 8 0.000882208 -0.000257909 0.000830203 18 8 0.000886243 0.000256161 0.000832431 19 1 -0.000177368 -0.000046326 -0.000111780 20 1 0.000011480 -0.000043854 -0.000453035 21 1 -0.000447581 -0.000046168 0.000637653 22 1 0.000013461 0.000043020 -0.000451518 23 1 -0.000445008 0.000048001 0.000636646 ------------------------------------------------------------------- Cartesian Forces: Max 0.011078996 RMS 0.003465915 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 = 0.000001922 at pt 45 Maximum DWI gradient std dev = 0.005894294 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 1.68305 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553088 1.397744 0.181527 2 6 0 2.355442 0.723039 -0.641363 3 6 0 2.355329 -0.723635 -0.641023 4 6 0 1.552742 -1.397861 0.182044 5 6 0 -0.431078 -0.663592 -1.226643 6 6 0 -1.397704 -1.141197 -0.208270 7 8 0 -1.908932 0.000076 0.408905 8 6 0 -1.397557 1.141267 -0.208281 9 6 0 -0.431013 0.663516 -1.226678 10 6 0 1.016278 0.781054 1.456942 11 6 0 1.015731 -0.780600 1.457099 12 1 0 1.406728 2.455535 0.064400 13 1 0 2.863648 1.228125 -1.440720 14 1 0 2.863561 -1.229175 -1.440076 15 1 0 1.406226 -2.455675 0.065311 16 1 0 0.014486 -1.327113 -1.923212 17 8 0 -1.747306 -2.239985 0.082124 18 8 0 -1.747015 2.240109 0.082089 19 1 0 0.014573 1.326959 -1.923306 20 1 0 0.046660 1.177361 1.715935 21 1 0 1.687418 1.115899 2.241929 22 1 0 0.045739 -1.176187 1.715744 23 1 0 1.686256 -1.115749 2.242480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332722 0.000000 3 C 2.412557 1.446674 0.000000 4 C 2.795605 2.412580 1.332729 0.000000 5 C 3.188881 3.167016 2.847915 2.541474 0.000000 6 C 3.912203 4.212962 3.800906 2.987198 1.483090 7 O 3.740422 4.450913 4.450846 3.740171 2.302070 8 C 2.987312 3.800984 4.212989 3.912006 2.286626 9 C 2.541415 2.847889 3.167157 3.188896 1.327108 10 C 1.514977 2.489902 2.908368 2.580858 3.373940 11 C 2.580895 2.908487 2.489956 1.514977 3.051134 12 H 1.074273 2.097547 3.391842 3.857956 3.843602 13 H 2.092372 1.073478 2.169624 3.353749 3.805212 14 H 3.353750 2.169623 1.073478 2.092361 3.349639 15 H 3.857968 3.391846 2.097538 1.074274 2.873394 16 H 3.771216 3.365463 2.736374 2.608321 1.060187 17 O 4.912795 5.112288 4.433269 3.407268 2.435230 18 O 3.407367 4.433401 5.112328 4.912557 3.446150 19 H 2.608133 2.736378 3.365758 3.771353 2.155513 20 H 2.161551 3.330726 3.807754 3.354530 3.503728 21 H 2.083924 2.985627 3.484452 3.252730 4.436846 22 H 3.354257 3.807589 3.330669 2.161581 3.024525 23 H 3.253138 3.485040 2.985968 2.083941 4.089299 6 7 8 9 10 6 C 0.000000 7 O 1.394547 0.000000 8 C 2.282464 1.394539 0.000000 9 C 2.286621 2.302070 1.483099 0.000000 10 C 3.506463 3.203929 2.954542 3.051275 0.000000 11 C 2.954344 3.203407 3.505856 3.373603 1.561654 12 H 4.568990 4.140237 3.108966 2.873240 2.212581 13 H 5.029089 5.263718 4.436701 3.349536 3.465414 14 H 4.436605 5.263694 5.029258 3.805527 3.980727 15 H 3.108813 4.139932 4.568812 3.843701 3.544730 16 H 2.229321 3.301475 3.320807 2.155513 4.107724 17 O 1.189070 2.269534 3.411675 3.446144 4.319050 18 O 3.411680 2.269532 1.189071 2.435236 3.413920 19 H 3.320793 3.301469 2.229328 1.060186 3.567562 20 H 3.341326 2.630336 2.406174 3.025091 1.079025 21 H 4.540477 4.187931 3.939700 4.089454 1.085705 22 H 2.405531 2.629099 3.339995 3.502805 2.199935 23 H 3.939242 4.187175 4.539851 4.436628 2.159583 11 12 13 14 15 11 C 0.000000 12 H 3.544723 0.000000 13 H 3.980844 2.427867 0.000000 14 H 3.465446 4.238266 2.457299 0.000000 15 H 2.212563 4.911210 4.238229 2.427822 0.000000 16 H 3.567586 4.494149 3.857430 2.891408 2.676717 17 O 3.413903 5.656515 5.967221 4.959730 3.160943 18 O 4.318345 3.161142 4.959967 5.967439 5.656288 19 H 4.107464 2.676332 2.891347 3.857987 4.494398 20 H 2.199933 2.492205 4.231130 4.866903 4.215676 21 H 2.159591 2.571973 3.867559 4.521045 4.192002 22 H 1.079013 4.215286 4.866681 4.231090 2.492377 23 H 1.085703 4.192403 4.521720 3.867833 2.571748 16 17 18 19 20 16 H 0.000000 17 O 2.821103 0.000000 18 O 4.455244 4.480095 0.000000 19 H 2.654072 4.455228 2.821107 0.000000 20 H 4.417785 4.191170 2.648804 3.642456 0.000000 21 H 5.110324 5.265362 4.209998 4.493566 1.724103 22 H 3.642219 2.648658 4.189735 4.416944 2.353548 23 H 4.493605 4.209559 5.264639 5.110295 2.867730 21 22 23 21 H 0.000000 22 H 2.868037 0.000000 23 H 2.231648 1.724064 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1763148 0.8732992 0.6738209 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9329963385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000138 0.000000 0.000214 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.617106841 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 7.58D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-02 3.96D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.11D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-06 2.91D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.35D-08 2.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-10 2.11D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-12 1.75D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.85D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010542886 0.002815487 0.006739550 2 6 0.000213030 0.001212982 0.000158967 3 6 0.000209766 -0.001215727 0.000156255 4 6 0.010538159 -0.002814977 0.006739850 5 6 -0.010506149 0.000638889 -0.008956503 6 6 -0.003326358 0.000160395 -0.001928108 7 8 -0.000741844 -0.000000896 0.000943841 8 6 -0.003325947 -0.000161382 -0.001927944 9 6 -0.010505978 -0.000638075 -0.008955242 10 6 0.002279994 0.000156608 0.001929858 11 6 0.002290801 -0.000152668 0.001931331 12 1 0.001219510 0.000298129 0.000823728 13 1 -0.000175085 0.000038733 -0.000140649 14 1 -0.000175552 -0.000038908 -0.000141111 15 1 0.001218727 -0.000298015 0.000823995 16 1 -0.000285983 0.000032817 -0.000214047 17 8 0.000778194 -0.000272727 0.000921126 18 8 0.000781711 0.000271110 0.000923395 19 1 -0.000285652 -0.000032729 -0.000213601 20 1 0.000040914 -0.000053758 -0.000432782 21 1 -0.000415049 -0.000025191 0.000625191 22 1 0.000042676 0.000053026 -0.000431436 23 1 -0.000412770 0.000026876 0.000624338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010542886 RMS 0.003345820 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 = 0.000001223 at pt 45 Maximum DWI gradient std dev = 0.004800303 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 1.96358 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568590 1.401644 0.191402 2 6 0 2.355799 0.724771 -0.641114 3 6 0 2.355681 -0.725371 -0.640778 4 6 0 1.568237 -1.401760 0.191919 5 6 0 -0.446649 -0.662469 -1.239814 6 6 0 -1.402741 -1.140982 -0.211262 7 8 0 -1.909807 0.000075 0.409811 8 6 0 -1.402593 1.141051 -0.211273 9 6 0 -0.446584 0.662394 -1.239846 10 6 0 1.019865 0.781213 1.459940 11 6 0 1.019334 -0.780754 1.460099 12 1 0 1.428568 2.460891 0.079142 13 1 0 2.861122 1.228867 -1.442935 14 1 0 2.861027 -1.229920 -1.442300 15 1 0 1.428052 -2.461029 0.080058 16 1 0 0.009219 -1.327385 -1.928281 17 8 0 -1.746511 -2.240315 0.083206 18 8 0 -1.746217 2.240437 0.083173 19 1 0 0.009312 1.327232 -1.928368 20 1 0 0.047099 1.176463 1.708698 21 1 0 1.681011 1.115931 2.253524 22 1 0 0.046210 -1.175300 1.708528 23 1 0 1.679885 -1.115751 2.254059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330766 0.000000 3 C 2.415829 1.450142 0.000000 4 C 2.803405 2.415850 1.330772 0.000000 5 C 3.220268 3.183801 2.866331 2.579957 0.000000 6 C 3.931398 4.218107 3.805647 3.009530 1.483579 7 O 3.756507 4.452529 4.452459 3.756249 2.302403 8 C 3.009649 3.805728 4.218131 3.931194 2.285697 9 C 2.579901 2.866308 3.183939 3.220278 1.324863 10 C 1.514999 2.490448 2.909848 2.583402 3.394636 11 C 2.583436 2.909956 2.490497 1.515000 3.074513 12 H 1.074343 2.095862 3.395599 3.866821 3.874463 13 H 2.090825 1.073490 2.172090 3.356263 3.815725 14 H 3.356264 2.172089 1.073490 2.090814 3.362101 15 H 3.866832 3.395603 2.095854 1.074344 2.913998 16 H 3.791080 3.372622 2.743350 2.632740 1.060149 17 O 4.925999 5.113250 4.432515 3.420899 2.435081 18 O 3.420999 4.432648 5.113286 4.925752 3.444711 19 H 2.632548 2.743353 3.372909 3.791209 2.154279 20 H 2.160516 3.325017 3.803493 3.355848 3.509869 21 H 2.084855 2.997879 3.496078 3.256026 4.460163 22 H 3.355586 3.803326 3.324956 2.160545 3.032924 23 H 3.256412 3.496628 2.998196 2.084872 4.115186 6 7 8 9 10 6 C 0.000000 7 O 1.394582 0.000000 8 C 2.282033 1.394574 0.000000 9 C 2.285692 2.302402 1.483586 0.000000 10 C 3.515220 3.208726 2.964918 3.074644 0.000000 11 C 2.964736 3.208218 3.514620 3.394304 1.561968 12 H 4.590658 4.160493 3.137164 2.913850 2.212455 13 H 5.031276 5.263493 4.438916 3.362002 3.466599 14 H 4.438815 5.263464 5.031440 3.816036 3.982152 15 H 3.137002 4.160177 4.590469 3.874555 3.547228 16 H 2.230814 3.303253 3.321822 2.154279 4.116750 17 O 1.188874 2.269952 3.411544 3.444705 4.321790 18 O 3.411548 2.269951 1.188876 2.435086 3.417021 19 H 3.321811 3.303247 2.230819 1.060148 3.577707 20 H 3.340484 2.626875 2.406065 3.033463 1.079063 21 H 4.547345 4.187885 3.947717 4.115336 1.085783 22 H 2.405458 2.625676 3.339184 3.508971 2.199487 23 H 3.947281 4.187147 4.546723 4.459938 2.159797 11 12 13 14 15 11 C 0.000000 12 H 3.547221 0.000000 13 H 3.982257 2.426276 0.000000 14 H 3.466627 4.241322 2.458788 0.000000 15 H 2.212439 4.921920 4.241289 2.426235 0.000000 16 H 3.577745 4.516120 3.860484 2.894562 2.707704 17 O 3.417024 5.672961 5.966123 4.957567 3.182229 18 O 4.321087 3.182433 4.957808 5.966334 5.672722 19 H 4.116486 2.707318 2.894502 3.861032 4.516361 20 H 2.199487 2.492722 4.225430 4.861858 4.217920 21 H 2.159804 2.569160 3.881911 4.533715 4.193159 22 H 1.079052 4.217547 4.861632 4.225387 2.492890 23 H 1.085782 4.193541 4.534349 3.882165 2.568944 16 17 18 19 20 16 H 0.000000 17 O 2.821721 0.000000 18 O 4.456103 4.480752 0.000000 19 H 2.654617 4.456090 2.821723 0.000000 20 H 4.415688 4.187318 2.643928 3.640385 0.000000 21 H 5.123688 5.265223 4.209612 4.508597 1.723418 22 H 3.640175 2.643819 4.185909 4.414866 2.351764 23 H 4.508645 4.209209 5.264496 5.123639 2.866645 21 22 23 21 H 0.000000 22 H 2.866938 0.000000 23 H 2.231682 1.723381 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1721217 0.8683631 0.6715680 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.6053725055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000163 0.000000 0.000224 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.619405226 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-02 3.86D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.82D-04 3.23D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.67D-06 3.03D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.32D-08 2.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.46D-10 2.13D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-12 1.77D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.46D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009889220 0.002397428 0.006363612 2 6 0.000302202 0.000977013 0.000140228 3 6 0.000299253 -0.000979574 0.000137703 4 6 0.009885222 -0.002397067 0.006363992 5 6 -0.010043123 0.000474957 -0.008512054 6 6 -0.003368479 0.000104391 -0.002039610 7 8 -0.000790145 -0.000000817 0.000656937 8 6 -0.003368158 -0.000105223 -0.002039417 9 6 -0.010042858 -0.000474194 -0.008510939 10 6 0.002510736 0.000128199 0.002116123 11 6 0.002520373 -0.000124519 0.002117614 12 1 0.001225101 0.000263011 0.000828057 13 1 -0.000111194 0.000039703 -0.000097954 14 1 -0.000111671 -0.000039853 -0.000098400 15 1 0.001224356 -0.000262912 0.000828291 16 1 -0.000370414 0.000023237 -0.000292719 17 8 0.000654332 -0.000262449 0.000966146 18 8 0.000657388 0.000260930 0.000968381 19 1 -0.000370121 -0.000023158 -0.000292338 20 1 0.000071344 -0.000060063 -0.000399625 21 1 -0.000369140 -0.000007479 0.000597551 22 1 0.000072898 0.000059424 -0.000398425 23 1 -0.000367122 0.000009017 0.000596844 ------------------------------------------------------------------- Cartesian Forces: Max 0.010043123 RMS 0.003185414 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 = 0.000000753 at pt 45 Maximum DWI gradient std dev = 0.004081499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 2.24412 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583790 1.405096 0.201169 2 6 0 2.356318 0.726223 -0.640879 3 6 0 2.356196 -0.726828 -0.640547 4 6 0 1.583432 -1.405211 0.201687 5 6 0 -0.462218 -0.661580 -1.252925 6 6 0 -1.408042 -1.140830 -0.214532 7 8 0 -1.910793 0.000074 0.410415 8 6 0 -1.407894 1.140898 -0.214542 9 6 0 -0.462153 0.661507 -1.252956 10 6 0 1.023978 0.781337 1.463344 11 6 0 1.023462 -0.780873 1.463506 12 1 0 1.451322 2.465954 0.094514 13 1 0 2.859496 1.229635 -1.444489 14 1 0 2.859392 -1.230691 -1.443862 15 1 0 1.450792 -2.466089 0.095434 16 1 0 0.002148 -1.327578 -1.934678 17 8 0 -1.745827 -2.240640 0.084372 18 8 0 -1.745530 2.240760 0.084342 19 1 0 0.002247 1.327428 -1.934759 20 1 0 0.048113 1.175450 1.701770 21 1 0 1.675181 1.116241 2.265114 22 1 0 0.047255 -1.174296 1.701621 23 1 0 1.674089 -1.116033 2.265634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329178 0.000000 3 C 2.418717 1.453051 0.000000 4 C 2.810307 2.418736 1.329183 0.000000 5 C 3.251413 3.200741 2.884912 2.617932 0.000000 6 C 3.950393 4.223514 3.810823 3.031840 1.484091 7 O 3.772264 4.454296 4.454223 3.772002 2.302793 8 C 3.031962 3.810907 4.223535 3.950183 2.285053 9 C 2.617878 2.884892 3.200876 3.251419 1.323087 10 C 1.515107 2.491169 2.911310 2.585684 3.415979 11 C 2.585715 2.911406 2.491213 1.515108 3.098463 12 H 1.074404 2.094394 3.398965 3.874901 3.906238 13 H 2.089594 1.073499 2.174254 3.358668 3.827162 14 H 3.358669 2.174253 1.073499 2.089585 3.375416 15 H 3.874911 3.398969 2.094386 1.074404 2.955322 16 H 3.811947 3.381439 2.752674 2.659049 1.060177 17 O 4.938763 5.114280 4.432125 3.434483 2.435046 18 O 3.434583 4.432260 5.114313 4.938508 3.443654 19 H 2.658853 2.752675 3.381719 3.812068 2.153317 20 H 2.159362 3.319280 3.798994 3.356674 3.516438 21 H 2.086062 3.010126 3.507642 3.259428 4.483941 22 H 3.356421 3.798823 3.319215 2.159389 3.041674 23 H 3.259794 3.508157 3.010422 2.086078 4.141327 6 7 8 9 10 6 C 0.000000 7 O 1.394625 0.000000 8 C 2.281728 1.394617 0.000000 9 C 2.285049 2.302793 1.484098 0.000000 10 C 3.524871 3.214329 2.976339 3.098585 0.000000 11 C 2.976170 3.213834 3.524279 3.415651 1.562210 12 H 4.613064 4.181407 3.166450 2.955180 2.212295 13 H 5.034261 5.263852 4.441988 3.375323 3.467793 14 H 4.441882 5.263818 5.034420 3.827468 3.983573 15 H 3.166279 4.181079 4.612865 3.906324 3.549525 16 H 2.232132 3.304764 3.322718 2.153318 4.127737 17 O 1.188707 2.270312 3.411501 3.443649 4.325012 18 O 3.411506 2.270310 1.188708 2.435049 3.420780 19 H 3.322709 3.304758 2.232137 1.060176 3.590161 20 H 3.340322 2.624198 2.406949 3.042189 1.079113 21 H 4.555138 4.188669 3.956597 4.141472 1.085845 22 H 2.406377 2.623034 3.339051 3.515564 2.198924 23 H 3.956181 4.187948 4.554517 4.483709 2.160168 11 12 13 14 15 11 C 0.000000 12 H 3.549519 0.000000 13 H 3.983667 2.424865 0.000000 14 H 3.467819 4.244343 2.460326 0.000000 15 H 2.212281 4.932043 4.244312 2.424829 0.000000 16 H 3.590212 4.539670 3.865755 2.900711 2.741556 17 O 3.420803 5.689805 5.965671 4.956162 3.204579 18 O 4.324312 3.204789 4.956406 5.965876 5.689554 19 H 4.127470 2.741169 2.900655 3.866293 4.539904 20 H 2.198925 2.493525 4.219686 4.856727 4.220027 21 H 2.160175 2.565802 3.895717 4.546092 4.194157 22 H 1.079102 4.219670 4.856500 4.219640 2.493688 23 H 1.085844 4.194522 4.546687 3.895954 2.565596 16 17 18 19 20 16 H 0.000000 17 O 2.822350 0.000000 18 O 4.456889 4.481400 0.000000 19 H 2.655006 4.456877 2.822351 0.000000 20 H 4.414863 4.183762 2.639719 3.639992 0.000000 21 H 5.139022 5.265699 4.209700 4.525730 1.722850 22 H 3.639807 2.639645 4.182377 4.414057 2.349746 23 H 4.525788 4.209331 5.264968 5.138954 2.865769 21 22 23 21 H 0.000000 22 H 2.866048 0.000000 23 H 2.232274 1.722816 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1679575 0.8632561 0.6692519 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2509566406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000186 0.000000 0.000230 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.621590794 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-02 3.78D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-04 3.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.68D-06 3.10D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.42D-10 2.16D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-12 1.78D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.13D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009187878 0.001997305 0.005945096 2 6 0.000370716 0.000783024 0.000148536 3 6 0.000368029 -0.000785368 0.000146221 4 6 0.009184503 -0.001997045 0.005945529 5 6 -0.009513298 0.000350811 -0.008006726 6 6 -0.003331365 0.000058270 -0.002081466 7 8 -0.000850303 -0.000000756 0.000357535 8 6 -0.003331083 -0.000058984 -0.002081225 9 6 -0.009512943 -0.000350091 -0.008005710 10 6 0.002696180 0.000101320 0.002246167 11 6 0.002704718 -0.000097905 0.002247684 12 1 0.001196890 0.000222322 0.000808982 13 1 -0.000063271 0.000038686 -0.000063914 14 1 -0.000063751 -0.000038816 -0.000064338 15 1 0.001196194 -0.000222240 0.000809182 16 1 -0.000431954 0.000016691 -0.000349511 17 8 0.000524277 -0.000233379 0.000969421 18 8 0.000526920 0.000231939 0.000971575 19 1 -0.000431693 -0.000016618 -0.000349180 20 1 0.000100745 -0.000063148 -0.000358464 21 1 -0.000315637 0.000006091 0.000561286 22 1 0.000102102 0.000062592 -0.000357392 23 1 -0.000313855 -0.000004701 0.000560712 ------------------------------------------------------------------- Cartesian Forces: Max 0.009513298 RMS 0.003005830 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 = 0.000000443 at pt 45 Maximum DWI gradient std dev = 0.003648332 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.52466 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598699 1.408114 0.210822 2 6 0 2.356985 0.727446 -0.640614 3 6 0 2.356858 -0.728054 -0.640286 4 6 0 1.598335 -1.408229 0.211341 5 6 0 -0.477795 -0.660871 -1.265967 6 6 0 -1.413552 -1.140731 -0.218025 7 8 0 -1.911920 0.000073 0.410686 8 6 0 -1.413404 1.140798 -0.218035 9 6 0 -0.477730 0.660798 -1.265996 10 6 0 1.028625 0.781429 1.467134 11 6 0 1.028122 -0.780959 1.467298 12 1 0 1.474626 2.470632 0.110264 13 1 0 2.858563 1.230407 -1.445512 14 1 0 2.858450 -1.231465 -1.444894 15 1 0 1.474083 -2.470765 0.111188 16 1 0 -0.006504 -1.327706 -1.942250 17 8 0 -1.745264 -2.240942 0.085590 18 8 0 -1.744964 2.241061 0.085563 19 1 0 -0.006400 1.327557 -1.942325 20 1 0 0.049756 1.174350 1.695270 21 1 0 1.670061 1.116780 2.276616 22 1 0 0.048925 -1.173206 1.695141 23 1 0 1.668999 -1.116544 2.277124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327874 0.000000 3 C 2.421241 1.455501 0.000000 4 C 2.816343 2.421257 1.327879 0.000000 5 C 3.282291 3.217836 2.903662 2.655429 0.000000 6 C 3.969154 4.229140 3.816360 3.054076 1.484618 7 O 3.787740 4.456216 4.456140 3.787473 2.303199 8 C 3.054201 3.816447 4.229159 3.968939 2.284630 9 C 2.655377 2.903645 3.217968 3.282293 1.321669 10 C 1.515269 2.491998 2.912724 2.587699 3.437931 11 C 2.587727 2.912809 2.492037 1.515269 3.122971 12 H 1.074453 2.093101 3.401948 3.882149 3.938562 13 H 2.088607 1.073504 2.176159 3.360913 3.839330 14 H 3.360914 2.176159 1.073504 2.088599 3.389413 15 H 3.882159 3.401952 2.093094 1.074454 2.997016 16 H 3.833680 3.391753 2.764087 2.686996 1.060256 17 O 4.951099 5.115384 4.432058 3.448026 2.435120 18 O 3.448126 4.432194 5.115413 4.950837 3.442899 19 H 2.686796 2.764086 3.392025 3.833794 2.152561 20 H 2.158115 3.313516 3.794297 3.357062 3.523532 21 H 2.087456 3.022197 3.519008 3.262848 4.508129 22 H 3.356816 3.794123 3.313447 2.158141 3.050915 23 H 3.263195 3.519492 3.022475 2.087470 4.167716 6 7 8 9 10 6 C 0.000000 7 O 1.394662 0.000000 8 C 2.281529 1.394654 0.000000 9 C 2.284626 2.303198 1.484624 0.000000 10 C 3.535349 3.220777 2.988720 3.123084 0.000000 11 C 2.988566 3.220294 3.534763 3.437608 1.562387 12 H 4.635870 4.202691 3.196398 2.996879 2.212107 13 H 5.037856 5.264666 4.445721 3.389326 3.468971 14 H 4.445609 5.264626 5.038010 3.839630 3.984960 15 H 3.196218 4.202352 4.635661 3.938641 3.551589 16 H 2.233315 3.306042 3.323521 2.152561 4.140512 17 O 1.188562 2.270597 3.411522 3.442895 4.328724 18 O 3.411527 2.270595 1.188563 2.435123 3.425209 19 H 3.323512 3.306037 2.233319 1.060255 3.604711 20 H 3.340894 2.622453 2.408880 3.051406 1.079175 21 H 4.563799 4.190384 3.966311 4.167856 1.085892 22 H 2.408340 2.621321 3.339650 3.522679 2.198271 23 H 3.965915 4.189679 4.563181 4.507892 2.160663 11 12 13 14 15 11 C 0.000000 12 H 3.551584 0.000000 13 H 3.985043 2.423608 0.000000 14 H 3.468993 4.247235 2.461873 0.000000 15 H 2.212094 4.941397 4.247208 2.423577 0.000000 16 H 3.604775 4.564420 3.872893 2.909396 2.777649 17 O 3.425250 5.706770 5.965716 4.955361 3.227642 18 O 4.328025 3.227859 4.955610 5.965916 5.706507 19 H 4.140242 2.777261 2.909343 3.873422 4.564646 20 H 2.198273 2.494563 4.213912 4.851530 4.221953 21 H 2.160669 2.562067 3.908924 4.558087 4.194992 22 H 1.079165 4.221612 4.851301 4.213863 2.494723 23 H 1.085890 4.195342 4.558647 3.909145 2.561871 16 17 18 19 20 16 H 0.000000 17 O 2.823017 0.000000 18 O 4.457618 4.482002 0.000000 19 H 2.655263 4.457609 2.823017 0.000000 20 H 4.415315 4.180597 2.636294 3.641254 0.000000 21 H 5.156085 5.266815 4.210358 4.544712 1.722401 22 H 3.641093 2.636253 4.179234 4.414525 2.347556 23 H 4.544779 4.210022 5.266079 5.156000 2.865083 21 22 23 21 H 0.000000 22 H 2.865350 0.000000 23 H 2.233324 1.722369 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1638489 0.8579987 0.6668795 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8782356370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000206 0.000000 0.000233 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.623652253 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.05D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-06 3.13D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-10 2.18D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-12 1.79D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.87D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008479989 0.001636938 0.005513910 2 6 0.000423292 0.000627817 0.000177011 3 6 0.000420830 -0.000629923 0.000174926 4 6 0.008477134 -0.001636740 0.005514381 5 6 -0.008956276 0.000257808 -0.007478137 6 6 -0.003238219 0.000023162 -0.002070407 7 8 -0.000917690 -0.000000709 0.000071013 8 6 -0.003237948 -0.000023787 -0.002070114 9 6 -0.008955850 -0.000257129 -0.007477192 10 6 0.002840444 0.000078749 0.002328184 11 6 0.002847943 -0.000075597 0.002329715 12 1 0.001143632 0.000181168 0.000772664 13 1 -0.000030238 0.000036136 -0.000038548 14 1 -0.000030712 -0.000036252 -0.000038945 15 1 0.001142992 -0.000181104 0.000772833 16 1 -0.000473843 0.000012222 -0.000387498 17 8 0.000397905 -0.000192735 0.000937500 18 8 0.000400181 0.000191359 0.000939546 19 1 -0.000473608 -0.000012153 -0.000387208 20 1 0.000127667 -0.000063670 -0.000313146 21 1 -0.000259015 0.000015708 0.000521079 22 1 0.000128842 0.000063191 -0.000312188 23 1 -0.000257450 -0.000014461 0.000520622 ------------------------------------------------------------------- Cartesian Forces: Max 0.008956276 RMS 0.002819867 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 = 0.000000241 at pt 33 Maximum DWI gradient std dev = 0.003413031 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.80521 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613324 1.410730 0.220354 2 6 0 2.357790 0.728483 -0.640280 3 6 0 2.357659 -0.729094 -0.639955 4 6 0 1.612956 -1.410845 0.220874 5 6 0 -0.493392 -0.660300 -1.278933 6 6 0 -1.419228 -1.140674 -0.221698 7 8 0 -1.913215 0.000072 0.410609 8 6 0 -1.419079 1.140739 -0.221707 9 6 0 -0.493326 0.660229 -1.278960 10 6 0 1.033813 0.781493 1.471289 11 6 0 1.033323 -0.781018 1.471457 12 1 0 1.498157 2.474871 0.126168 13 1 0 2.858132 1.231162 -1.446125 14 1 0 2.858008 -1.232223 -1.445515 15 1 0 1.497601 -2.475002 0.127095 16 1 0 -0.016549 -1.327779 -1.950856 17 8 0 -1.744827 -2.241208 0.086828 18 8 0 -1.744524 2.241325 0.086803 19 1 0 -0.016440 1.327632 -1.950926 20 1 0 0.052064 1.173191 1.689300 21 1 0 1.665757 1.117497 2.287977 22 1 0 0.051259 -1.172054 1.689188 23 1 0 1.664724 -1.117235 2.288474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326794 0.000000 3 C 2.423430 1.457577 0.000000 4 C 2.821575 2.423446 1.326799 0.000000 5 C 3.312896 3.235095 2.922588 2.692478 0.000000 6 C 3.987661 4.234953 3.822200 3.076199 1.485152 7 O 3.802977 4.458300 4.458222 3.802705 2.303593 8 C 3.076326 3.822290 4.234969 3.987442 2.284374 9 C 2.692428 2.922573 3.235222 3.312895 1.320530 10 C 1.515457 2.492880 2.914069 2.589458 3.460469 11 C 2.589482 2.914145 2.492915 1.515458 3.148027 12 H 1.074491 2.091957 3.404568 3.888565 3.971130 13 H 2.087808 1.073506 2.177840 3.362968 3.852051 14 H 3.362969 2.177840 1.073505 2.087801 3.403928 15 H 3.888573 3.404571 2.091951 1.074491 3.038768 16 H 3.856173 3.403427 2.777364 2.716358 1.060371 17 O 4.963029 5.116563 4.432279 3.461528 2.435295 18 O 3.461628 4.432417 5.116588 4.962760 3.442382 19 H 2.716154 2.777362 3.403691 3.856281 2.151960 20 H 2.156793 3.307730 3.789444 3.357067 3.531235 21 H 2.088971 3.033964 3.530074 3.266224 4.532697 22 H 3.356828 3.789268 3.307659 2.156818 3.060765 23 H 3.266554 3.530527 3.034224 2.088985 4.194359 6 7 8 9 10 6 C 0.000000 7 O 1.394682 0.000000 8 C 2.281413 1.394674 0.000000 9 C 2.284371 2.303592 1.485157 0.000000 10 C 3.546596 3.228102 3.001995 3.148131 0.000000 11 C 3.001854 3.227629 3.546016 3.460151 1.562511 12 H 4.658789 4.224097 3.226638 3.038637 2.211899 13 H 5.041888 5.265814 4.449933 3.403847 3.470108 14 H 4.449816 5.265769 5.042036 3.852344 3.986287 15 H 3.226450 4.223747 4.658570 3.971204 3.553409 16 H 2.234391 3.307121 3.324248 2.151961 4.154921 17 O 1.188435 2.270798 3.411579 3.442378 4.332932 18 O 3.411584 2.270797 1.188437 2.435296 3.430316 19 H 3.324241 3.307116 2.234395 1.060370 3.621168 20 H 3.342242 2.621752 2.411900 3.061233 1.079253 21 H 4.573285 4.193113 3.976842 4.194494 1.085924 22 H 2.411390 2.620650 3.341023 3.530403 2.197553 23 H 3.976465 4.192422 4.572669 4.532455 2.161252 11 12 13 14 15 11 C 0.000000 12 H 3.553405 0.000000 13 H 3.986362 2.422488 0.000000 14 H 3.470128 4.249933 2.463385 0.000000 15 H 2.211887 4.949873 4.249908 2.422460 0.000000 16 H 3.621244 4.590045 3.881588 2.920202 2.815432 17 O 3.430375 5.723626 5.966115 4.955020 3.251096 18 O 4.332235 3.251319 4.955273 5.966308 5.723350 19 H 4.154649 2.815045 2.920153 3.882106 4.590264 20 H 2.197557 2.495784 4.208119 4.846277 4.223668 21 H 2.161259 2.558119 3.921505 4.569640 4.195681 22 H 1.079243 4.223341 4.846047 4.208067 2.495939 23 H 1.085922 4.196015 4.570167 3.921712 2.557933 16 17 18 19 20 16 H 0.000000 17 O 2.823730 0.000000 18 O 4.458302 4.482533 0.000000 19 H 2.655411 4.458294 2.823729 0.000000 20 H 4.417046 4.177901 2.633749 3.644144 0.000000 21 H 5.174673 5.268591 4.211671 4.565331 1.722069 22 H 3.644005 2.633738 4.176558 4.416271 2.345246 23 H 4.565406 4.211366 5.267851 5.174573 2.864565 21 22 23 21 H 0.000000 22 H 2.864821 0.000000 23 H 2.234733 1.722039 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1598132 0.8526092 0.6644548 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4932807306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000222 0.000000 0.000233 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.625585552 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.23D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-02 3.78D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.85D-04 3.36D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.71D-06 3.15D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-08 2.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.38D-10 2.20D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-12 1.80D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.69D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007788929 0.001325077 0.005087053 2 6 0.000463501 0.000505349 0.000218968 3 6 0.000461243 -0.000507214 0.000217126 4 6 0.007786500 -0.001324908 0.005087552 5 6 -0.008395898 0.000188345 -0.006949215 6 6 -0.003108443 -0.000001711 -0.002021955 7 8 -0.000985908 -0.000000671 -0.000185305 8 6 -0.003108170 0.000001152 -0.002021612 9 6 -0.008395420 -0.000187707 -0.006948326 10 6 0.002947386 0.000061430 0.002370921 11 6 0.002953905 -0.000058534 0.002372444 12 1 0.001073383 0.000142946 0.000724661 13 1 -0.000009467 0.000032584 -0.000020670 14 1 -0.000009926 -0.000032688 -0.000021034 15 1 0.001072801 -0.000142898 0.000724802 16 1 -0.000499840 0.000009098 -0.000410186 17 8 0.000281637 -0.000147193 0.000877626 18 8 0.000283587 0.000145874 0.000879552 19 1 -0.000499627 -0.000009032 -0.000409929 20 1 0.000151215 -0.000062340 -0.000266480 21 1 -0.000202488 0.000022045 0.000479997 22 1 0.000152222 0.000061931 -0.000265630 23 1 -0.000201123 -0.000020936 0.000479641 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395898 RMS 0.002635084 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 = 0.000000109 at pt 33 Maximum DWI gradient std dev = 0.003295423 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.08577 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627669 1.412981 0.229761 2 6 0 2.358729 0.729367 -0.639844 3 6 0 2.358594 -0.729982 -0.639522 4 6 0 1.627296 -1.413096 0.230282 5 6 0 -0.509016 -0.659839 -1.291817 6 6 0 -1.425034 -1.140647 -0.225513 7 8 0 -1.914697 0.000071 0.410187 8 6 0 -1.424885 1.140712 -0.225522 9 6 0 -0.508949 0.659769 -1.291843 10 6 0 1.039547 0.781538 1.475795 11 6 0 1.039069 -0.781058 1.475965 12 1 0 1.521634 2.478649 0.142032 13 1 0 2.858033 1.231882 -1.446433 14 1 0 2.857899 -1.232945 -1.445831 15 1 0 1.521065 -2.478778 0.142963 16 1 0 -0.027829 -1.327811 -1.960369 17 8 0 -1.744517 -2.241429 0.088051 18 8 0 -1.744211 2.241544 0.088029 19 1 0 -0.027715 1.327666 -1.960434 20 1 0 0.055062 1.171992 1.683942 21 1 0 1.662354 1.118351 2.299166 22 1 0 0.054281 -1.170863 1.683848 23 1 0 1.661348 -1.118065 2.299654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325892 0.000000 3 C 2.425324 1.459349 0.000000 4 C 2.826078 2.425337 1.325896 0.000000 5 C 3.343233 3.252526 2.941700 2.729105 0.000000 6 C 4.005907 4.240930 3.828301 3.098176 1.485688 7 O 3.818013 4.460561 4.460480 3.817738 2.303962 8 C 3.098305 3.828394 4.240943 4.005683 2.284247 9 C 2.729055 2.941687 3.252650 3.343229 1.319608 10 C 1.515654 2.493770 2.915329 2.590979 3.483575 11 C 2.591000 2.915396 2.493800 1.515655 3.173623 12 H 1.074517 2.090943 3.406852 3.894180 4.003695 13 H 2.087156 1.073505 2.179325 3.364818 3.865170 14 H 3.364818 2.179325 1.073505 2.087150 3.418814 15 H 3.894187 3.406855 2.090939 1.074518 3.080319 16 H 3.879341 3.416347 2.792320 2.746938 1.060513 17 O 4.974578 5.117820 4.432759 3.474980 2.435554 18 O 3.475079 4.432899 5.117841 4.974303 3.442049 19 H 2.746730 2.792317 3.416605 3.879442 2.151482 20 H 2.155414 3.301935 3.784474 3.356743 3.539623 21 H 2.090561 3.045328 3.540759 3.269516 4.557628 22 H 3.356512 3.784296 3.301860 2.155437 3.071324 23 H 3.269829 3.541185 3.045573 2.090574 4.221269 6 7 8 9 10 6 C 0.000000 7 O 1.394677 0.000000 8 C 2.281359 1.394670 0.000000 9 C 2.284244 2.303961 1.485693 0.000000 10 C 3.558568 3.236320 3.016108 3.173718 0.000000 11 C 3.015980 3.235858 3.557994 3.483260 1.562596 12 H 4.681586 4.245424 3.256861 3.080193 2.211677 13 H 5.046207 5.267195 4.454472 3.418739 3.471183 14 H 4.454347 5.267144 5.046349 3.865456 3.987536 15 H 3.256666 4.245064 4.681358 4.003761 3.554992 16 H 2.235383 3.308033 3.324915 2.151483 4.170836 17 O 1.188323 2.270915 3.411651 3.442046 4.337646 18 O 3.411657 2.270914 1.188324 2.435555 3.436105 19 H 3.324909 3.308029 2.235387 1.060512 3.639364 20 H 3.344399 2.622175 2.416045 3.071770 1.079347 21 H 4.583562 4.196914 3.988182 4.221398 1.085943 22 H 2.415563 2.621101 3.343202 3.538810 2.196795 23 H 3.987823 4.196237 4.582948 4.557382 2.161914 11 12 13 14 15 11 C 0.000000 12 H 3.554988 0.000000 13 H 3.987602 2.421489 0.000000 14 H 3.471201 4.252393 2.464828 0.000000 15 H 2.211667 4.957428 4.252372 2.421464 0.000000 16 H 3.639451 4.616282 3.891575 2.932777 2.854436 17 O 3.436181 5.740191 5.966741 4.955004 3.274657 18 O 4.336950 3.274886 4.955263 5.966927 5.739903 19 H 4.170561 2.854051 2.932731 3.892083 4.616494 20 H 2.196799 2.497133 4.202318 4.840981 4.225152 21 H 2.161920 2.554103 3.933452 4.580712 4.196250 22 H 1.079338 4.224839 4.840751 4.202264 2.497284 23 H 1.085941 4.196571 4.581209 3.933648 2.553926 16 17 18 19 20 16 H 0.000000 17 O 2.824489 0.000000 18 O 4.458945 4.482973 0.000000 19 H 2.655476 4.458939 2.824488 0.000000 20 H 4.420055 4.175739 2.632159 3.648638 0.000000 21 H 5.194619 5.271045 4.213712 4.587410 1.721850 22 H 3.648519 2.632176 4.174414 4.419294 2.342855 23 H 4.587495 4.213436 5.270302 5.194504 2.864195 21 22 23 21 H 0.000000 22 H 2.864440 0.000000 23 H 2.236417 1.721821 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1558610 0.8471036 0.6619804 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1003432167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000234 0.000000 0.000230 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.627391255 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.86D-04 3.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-06 3.15D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-08 2.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-10 2.22D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-12 1.81D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.58D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007127464 0.001062501 0.004673986 2 6 0.000494000 0.000409221 0.000268505 3 6 0.000491932 -0.000410850 0.000266912 4 6 0.007125378 -0.001062337 0.004674508 5 6 -0.007846581 0.000136469 -0.006433768 6 6 -0.002956885 -0.000018105 -0.001948744 7 8 -0.001048367 -0.000000641 -0.000401395 8 6 -0.002956607 0.000017593 -0.001948359 9 6 -0.007846070 -0.000135873 -0.006432927 10 6 0.003020216 0.000049056 0.002382206 11 6 0.003025813 -0.000046402 0.002383691 12 1 0.000992982 0.000109548 0.000669672 13 1 0.000002092 0.000028527 -0.000008636 14 1 0.000001655 -0.000028623 -0.000008963 15 1 0.000992459 -0.000109513 0.000669792 16 1 -0.000513396 0.000006840 -0.000420820 17 8 0.000179015 -0.000102092 0.000796845 18 8 0.000180681 0.000100822 0.000798647 19 1 -0.000513202 -0.000006776 -0.000420591 20 1 0.000170922 -0.000059766 -0.000220414 21 1 -0.000148227 0.000025875 0.000439894 22 1 0.000171776 0.000059423 -0.000219664 23 1 -0.000147049 -0.000024896 0.000439624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007846581 RMS 0.002455812 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 = 0.000000030 at pt 24 Maximum DWI gradient std dev = 0.003232416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 3.36632 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641733 1.414909 0.239037 2 6 0 2.359797 0.730127 -0.639277 3 6 0 2.359658 -0.730745 -0.638958 4 6 0 1.641356 -1.415024 0.239559 5 6 0 -0.524674 -0.659464 -1.304615 6 6 0 -1.430945 -1.140642 -0.229444 7 8 0 -1.916377 0.000070 0.409436 8 6 0 -1.430795 1.140705 -0.229452 9 6 0 -0.524606 0.659395 -1.304639 10 6 0 1.045828 0.781571 1.480636 11 6 0 1.045360 -0.781085 1.480809 12 1 0 1.544822 2.481968 0.157694 13 1 0 2.858130 1.232553 -1.446519 14 1 0 2.857986 -1.233618 -1.445924 15 1 0 1.544242 -2.482096 0.158628 16 1 0 -0.040213 -1.327812 -1.970677 17 8 0 -1.744330 -2.241601 0.089228 18 8 0 -1.744022 2.241714 0.089209 19 1 0 -0.040094 1.327669 -1.970736 20 1 0 0.058760 1.170770 1.679268 21 1 0 1.659919 1.119307 2.310160 22 1 0 0.058000 -1.169647 1.679191 23 1 0 1.658937 -1.118997 2.310640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325133 0.000000 3 C 2.426959 1.460873 0.000000 4 C 2.829933 2.426970 1.325137 0.000000 5 C 3.373308 3.270140 2.961006 2.765327 0.000000 6 C 4.023887 4.247054 3.834631 3.119981 1.486221 7 O 3.832877 4.463009 4.462925 3.832598 2.304299 8 C 3.120112 3.834726 4.247065 4.023659 2.284216 9 C 2.765278 2.960995 3.270260 3.373300 1.318860 10 C 1.515846 2.494633 2.916493 2.592287 3.507233 11 C 2.592306 2.916552 2.494660 1.515847 3.199748 12 H 1.074534 2.090046 3.408833 3.899047 4.036058 13 H 2.086618 1.073502 2.180635 3.366461 3.878560 14 H 3.366462 2.180635 1.073502 2.086613 3.433950 15 H 3.899054 3.408836 2.090042 1.074534 3.121455 16 H 3.903114 3.430422 2.808798 2.778565 1.060674 17 O 4.985773 5.119155 4.433470 3.488366 2.435881 18 O 3.488465 4.433612 5.119173 4.985491 3.441858 19 H 2.778353 2.808793 3.430672 3.903209 2.151100 20 H 2.153990 3.296148 3.779427 3.356143 3.548762 21 H 2.092191 3.056218 3.551004 3.272700 4.582912 22 H 3.355918 3.779247 3.296070 2.154011 3.082677 23 H 3.272998 3.551405 3.056449 2.092204 4.248459 6 7 8 9 10 6 C 0.000000 7 O 1.394645 0.000000 8 C 2.281347 1.394638 0.000000 9 C 2.284213 2.304298 1.486225 0.000000 10 C 3.571229 3.245438 3.031013 3.199835 0.000000 11 C 3.030897 3.244985 3.570661 3.506922 1.562656 12 H 4.704081 4.266508 3.286818 3.121334 2.211453 13 H 5.050692 5.268728 4.459211 3.433881 3.472183 14 H 4.459081 5.268671 5.050828 3.878839 3.988691 15 H 3.286615 4.266138 4.703843 4.036118 3.556352 16 H 2.236305 3.308806 3.325531 2.151101 4.188143 17 O 1.188222 2.270952 3.411723 3.441856 4.342875 18 O 3.411728 2.270951 1.188224 2.435881 3.442579 19 H 3.325526 3.308802 2.236308 1.060673 3.659155 20 H 3.347391 2.623771 2.421341 3.083103 1.079460 21 H 4.594606 4.201825 4.000326 4.248581 1.085949 22 H 2.420885 2.622724 3.346215 3.547966 2.196014 23 H 3.999984 4.201162 4.593993 4.582661 2.162630 11 12 13 14 15 11 C 0.000000 12 H 3.556349 0.000000 13 H 3.988750 2.420602 0.000000 14 H 3.472200 4.254595 2.466171 0.000000 15 H 2.211444 4.964065 4.254576 2.420580 0.000000 16 H 3.659253 4.642922 3.902641 2.946828 2.894272 17 O 3.442670 5.756328 5.967487 4.955203 3.298084 18 O 4.342179 3.298319 4.955468 5.967666 5.756029 19 H 4.187866 2.893887 2.946787 3.903138 4.643126 20 H 2.196020 2.498562 4.196526 4.835657 4.226397 21 H 2.162637 2.550138 3.944765 4.591274 4.196734 22 H 1.079451 4.226096 4.835427 4.196470 2.498710 23 H 1.085947 4.197041 4.591742 3.944950 2.549970 16 17 18 19 20 16 H 0.000000 17 O 2.825284 0.000000 18 O 4.459552 4.483314 0.000000 19 H 2.655481 4.459547 2.825282 0.000000 20 H 4.424342 4.174162 2.631584 3.654712 0.000000 21 H 5.215784 5.274197 4.216543 4.610806 1.721738 22 H 3.654613 2.631627 4.172853 4.423593 2.340416 23 H 4.610899 4.216294 5.273449 5.215655 2.863953 21 22 23 21 H 0.000000 22 H 2.864189 0.000000 23 H 2.238305 1.721712 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1519977 0.8414971 0.6594575 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.7024137914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000243 0.000000 0.000227 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.629072824 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.87D-04 3.35D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D-06 3.12D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-08 2.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-10 2.24D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-12 1.81D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.52D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006502202 0.000845675 0.004279969 2 6 0.000516788 0.000333724 0.000320732 3 6 0.000514905 -0.000335133 0.000319384 4 6 0.006500392 -0.000845502 0.004280508 5 6 -0.007317034 0.000097710 -0.005940000 6 6 -0.002794152 -0.000028043 -0.001860258 7 8 -0.001099291 -0.000000616 -0.000573073 8 6 -0.002793867 0.000027564 -0.001859837 9 6 -0.007316507 -0.000097157 -0.005939202 10 6 0.003061558 0.000040671 0.002368434 11 6 0.003066294 -0.000038239 0.002369854 12 1 0.000907883 0.000081712 0.000611468 13 1 0.000007261 0.000024371 -0.000000816 14 1 0.000006854 -0.000024462 -0.000001103 15 1 0.000907417 -0.000081687 0.000611571 16 1 -0.000517395 0.000005165 -0.000422159 17 8 0.000091383 -0.000061157 0.000701617 18 8 0.000092802 0.000059930 0.000703300 19 1 -0.000517219 -0.000005102 -0.000421954 20 1 0.000186633 -0.000056410 -0.000176247 21 1 -0.000097629 0.000027877 0.000401802 22 1 0.000187348 0.000056129 -0.000175592 23 1 -0.000096626 -0.000027019 0.000401602 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317034 RMS 0.002284420 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 = 0.000000030 at pt 71 Maximum DWI gradient std dev = 0.003182142 at pt 71 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 3.64688 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655512 1.416554 0.248174 2 6 0 2.360995 0.730786 -0.638558 3 6 0 2.360852 -0.731407 -0.638242 4 6 0 1.655131 -1.416669 0.248697 5 6 0 -0.540370 -0.659158 -1.317323 6 6 0 -1.436942 -1.140650 -0.233468 7 8 0 -1.918256 0.000069 0.408379 8 6 0 -1.436791 1.140712 -0.233475 9 6 0 -0.540301 0.659091 -1.317345 10 6 0 1.052650 0.781597 1.485799 11 6 0 1.052192 -0.781107 1.485976 12 1 0 1.567534 2.484849 0.173024 13 1 0 2.858319 1.233165 -1.446445 14 1 0 2.858165 -1.234233 -1.445858 15 1 0 1.566942 -2.484975 0.173961 16 1 0 -0.053591 -1.327794 -1.981678 17 8 0 -1.744262 -2.241724 0.090328 18 8 0 -1.743951 2.241835 0.090312 19 1 0 -0.053467 1.327653 -1.981732 20 1 0 0.063158 1.169535 1.675340 21 1 0 1.658503 1.120336 2.320947 22 1 0 0.062418 -1.168418 1.675278 23 1 0 1.657543 -1.120004 2.321421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324492 0.000000 3 C 2.428369 1.462193 0.000000 4 C 2.833223 2.428379 1.324495 0.000000 5 C 3.403125 3.287946 2.980514 2.801154 0.000000 6 C 4.041601 4.253316 3.841166 3.141589 1.486747 7 O 3.847585 4.465649 4.465562 3.847303 2.304604 8 C 3.141721 3.841264 4.253323 4.041370 2.284257 9 C 2.801105 2.980505 3.288062 3.403114 1.318249 10 C 1.516024 2.495444 2.917554 2.593410 3.531427 11 C 2.593427 2.917607 2.495469 1.516025 3.226392 12 H 1.074542 2.089254 3.410544 3.903235 4.068068 13 H 2.086171 1.073498 2.181790 3.367905 3.892127 14 H 3.367906 2.181790 1.073497 2.086166 3.449243 15 H 3.903240 3.410546 2.089251 1.074542 3.162009 16 H 3.927431 3.445569 2.826665 2.811085 1.060846 17 O 4.996636 5.120569 4.434392 3.501667 2.436257 18 O 3.501765 4.434536 5.120583 4.996348 3.441773 19 H 2.810870 2.826658 3.445813 3.927521 2.150798 20 H 2.152536 3.290392 3.774340 3.355315 3.558707 21 H 2.093835 3.066581 3.560765 3.275763 4.608541 22 H 3.355094 3.774158 3.290313 2.152556 3.094892 23 H 3.276047 3.561143 3.066799 2.093848 4.275939 6 7 8 9 10 6 C 0.000000 7 O 1.394587 0.000000 8 C 2.281362 1.394580 0.000000 9 C 2.284255 2.304603 1.486750 0.000000 10 C 3.584547 3.255442 3.046668 3.226471 0.000000 11 C 3.046563 3.254998 3.583983 3.531120 1.562703 12 H 4.726136 4.287220 3.316311 3.161892 2.211233 13 H 5.055252 5.270348 4.464058 3.449180 3.473098 14 H 4.463921 5.270284 5.055382 3.892398 3.989745 15 H 3.316101 4.286841 4.725889 4.068122 3.557514 16 H 2.237167 3.309466 3.326105 2.150799 4.206744 17 O 1.188130 2.270917 3.411782 3.441771 4.348623 18 O 3.411787 2.270917 1.188132 2.436257 3.449733 19 H 3.326101 3.309463 2.237170 1.060845 3.680413 20 H 3.351239 2.626565 2.427809 3.095299 1.079591 21 H 4.606395 4.207864 4.013270 4.276056 1.085944 22 H 2.427377 2.625540 3.350082 3.557927 2.195226 23 H 4.012944 4.207212 4.605783 4.608287 2.163388 11 12 13 14 15 11 C 0.000000 12 H 3.557511 0.000000 13 H 3.989797 2.419818 0.000000 14 H 3.473113 4.256533 2.467398 0.000000 15 H 2.211225 4.969824 4.256517 2.419799 0.000000 16 H 3.680522 4.669800 3.914615 2.962125 2.934617 17 O 3.449839 5.771943 5.968273 4.955526 3.321180 18 O 4.347927 3.321421 4.955798 5.968445 5.771633 19 H 4.206464 2.934233 2.962087 3.915101 4.669996 20 H 2.195233 2.500030 4.190765 4.830325 4.227404 21 H 2.163394 2.546320 3.955444 4.601304 4.197165 22 H 1.079582 4.227115 4.830095 4.190707 2.500174 23 H 1.085942 4.197461 4.601747 3.955620 2.546161 16 17 18 19 20 16 H 0.000000 17 O 2.826100 0.000000 18 O 4.460124 4.483559 0.000000 19 H 2.655447 4.460120 2.826098 0.000000 20 H 4.429905 4.173214 2.632069 3.662346 0.000000 21 H 5.238052 5.278060 4.220212 4.635393 1.721730 22 H 3.662265 2.632136 4.171919 4.429166 2.337953 23 H 4.635495 4.219989 5.277308 5.237910 2.863822 21 22 23 21 H 0.000000 22 H 2.864048 0.000000 23 H 2.240340 1.721706 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1482255 0.8358043 0.6568872 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.3016795881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000250 0.000000 0.000222 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.630635491 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 7.00D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 4.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-04 3.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-06 3.18D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-10 2.25D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-12 1.82D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.49D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005916243 0.000669129 0.003907949 2 6 0.000533387 0.000274146 0.000371803 3 6 0.000531686 -0.000275353 0.000370691 4 6 0.005914654 -0.000668937 0.003908502 5 6 -0.006812356 0.000068744 -0.005472632 6 6 -0.002627417 -0.000033398 -0.001763272 7 8 -0.001134249 -0.000000596 -0.000700397 8 6 -0.002627126 0.000032939 -0.001762823 9 6 -0.006811826 -0.000068235 -0.005471875 10 6 0.003073687 0.000035150 0.002334631 11 6 0.003077624 -0.000032917 0.002335961 12 1 0.000822203 0.000059397 0.000552915 13 1 0.000008358 0.000020406 0.000004178 14 1 0.000007986 -0.000020491 0.000003932 15 1 0.000821791 -0.000059380 0.000553006 16 1 -0.000514146 0.000003922 -0.000416458 17 8 0.000018557 -0.000026540 0.000597695 18 8 0.000019767 0.000025350 0.000599268 19 1 -0.000513986 -0.000003860 -0.000416273 20 1 0.000198415 -0.000052593 -0.000134834 21 1 -0.000051549 0.000028577 0.000366224 22 1 0.000199006 0.000052371 -0.000134270 23 1 -0.000050709 -0.000027832 0.000366081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812356 RMS 0.002122080 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 = 0.000000063 at pt 69 Maximum DWI gradient std dev = 0.003121471 at pt 71 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 3.92744 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668999 1.417955 0.257162 2 6 0 2.362323 0.731360 -0.637670 3 6 0 2.362176 -0.731984 -0.637357 4 6 0 1.668614 -1.418068 0.257687 5 6 0 -0.556107 -0.658908 -1.329935 6 6 0 -1.443007 -1.140666 -0.237569 7 8 0 -1.920327 0.000068 0.407052 8 6 0 -1.442856 1.140727 -0.237575 9 6 0 -0.556037 0.658841 -1.329955 10 6 0 1.060003 0.781621 1.491270 11 6 0 1.059553 -0.781126 1.491451 12 1 0 1.589623 2.487323 0.187923 13 1 0 2.858526 1.233714 -1.446255 14 1 0 2.858362 -1.234784 -1.445674 15 1 0 1.589020 -2.487447 0.188863 16 1 0 -0.067869 -1.327765 -1.993282 17 8 0 -1.744306 -2.241801 0.091324 18 8 0 -1.743993 2.241910 0.091310 19 1 0 -0.067740 1.327626 -1.993331 20 1 0 0.068246 1.168299 1.672207 21 1 0 1.658141 1.121413 2.331518 22 1 0 0.067523 -1.167186 1.672160 23 1 0 1.657201 -1.121061 2.331987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323947 0.000000 3 C 2.429587 1.463344 0.000000 4 C 2.836023 2.429597 1.323950 0.000000 5 C 3.432686 3.305951 3.000230 2.836592 0.000000 6 C 4.059049 4.259706 3.847891 3.162976 1.487261 7 O 3.862140 4.468481 4.468391 3.861855 2.304879 8 C 3.163109 3.847992 4.259711 4.058813 2.284351 9 C 2.836543 3.000223 3.306063 3.432671 1.317750 10 C 1.516186 2.496188 2.918512 2.594373 3.556141 11 C 2.594388 2.918558 2.496210 1.516187 3.253538 12 H 1.074543 2.088558 3.412017 3.906813 4.099613 13 H 2.085797 1.073492 2.182807 3.369163 3.905799 14 H 3.369163 2.182807 1.073492 2.085793 3.464626 15 H 3.906818 3.412020 2.088555 1.074543 3.201855 16 H 3.952238 3.461721 2.845805 2.844361 1.061026 17 O 5.007191 5.122062 4.435506 3.514859 2.436666 18 O 3.514957 4.435652 5.122073 5.006897 3.441767 19 H 2.844142 2.845796 3.461958 3.952321 2.150561 20 H 2.151067 3.284698 3.769254 3.354302 3.569504 21 H 2.095473 3.076377 3.570009 3.278697 4.634510 22 H 3.354086 3.769071 3.284616 2.151086 3.108027 23 H 3.278969 3.570367 3.076584 2.095486 4.303718 6 7 8 9 10 6 C 0.000000 7 O 1.394505 0.000000 8 C 2.281392 1.394498 0.000000 9 C 2.284349 2.304878 1.487264 0.000000 10 C 3.598490 3.266301 3.063032 3.253609 0.000000 11 C 3.062937 3.265864 3.597929 3.555835 1.562748 12 H 4.747651 4.307459 3.345191 3.201743 2.211025 13 H 5.059821 5.272007 4.468942 3.464570 3.473921 14 H 4.468798 5.271937 5.059944 3.906063 3.990693 15 H 3.344974 4.307071 4.747396 4.099660 3.558502 16 H 2.237977 3.310037 3.326642 2.150562 4.226548 17 O 1.188045 2.270825 3.411824 3.441765 4.354892 18 O 3.411829 2.270824 1.188047 2.436666 3.457561 19 H 3.326638 3.310034 2.237980 1.061025 3.703022 20 H 3.355957 2.630552 2.435458 3.108417 1.079740 21 H 4.618910 4.215023 4.027008 4.303829 1.085930 22 H 2.435049 2.629549 3.354816 3.568738 2.194445 23 H 4.026697 4.214382 4.618299 4.634252 2.164174 11 12 13 14 15 11 C 0.000000 12 H 3.558500 0.000000 13 H 3.990739 2.419129 0.000000 14 H 3.473935 4.258218 2.468498 0.000000 15 H 2.211018 4.974771 4.258204 2.419113 0.000000 16 H 3.703141 4.696790 3.927366 2.978481 2.975215 17 O 3.457680 5.786971 5.969038 4.955906 3.343788 18 O 4.354195 3.344034 4.956183 5.969204 5.786650 19 H 4.226266 2.974831 2.978447 3.927842 4.696979 20 H 2.194452 2.501502 4.185062 4.825012 4.228185 21 H 2.164181 2.542716 3.965489 4.610789 4.197574 22 H 1.079732 4.227905 4.824783 4.185002 2.501642 23 H 1.085928 4.197858 4.611210 3.965658 2.542565 16 17 18 19 20 16 H 0.000000 17 O 2.826921 0.000000 18 O 4.460661 4.483712 0.000000 19 H 2.655391 4.460658 2.826919 0.000000 20 H 4.436741 4.172927 2.633646 3.671519 0.000000 21 H 5.261320 5.282644 4.224756 4.661063 1.721817 22 H 3.671455 2.633736 4.171644 4.436012 2.335485 23 H 4.661174 4.224557 5.281887 5.261165 2.863784 21 22 23 21 H 0.000000 22 H 2.864002 0.000000 23 H 2.242475 1.721795 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1445447 0.8300395 0.6542703 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.8998638230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000254 0.000000 0.000217 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.632085480 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 6.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 4.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-04 3.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-06 3.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-08 2.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-10 2.27D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-12 1.82D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.44D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005370729 0.000526841 0.003559510 2 6 0.000544873 0.000226853 0.000418928 3 6 0.000543353 -0.000227882 0.000418038 4 6 0.005369317 -0.000526624 0.003560075 5 6 -0.006335297 0.000047137 -0.005034123 6 6 -0.002461192 -0.000035699 -0.001662402 7 8 -0.001150316 -0.000000580 -0.000786279 8 6 -0.002460898 0.000035253 -0.001661932 9 6 -0.006334774 -0.000046672 -0.005033405 10 6 0.003058838 0.000031443 0.002284643 11 6 0.003062040 -0.000029382 0.002285864 12 1 0.000738888 0.000042090 0.000496097 13 1 0.000007128 0.000016805 0.000007409 14 1 0.000006794 -0.000016887 0.000007204 15 1 0.000738525 -0.000042077 0.000496180 16 1 -0.000505487 0.000003019 -0.000405570 17 8 -0.000040659 0.000000932 0.000490026 18 8 -0.000039622 -0.000002091 0.000491504 19 1 -0.000505341 -0.000002958 -0.000405403 20 1 0.000206443 -0.000048536 -0.000096719 21 1 -0.000010477 0.000028364 0.000333347 22 1 0.000206924 0.000048371 -0.000096241 23 1 -0.000009788 -0.000027721 0.000333248 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335297 RMS 0.001969235 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.003040836 at pt 71 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 4.20800 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682186 1.419144 0.265995 2 6 0 2.363781 0.731865 -0.636601 3 6 0 2.363630 -0.732491 -0.636290 4 6 0 1.681798 -1.419258 0.266522 5 6 0 -0.571888 -0.658703 -1.342448 6 6 0 -1.449128 -1.140685 -0.241731 7 8 0 -1.922572 0.000067 0.405490 8 6 0 -1.448976 1.140744 -0.241736 9 6 0 -0.571816 0.658637 -1.342466 10 6 0 1.067867 0.781648 1.497036 11 6 0 1.067425 -0.781147 1.497219 12 1 0 1.610981 2.489429 0.202319 13 1 0 2.858703 1.234199 -1.445974 14 1 0 2.858529 -1.235271 -1.445400 15 1 0 1.610368 -2.489552 0.203262 16 1 0 -0.082966 -1.327732 -2.005410 17 8 0 -1.744455 -2.241839 0.092189 18 8 0 -1.744141 2.241946 0.092178 19 1 0 -0.082832 1.327595 -2.005454 20 1 0 0.074004 1.167070 1.669910 21 1 0 1.658853 1.122520 2.341868 22 1 0 0.073295 -1.165959 1.669875 23 1 0 1.657930 -1.122149 2.342332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323482 0.000000 3 C 2.430642 1.464355 0.000000 4 C 2.838402 2.430650 1.323485 0.000000 5 C 3.461992 3.324161 3.020161 2.871642 0.000000 6 C 4.076228 4.266220 3.854792 3.184120 1.487762 7 O 3.876534 4.471499 4.471407 3.876245 2.305128 8 C 3.184253 3.854895 4.266222 4.075988 2.284482 9 C 2.871592 3.020155 3.324269 3.461974 1.317340 10 C 1.516328 2.496853 2.919365 2.595199 3.581351 11 C 2.595212 2.919406 2.496873 1.516329 3.281166 12 H 1.074539 2.087948 3.413285 3.909856 4.130612 13 H 2.085482 1.073486 2.183702 3.370249 3.919534 14 H 3.370249 2.183702 1.073486 2.085479 3.480056 15 H 3.909860 3.413287 2.087945 1.074539 3.240905 16 H 3.977483 3.478814 2.866118 2.878270 1.061209 17 O 5.017457 5.123637 4.436798 3.527923 2.437092 18 O 3.528020 4.436945 5.123643 5.017157 3.441815 19 H 2.878046 2.866107 3.479043 3.977561 2.150379 20 H 2.149597 3.279097 3.764210 3.353146 3.581190 21 H 2.097088 3.085581 3.578714 3.281497 4.660809 22 H 3.352934 3.764026 3.279013 2.149614 3.122124 23 H 3.281758 3.579054 3.085779 2.097100 4.331798 6 7 8 9 10 6 C 0.000000 7 O 1.394403 0.000000 8 C 2.281429 1.394396 0.000000 9 C 2.284481 2.305127 1.487765 0.000000 10 C 3.613023 3.277967 3.080061 3.281229 0.000000 11 C 3.079976 3.277538 3.612465 3.581048 1.562795 12 H 4.768561 4.327148 3.373348 3.240797 2.210833 13 H 5.064353 5.273670 4.473814 3.480006 3.474651 14 H 4.473665 5.273593 5.064470 3.919790 3.991536 15 H 3.373125 4.326750 4.768297 4.130653 3.559341 16 H 2.238738 3.310535 3.327147 2.150380 4.247473 17 O 1.187965 2.270688 3.411845 3.441814 4.361677 18 O 3.411850 2.270688 1.187967 2.437092 3.466048 19 H 3.327144 3.310532 2.238741 1.061207 3.726876 20 H 3.361552 2.635710 2.444289 3.122499 1.079908 21 H 4.632129 4.223276 4.041527 4.331903 1.085909 22 H 2.443900 2.634724 3.360423 3.580436 2.193677 23 H 4.041229 4.222644 4.631518 4.660548 2.164981 11 12 13 14 15 11 C 0.000000 12 H 3.559339 0.000000 13 H 3.991577 2.418529 0.000000 14 H 3.474664 4.259665 2.469470 0.000000 15 H 2.210828 4.978982 4.259653 2.418515 0.000000 16 H 3.727004 4.723796 3.940796 2.995756 3.015863 17 O 3.466179 5.801378 5.969744 4.956292 3.365789 18 O 4.360979 3.366040 4.956575 5.969904 5.801046 19 H 4.247188 3.015481 2.995725 3.941263 4.723977 20 H 2.193686 2.502950 4.179448 4.819749 4.228753 21 H 2.164987 2.539370 3.974903 4.619718 4.197982 22 H 1.079900 4.228483 4.819520 4.179386 2.503087 23 H 1.085907 4.198257 4.620118 3.975065 2.539227 16 17 18 19 20 16 H 0.000000 17 O 2.827730 0.000000 18 O 4.461164 4.483785 0.000000 19 H 2.655327 4.461161 2.827728 0.000000 20 H 4.444845 4.173326 2.636332 3.682209 0.000000 21 H 5.285498 5.287955 4.230199 4.687721 1.721993 22 H 3.682160 2.636442 4.172052 4.444123 2.333029 23 H 4.687839 4.230020 5.287193 5.285332 2.863826 21 22 23 21 H 0.000000 22 H 2.864037 0.000000 23 H 2.244670 1.721972 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1409544 0.8242169 0.6516082 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.4984684524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000257 0.000000 0.000213 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.633429481 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 6.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-02 4.58D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.89D-04 3.07D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-06 3.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-08 2.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.28D-10 2.28D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-12 1.82D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.36D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004865586 0.000413069 0.003235446 2 6 0.000552026 0.000188947 0.000460163 3 6 0.000550682 -0.000189819 0.000459478 4 6 0.004864318 -0.000412826 0.003236022 5 6 -0.005886944 0.000031020 -0.004625495 6 6 -0.002298314 -0.000036055 -0.001560819 7 8 -0.001146032 -0.000000567 -0.000835264 8 6 -0.002298018 0.000035614 -0.001560331 9 6 -0.005886436 -0.000030598 -0.004624816 10 6 0.003019285 0.000028783 0.002221581 11 6 0.003021818 -0.000026869 0.002222677 12 1 0.000659902 0.000029065 0.000442388 13 1 0.000004793 0.000013655 0.000009619 14 1 0.000004499 -0.000013733 0.000009453 15 1 0.000659584 -0.000029054 0.000442467 16 1 -0.000492849 0.000002410 -0.000390959 17 8 -0.000087905 0.000021416 0.000382827 18 8 -0.000087007 -0.000022547 0.000384225 19 1 -0.000492716 -0.000002351 -0.000390808 20 1 0.000211046 -0.000044387 -0.000062262 21 1 0.000025352 0.000027510 0.000303169 22 1 0.000211429 0.000044276 -0.000061865 23 1 0.000025903 -0.000026959 0.000303105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886944 RMS 0.001825889 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 = 0.000000094 at pt 68 Maximum DWI gradient std dev = 0.002940136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 4.48856 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695064 1.420155 0.274665 2 6 0 2.365370 0.732310 -0.635342 3 6 0 2.365216 -0.732939 -0.635033 4 6 0 1.694673 -1.420267 0.275193 5 6 0 -0.587714 -0.658534 -1.354861 6 6 0 -1.455291 -1.140704 -0.245943 7 8 0 -1.924966 0.000066 0.403737 8 6 0 -1.455138 1.140763 -0.245947 9 6 0 -0.587641 0.658470 -1.354877 10 6 0 1.076219 0.781678 1.503079 11 6 0 1.075783 -0.781173 1.503265 12 1 0 1.631534 2.491210 0.216164 13 1 0 2.858821 1.234622 -1.445618 14 1 0 2.858639 -1.235697 -1.445049 15 1 0 1.630910 -2.491331 0.217110 16 1 0 -0.098810 -1.327701 -2.017990 17 8 0 -1.744703 -2.241843 0.092903 18 8 0 -1.744387 2.241948 0.092895 19 1 0 -0.098673 1.327565 -2.018029 20 1 0 0.080402 1.165855 1.668475 21 1 0 1.660642 1.123639 2.351991 22 1 0 0.079706 -1.164746 1.668451 23 1 0 1.659735 -1.123251 2.352452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323084 0.000000 3 C 2.431556 1.465249 0.000000 4 C 2.840422 2.431563 1.323087 0.000000 5 C 3.491042 3.342583 3.040310 2.906304 0.000000 6 C 4.093137 4.272852 3.861856 3.204998 1.488246 7 O 3.890749 4.474689 4.474594 3.890457 2.305355 8 C 3.205132 3.861961 4.272850 4.092893 2.284640 9 C 2.906254 3.040305 3.342687 3.491021 1.317003 10 C 1.516451 2.497437 2.920120 2.595911 3.607035 11 C 2.595922 2.920155 2.497455 1.516453 3.309252 12 H 1.074531 2.087416 3.414375 3.912432 4.161017 13 H 2.085216 1.073479 2.184489 3.371182 3.933304 14 H 3.371182 2.184489 1.073479 2.085213 3.495511 15 H 3.912435 3.414377 2.087414 1.074531 3.279105 16 H 4.003119 3.496791 2.887514 2.912703 1.061391 17 O 5.027451 5.125293 4.438256 3.540837 2.437522 18 O 3.540933 4.438404 5.125296 5.027145 3.441901 19 H 2.912475 2.887500 3.497013 4.003191 2.150243 20 H 2.148141 3.273624 3.759247 3.351885 3.593791 21 H 2.098664 3.094179 3.586867 3.284160 4.687430 22 H 3.351676 3.759062 3.273538 2.148157 3.137215 23 H 3.284411 3.587191 3.094368 2.098677 4.360178 6 7 8 9 10 6 C 0.000000 7 O 1.394287 0.000000 8 C 2.281467 1.394280 0.000000 9 C 2.284639 2.305354 1.488249 0.000000 10 C 3.628109 3.290377 3.097710 3.309309 0.000000 11 C 3.097633 3.289953 3.627553 3.606733 1.562851 12 H 4.788823 4.346224 3.400705 3.279000 2.210661 13 H 5.068822 5.275306 4.478645 3.495466 3.475290 14 H 4.478489 5.275224 5.068932 3.933553 3.992277 15 H 3.400478 4.345818 4.788551 4.161052 3.560054 16 H 2.239454 3.310977 3.327623 2.150244 4.269438 17 O 1.187890 2.270522 3.411845 3.441900 4.368968 18 O 3.411850 2.270521 1.187892 2.437521 3.475173 19 H 3.327620 3.310975 2.239457 1.061390 3.751875 20 H 3.368021 2.641993 2.454287 3.137575 1.080092 21 H 4.646026 4.232575 4.056805 4.360279 1.085882 22 H 2.453916 2.641022 3.366903 3.593046 2.192932 23 H 4.056519 4.231950 4.645413 4.687165 2.165797 11 12 13 14 15 11 C 0.000000 12 H 3.560053 0.000000 13 H 3.992313 2.418009 0.000000 14 H 3.475302 4.260897 2.470319 0.000000 15 H 2.210657 4.982541 4.260887 2.417997 0.000000 16 H 3.752013 4.750749 3.954831 3.013840 3.056409 17 O 3.475316 5.815149 5.970368 4.956650 3.387098 18 O 4.368268 3.387354 4.956939 5.970521 5.814807 19 H 4.269150 3.056027 3.013812 3.955289 4.750923 20 H 2.192941 2.504353 4.173957 4.814569 4.229130 21 H 2.165803 2.536307 3.983690 4.628085 4.198406 22 H 1.080085 4.228867 4.814341 4.173893 2.504486 23 H 1.085880 4.198672 4.628467 3.983846 2.536170 16 17 18 19 20 16 H 0.000000 17 O 2.828513 0.000000 18 O 4.461631 4.483791 0.000000 19 H 2.655267 4.461628 2.828510 0.000000 20 H 4.454207 4.174427 2.640130 3.694392 0.000000 21 H 5.310506 5.293990 4.236550 4.715279 1.722247 22 H 3.694357 2.640258 4.173159 4.453490 2.330601 23 H 4.715405 4.236391 5.293222 5.310330 2.863934 21 22 23 21 H 0.000000 22 H 2.864139 0.000000 23 H 2.246890 1.722228 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1374531 0.8183506 0.6489027 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.0989159163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000259 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.634674294 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 6.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-02 4.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-04 3.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-06 3.31D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.35D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-10 2.30D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-12 1.81D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.26D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004400025 0.000322637 0.002935911 2 6 0.000555304 0.000158295 0.000494381 3 6 0.000554131 -0.000159033 0.000493881 4 6 0.004398876 -0.000322366 0.002936500 5 6 -0.005467303 0.000019019 -0.004246732 6 6 -0.002140361 -0.000035254 -0.001460609 7 8 -0.001121261 -0.000000557 -0.000852772 8 6 -0.002140063 0.000034814 -0.001460109 9 6 -0.005466816 -0.000018641 -0.004246092 10 6 0.002957547 0.000026627 0.002147959 11 6 0.002959475 -0.000024834 0.002148923 12 1 0.000586444 0.000019530 0.000392635 13 1 0.000002142 0.000010973 0.000011287 14 1 0.000001888 -0.000011047 0.000011158 15 1 0.000586167 -0.000019519 0.000392714 16 1 -0.000477371 0.000002056 -0.000373812 17 8 -0.000125007 0.000035699 0.000279493 18 8 -0.000124217 -0.000036806 0.000280828 19 1 -0.000477250 -0.000001998 -0.000373675 20 1 0.000212578 -0.000040256 -0.000031662 21 1 0.000055887 0.000026214 0.000275585 22 1 0.000212874 0.000040196 -0.000031340 23 1 0.000056311 -0.000025745 0.000275548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467303 RMS 0.001691784 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 = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.002824805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 4.76912 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707629 1.421012 0.283166 2 6 0 2.367090 0.732706 -0.633891 3 6 0 2.366932 -0.733337 -0.633583 4 6 0 1.707234 -1.421124 0.283695 5 6 0 -0.603588 -0.658395 -1.367172 6 6 0 -1.461485 -1.140722 -0.250196 7 8 0 -1.927472 0.000065 0.401835 8 6 0 -1.461331 1.140779 -0.250198 9 6 0 -0.603513 0.658332 -1.367187 10 6 0 1.085027 0.781713 1.509382 11 6 0 1.084596 -0.781203 1.509571 12 1 0 1.651234 2.492705 0.229432 13 1 0 2.858869 1.234988 -1.445192 14 1 0 2.858678 -1.236066 -1.444627 15 1 0 1.650601 -2.492825 0.230382 16 1 0 -0.115343 -1.327675 -2.030961 17 8 0 -1.745044 -2.241821 0.093447 18 8 0 -1.744726 2.241923 0.093442 19 1 0 -0.115201 1.327541 -2.030996 20 1 0 0.087406 1.164661 1.667917 21 1 0 1.663498 1.124755 2.361887 22 1 0 0.086721 -1.163553 1.667904 23 1 0 1.662602 -1.124350 2.362346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322742 0.000000 3 C 2.432350 1.466043 0.000000 4 C 2.842136 2.432357 1.322744 0.000000 5 C 3.519840 3.361218 3.060680 2.940581 0.000000 6 C 4.109774 4.279596 3.869073 3.225592 1.488712 7 O 3.904758 4.478030 4.477932 3.904462 2.305564 8 C 3.225727 3.869179 4.279591 4.109525 2.284815 9 C 2.940531 3.060676 3.361319 3.519815 1.316726 10 C 1.516557 2.497941 2.920780 2.596525 3.633166 11 C 2.596534 2.920812 2.497957 1.516558 3.337769 12 H 1.074520 2.086953 3.415313 3.914606 4.190799 13 H 2.084989 1.073472 2.185180 3.371979 3.947099 14 H 3.371979 2.185180 1.073472 2.084986 3.510981 15 H 3.914609 3.415315 2.086951 1.074520 3.316426 16 H 4.029105 3.515600 2.909913 2.947567 1.061572 17 O 5.037190 5.127034 4.439870 3.553584 2.437943 18 O 3.553680 4.440020 5.127033 5.036878 3.442010 19 H 2.947336 2.909896 3.515817 4.029172 2.150146 20 H 2.146712 3.268312 3.754403 3.350552 3.607323 21 H 2.100191 3.102166 3.594463 3.286684 4.714360 22 H 3.350346 3.754217 3.268225 2.146727 3.153315 23 H 3.286927 3.594774 3.102348 2.100204 4.388854 6 7 8 9 10 6 C 0.000000 7 O 1.394161 0.000000 8 C 2.281501 1.394154 0.000000 9 C 2.284815 2.305563 1.488714 0.000000 10 C 3.643706 3.303450 3.115925 3.337820 0.000000 11 C 3.115857 3.303031 3.643151 3.632865 1.562916 12 H 4.808415 4.364644 3.427216 3.316324 2.210510 13 H 5.073211 5.276893 4.483415 3.510941 3.475843 14 H 4.483254 5.276805 5.073316 3.947342 3.992924 15 H 3.426983 4.364230 4.808134 4.190828 3.560662 16 H 2.240128 3.311375 3.328073 2.150146 4.292370 17 O 1.187819 2.270338 3.411828 3.442009 4.376749 18 O 3.411832 2.270337 1.187821 2.437942 3.484910 19 H 3.328070 3.311373 2.240131 1.061571 3.777930 20 H 3.375354 2.649336 2.465426 3.153664 1.080291 21 H 4.660567 4.242852 4.072813 4.388950 1.085850 22 H 2.465070 2.648378 3.374245 3.606586 2.192215 23 H 4.072538 4.242233 4.659952 4.714090 2.166615 11 12 13 14 15 11 C 0.000000 12 H 3.560661 0.000000 13 H 3.992956 2.417561 0.000000 14 H 3.475853 4.261939 2.471054 0.000000 15 H 2.210507 4.985530 4.261930 2.417550 0.000000 16 H 3.778076 4.777601 3.969421 3.032652 3.096741 17 O 3.485064 5.828287 5.970898 4.956962 3.407661 18 O 4.376045 3.407922 4.957257 5.971046 5.827936 19 H 4.292077 3.096358 3.032626 3.969870 4.777770 20 H 2.192224 2.505693 4.168621 4.809508 4.229337 21 H 2.166620 2.533536 3.991856 4.635890 4.198853 22 H 1.080285 4.229081 4.809279 4.168555 2.505824 23 H 1.085848 4.199112 4.636257 3.992007 2.533405 16 17 18 19 20 16 H 0.000000 17 O 2.829258 0.000000 18 O 4.462063 4.483744 0.000000 19 H 2.655216 4.462061 2.829254 0.000000 20 H 4.464813 4.176236 2.645028 3.708037 0.000000 21 H 5.336273 5.300736 4.243807 4.743660 1.722571 22 H 3.708014 2.645172 4.174972 4.464099 2.328214 23 H 4.743794 4.243665 5.299963 5.336086 2.864096 21 22 23 21 H 0.000000 22 H 2.864296 0.000000 23 H 2.249106 1.722553 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1340393 0.8124543 0.6461563 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.7026397775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000260 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.635826586 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 6.76D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 4.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.91D-04 3.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-06 3.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-10 2.31D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-12 1.81D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.16D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003972734 0.000251096 0.002660596 2 6 0.000554952 0.000133278 0.000521071 3 6 0.000553943 -0.000133902 0.000520737 4 6 0.003971685 -0.000250799 0.002661199 5 6 -0.005075641 0.000010090 -0.003897119 6 6 -0.001988178 -0.000033804 -0.001363145 7 8 -0.001076953 -0.000000550 -0.000844443 8 6 -0.001987876 0.000033360 -0.001362634 9 6 -0.005075177 -0.000009755 -0.003896515 10 6 0.002876341 0.000024654 0.002065938 11 6 0.002877727 -0.000022961 0.002066767 12 1 0.000519133 0.000012734 0.000347267 13 1 -0.000000357 0.000008735 0.000012692 14 1 -0.000000573 -0.000008806 0.000012598 15 1 0.000518891 -0.000012722 0.000347348 16 1 -0.000459949 0.000001921 -0.000355065 17 8 -0.000153712 0.000044864 0.000182626 18 8 -0.000153000 -0.000045952 0.000183916 19 1 -0.000459838 -0.000001865 -0.000354941 20 1 0.000211435 -0.000036230 -0.000004998 21 1 0.000081224 0.000024624 0.000250433 22 1 0.000211656 0.000036217 -0.000004746 23 1 0.000081533 -0.000024228 0.000250416 ------------------------------------------------------------------- Cartesian Forces: Max 0.005075641 RMS 0.001566512 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 = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.002703669 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 5.04968 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719874 1.421740 0.291495 2 6 0 2.368940 0.733060 -0.632247 3 6 0 2.368779 -0.733692 -0.631939 4 6 0 1.719476 -1.421851 0.292027 5 6 0 -0.619513 -0.658280 -1.379384 6 6 0 -1.467696 -1.140738 -0.254480 7 8 0 -1.930050 0.000063 0.399828 8 6 0 -1.467541 1.140793 -0.254480 9 6 0 -0.619436 0.658218 -1.379397 10 6 0 1.094255 0.781753 1.515926 11 6 0 1.093828 -0.781238 1.516118 12 1 0 1.670061 2.493956 0.242116 13 1 0 2.858844 1.235303 -1.444695 14 1 0 2.858646 -1.236383 -1.444133 15 1 0 1.669419 -2.494074 0.243069 16 1 0 -0.132510 -1.327656 -2.044272 17 8 0 -1.745472 -2.241778 0.093808 18 8 0 -1.745152 2.241878 0.093806 19 1 0 -0.132364 1.327525 -2.044301 20 1 0 0.094974 1.163496 1.668239 21 1 0 1.667392 1.125855 2.371557 22 1 0 0.094297 -1.162387 1.668233 23 1 0 1.666506 -1.125436 2.372015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322447 0.000000 3 C 2.433043 1.466752 0.000000 4 C 2.843592 2.433049 1.322449 0.000000 5 C 3.548388 3.380072 3.081274 2.974479 0.000000 6 C 4.126135 4.286444 3.876430 3.245884 1.489158 7 O 3.918527 4.481493 4.481392 3.918227 2.305758 8 C 3.246019 3.876537 4.286436 4.125882 2.285000 9 C 2.974428 3.081270 3.380169 3.548360 1.316498 10 C 1.516646 2.498367 2.921355 2.597057 3.659716 11 C 2.597065 2.921383 2.498382 1.516648 3.366688 12 H 1.074507 2.086551 3.416122 3.916437 4.219953 13 H 2.084794 1.073465 2.185790 3.372659 3.960920 14 H 3.372659 2.185790 1.073464 2.084792 3.526469 15 H 3.916439 3.416124 2.086550 1.074507 3.352865 16 H 4.055406 3.535197 2.933245 2.982787 1.061749 17 O 5.046689 5.128859 4.441632 3.566151 2.438349 18 O 3.566247 4.441783 5.128855 5.046370 3.442131 19 H 2.982551 2.933225 3.535407 4.055467 2.150081 20 H 2.145324 3.263193 3.749711 3.349177 3.621791 21 H 2.101657 3.109549 3.601507 3.289068 4.741586 22 H 3.348974 3.749524 3.263104 2.145338 3.170429 23 H 3.289304 3.601806 3.109725 2.101670 4.417817 6 7 8 9 10 6 C 0.000000 7 O 1.394029 0.000000 8 C 2.281531 1.394022 0.000000 9 C 2.285000 2.305757 1.489160 0.000000 10 C 3.659768 3.317098 3.134653 3.366734 0.000000 11 C 3.134591 3.316681 3.659212 3.659414 1.562991 12 H 4.827331 4.382371 3.452855 3.352766 2.210381 13 H 5.077512 5.278408 4.488113 3.526432 3.476314 14 H 4.487946 5.278315 5.077612 3.961157 3.993482 15 H 3.452617 4.381949 4.827042 4.219976 3.561183 16 H 2.240762 3.311739 3.328499 2.150082 4.316198 17 O 1.187751 2.270147 3.411794 3.442131 4.384998 18 O 3.411799 2.270147 1.187753 2.438348 3.495228 19 H 3.328497 3.311736 2.240765 1.061748 3.804955 20 H 3.383531 2.657662 2.477664 3.170769 1.080504 21 H 4.675713 4.254024 4.089512 4.417910 1.085816 22 H 2.477320 2.656713 3.382426 3.621059 2.191528 23 H 4.089246 4.253409 4.675096 4.741312 2.167425 11 12 13 14 15 11 C 0.000000 12 H 3.561182 0.000000 13 H 3.993511 2.417177 0.000000 14 H 3.476324 4.262815 2.471686 0.000000 15 H 2.210377 4.988030 4.262808 2.417168 0.000000 16 H 3.805108 4.804326 3.984526 3.052133 3.136783 17 O 3.495392 5.840808 5.971332 4.957216 3.427450 18 O 4.384290 3.427714 4.957516 5.971475 5.840447 19 H 4.315902 3.136399 3.052107 3.984968 4.804488 20 H 2.191538 2.506960 4.163471 4.804598 4.229398 21 H 2.167431 2.531053 3.999415 4.643140 4.199328 22 H 1.080498 4.229147 4.804369 4.163403 2.507089 23 H 1.085814 4.199581 4.643494 3.999561 2.530926 16 17 18 19 20 16 H 0.000000 17 O 2.829956 0.000000 18 O 4.462462 4.483655 0.000000 19 H 2.655181 4.462460 2.829952 0.000000 20 H 4.476642 4.178752 2.651002 3.723110 0.000000 21 H 5.362734 5.308176 4.251955 4.772798 1.722954 22 H 3.723096 2.651160 4.177489 4.475930 2.325883 23 H 4.772938 4.251827 5.307396 5.362536 2.864301 21 22 23 21 H 0.000000 22 H 2.864498 0.000000 23 H 2.251292 1.722938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1307114 0.8065413 0.6433722 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.3111220226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000260 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.636892751 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 6.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.91D-04 3.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-06 3.35D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-10 2.32D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-12 1.80D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.06D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003582017 0.000194715 0.002408804 2 6 0.000551068 0.000112682 0.000540204 3 6 0.000550214 -0.000113210 0.000540018 4 6 0.003581056 -0.000194392 0.002409425 5 6 -0.004710763 0.000003445 -0.003575448 6 6 -0.001842163 -0.000032020 -0.001269305 7 8 -0.001014908 -0.000000546 -0.000815741 8 6 -0.001841858 0.000031569 -0.001268786 9 6 -0.004710323 -0.000003151 -0.003574878 10 6 0.002778535 0.000022707 0.001977435 11 6 0.002779439 -0.000021092 0.001978132 12 1 0.000458164 0.000008019 0.000306405 13 1 -0.000002472 0.000006894 0.000013974 14 1 -0.000002650 -0.000006963 0.000013910 15 1 0.000457954 -0.000008004 0.000306490 16 1 -0.000441286 0.000001974 -0.000335443 17 8 -0.000175537 0.000050055 0.000094058 18 8 -0.000174874 -0.000051128 0.000095321 19 1 -0.000441184 -0.000001920 -0.000335331 20 1 0.000208027 -0.000032376 0.000017759 21 1 0.000101580 0.000022851 0.000227527 22 1 0.000208182 0.000032408 0.000017945 23 1 0.000101785 -0.000022518 0.000227526 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710763 RMS 0.001449594 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 = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.002587137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 5.33024 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731799 1.422359 0.299654 2 6 0 2.370918 0.733377 -0.630411 3 6 0 2.370754 -0.734011 -0.630104 4 6 0 1.731398 -1.422469 0.300188 5 6 0 -0.635491 -0.658185 -1.391501 6 6 0 -1.473912 -1.140751 -0.258788 7 8 0 -1.932653 0.000062 0.397756 8 6 0 -1.473756 1.140805 -0.258786 9 6 0 -0.635413 0.658124 -1.391512 10 6 0 1.103864 0.781798 1.522691 11 6 0 1.103439 -0.781277 1.522885 12 1 0 1.688013 2.494998 0.254222 13 1 0 2.858753 1.235572 -1.444122 14 1 0 2.858549 -1.236655 -1.443563 15 1 0 1.687362 -2.495115 0.255178 16 1 0 -0.150269 -1.327647 -2.057877 17 8 0 -1.745983 -2.241720 0.093977 18 8 0 -1.745662 2.241817 0.093978 19 1 0 -0.150119 1.327517 -2.057902 20 1 0 0.103060 1.162365 1.669429 21 1 0 1.672286 1.126929 2.381004 22 1 0 0.102388 -1.161253 1.669429 23 1 0 1.671405 -1.126497 2.381461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322191 0.000000 3 C 2.433649 1.467388 0.000000 4 C 2.844828 2.433654 1.322193 0.000000 5 C 3.576693 3.399146 3.102094 3.008007 0.000000 6 C 4.142219 4.293387 3.883912 3.265858 1.489584 7 O 3.932018 4.485041 4.484939 3.931715 2.305940 8 C 3.265994 3.884021 4.293376 4.141960 2.285191 9 C 3.007955 3.102090 3.399239 3.576661 1.316309 10 C 1.516721 2.498724 2.921852 2.597519 3.686655 11 C 2.597527 2.921877 2.498737 1.516723 3.395979 12 H 1.074493 2.086203 3.416821 3.917977 4.248486 13 H 2.084627 1.073457 2.186327 3.373237 3.974774 14 H 3.373237 2.186327 1.073456 2.084625 3.541984 15 H 3.917979 3.416822 2.086202 1.074493 3.388438 16 H 4.081993 3.555539 2.957448 3.018300 1.061921 17 O 5.055962 5.130771 4.443536 3.578530 2.438734 18 O 3.578624 4.443687 5.130763 5.055636 3.442258 19 H 3.018059 2.957424 3.555743 4.082048 2.150044 20 H 2.143985 3.258293 3.745201 3.347786 3.637190 21 H 2.103055 3.116343 3.608009 3.291310 4.769094 22 H 3.347584 3.745012 3.258201 2.143998 3.188548 23 H 3.291541 3.608299 3.116514 2.103068 4.447058 6 7 8 9 10 6 C 0.000000 7 O 1.393896 0.000000 8 C 2.281555 1.393889 0.000000 9 C 2.285190 2.305939 1.489586 0.000000 10 C 3.676246 3.331220 3.153834 3.396021 0.000000 11 C 3.153778 3.330805 3.675688 3.686352 1.563075 12 H 4.845577 4.399378 3.477614 3.388341 2.210271 13 H 5.081724 5.279827 4.492732 3.541950 3.476712 14 H 4.492561 5.279729 5.081818 3.975005 3.993962 15 H 3.477372 4.398948 4.845280 4.248504 3.561631 16 H 2.241358 3.312074 3.328904 2.150045 4.340861 17 O 1.187686 2.269959 3.411748 3.442257 4.393690 18 O 3.411752 2.269959 1.187688 2.438733 3.506091 19 H 3.328902 3.312072 2.241360 1.061920 3.832875 20 H 3.392522 2.666876 2.490949 3.188881 1.080727 21 H 4.691421 4.265992 4.106856 4.447148 1.085781 22 H 2.490615 2.665933 3.391418 3.636460 2.190875 23 H 4.106597 4.265379 4.690800 4.768816 2.168221 11 12 13 14 15 11 C 0.000000 12 H 3.561630 0.000000 13 H 3.993988 2.416849 0.000000 14 H 3.476721 4.263550 2.472227 0.000000 15 H 2.210268 4.990113 4.263543 2.416841 0.000000 16 H 3.833035 4.830910 4.000125 3.072238 3.176491 17 O 3.506263 5.852735 5.971675 4.957409 3.446456 18 O 4.392977 3.446723 4.957713 5.971813 5.852364 19 H 4.340559 3.176107 3.072213 4.000559 4.831066 20 H 2.190885 2.508146 4.158534 4.799868 4.229335 21 H 2.168227 2.528846 4.006382 4.649845 4.199829 22 H 1.080721 4.229088 4.799637 4.158464 2.508273 23 H 1.085779 4.200077 4.650188 4.006526 2.528724 16 17 18 19 20 16 H 0.000000 17 O 2.830603 0.000000 18 O 4.462828 4.483537 0.000000 19 H 2.655164 4.462827 2.830599 0.000000 20 H 4.489671 4.181962 2.658014 3.739569 0.000000 21 H 5.389834 5.316282 4.260966 4.802633 1.723387 22 H 3.739564 2.658183 4.180696 4.488957 2.323618 23 H 4.802778 4.260851 5.315493 5.389627 2.864540 21 22 23 21 H 0.000000 22 H 2.864733 0.000000 23 H 2.253427 1.723372 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1274679 0.8006246 0.6405541 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.9259013565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000260 0.000000 0.000203 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.637878817 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 6.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-02 4.94D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.92D-04 3.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.86D-06 3.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-10 2.32D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-12 1.80D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.99D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003225892 0.000150419 0.002179527 2 6 0.000543674 0.000095594 0.000552097 3 6 0.000542963 -0.000096042 0.000552041 4 6 0.003225010 -0.000150071 0.002180169 5 6 -0.004371221 -0.000001511 -0.003280184 6 6 -0.001702468 -0.000030093 -0.001179628 7 8 -0.000937534 -0.000000544 -0.000771695 8 6 -0.001702157 0.000029634 -0.001179101 9 6 -0.004370806 0.000001766 -0.003279646 10 6 0.002667065 0.000020731 0.001884190 11 6 0.002667543 -0.000019178 0.001884762 12 1 0.000403440 0.000004839 0.000269960 13 1 -0.000004122 0.000005397 0.000015184 14 1 -0.000004265 -0.000005464 0.000015147 15 1 0.000403259 -0.000004820 0.000270049 16 1 -0.000421930 0.000002185 -0.000315497 17 8 -0.000191700 0.000052310 0.000014915 18 8 -0.000191061 -0.000053370 0.000016165 19 1 -0.000421838 -0.000002133 -0.000315395 20 1 0.000202755 -0.000028751 0.000036728 21 1 0.000117270 0.000020981 0.000206674 22 1 0.000202852 0.000028824 0.000036854 23 1 0.000117381 -0.000020704 0.000206685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371221 RMS 0.001340527 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 = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.002485908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 5.61081 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743404 1.422886 0.307644 2 6 0 2.373018 0.733662 -0.628389 3 6 0 2.372853 -0.734298 -0.628082 4 6 0 1.743000 -1.422994 0.308181 5 6 0 -0.651527 -0.658106 -1.403529 6 6 0 -1.480119 -1.140761 -0.263113 7 8 0 -1.935229 0.000060 0.395659 8 6 0 -1.479962 1.140813 -0.263109 9 6 0 -0.651448 0.658046 -1.403537 10 6 0 1.113811 0.781847 1.529656 11 6 0 1.113387 -0.781320 1.529852 12 1 0 1.705103 2.495864 0.265767 13 1 0 2.858605 1.235802 -1.443468 14 1 0 2.858395 -1.236888 -1.442909 15 1 0 1.704444 -2.495979 0.266729 16 1 0 -0.168584 -1.327646 -2.071744 17 8 0 -1.746574 -2.241652 0.093947 18 8 0 -1.746251 2.241746 0.093951 19 1 0 -0.168430 1.327519 -2.071764 20 1 0 0.111615 1.161272 1.671465 21 1 0 1.678126 1.127969 2.390232 22 1 0 0.110947 -1.160156 1.671469 23 1 0 1.677248 -1.127525 2.390690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321969 0.000000 3 C 2.434180 1.467960 0.000000 4 C 2.845880 2.434184 1.321970 0.000000 5 C 3.604766 3.418440 3.123139 3.041177 0.000000 6 C 4.158022 4.300413 3.891504 3.285502 1.489989 7 O 3.945189 4.488634 4.488529 3.944883 2.306111 8 C 3.285638 3.891614 4.300398 4.157759 2.285382 9 C 3.041124 3.123134 3.418530 3.604731 1.316152 10 C 1.516783 2.499017 2.922279 2.597923 3.713954 11 C 2.597930 2.922302 2.499029 1.516785 3.425613 12 H 1.074478 2.085901 3.417427 3.919271 4.276422 13 H 2.084482 1.073448 2.186801 3.373728 3.988672 14 H 3.373727 2.186801 1.073448 2.084480 3.557540 15 H 3.919273 3.417428 2.085900 1.074478 3.423177 16 H 4.108846 3.576592 2.982469 3.054060 1.062087 17 O 5.065022 5.132768 4.445573 3.590713 2.439094 18 O 3.590806 4.445725 5.132756 5.064690 3.442384 19 H 3.053815 2.982441 3.576790 4.108895 2.150030 20 H 2.142705 3.253632 3.740895 3.346400 3.653506 21 H 2.104379 3.122568 3.613988 3.293412 4.796871 22 H 3.346198 3.740703 3.253538 2.142717 3.207652 23 H 3.293639 3.614271 3.122736 2.104393 4.476566 6 7 8 9 10 6 C 0.000000 7 O 1.393764 0.000000 8 C 2.281573 1.393757 0.000000 9 C 2.285382 2.306110 1.489992 0.000000 10 C 3.693090 3.345711 3.173409 3.425652 0.000000 11 C 3.173357 3.345297 3.692528 3.713649 1.563168 12 H 4.863167 4.415645 3.501501 3.423081 2.210180 13 H 5.085844 5.281125 4.497269 3.557508 3.477045 14 H 4.497095 5.281023 5.085934 3.988899 3.994372 15 H 3.501256 4.415208 4.862862 4.276435 3.562019 16 H 2.241918 3.312388 3.329288 2.150030 4.366301 17 O 1.187624 2.269778 3.411691 3.442384 4.402796 18 O 3.411696 2.269778 1.187626 2.439092 3.517457 19 H 3.329287 3.312386 2.241920 1.062086 3.861622 20 H 3.402288 2.676876 2.505217 3.207981 1.080958 21 H 4.707641 4.278649 4.124792 4.476654 1.085745 22 H 2.504890 2.675935 3.401182 3.652775 2.190256 23 H 4.124537 4.278035 4.707014 4.796587 2.168996 11 12 13 14 15 11 C 0.000000 12 H 3.562018 0.000000 13 H 3.994395 2.416570 0.000000 14 H 3.477054 4.264164 2.472689 0.000000 15 H 2.210178 4.991844 4.264158 2.416563 0.000000 16 H 3.861789 4.857354 4.016201 3.092939 3.215850 17 O 3.517637 5.864099 5.971934 4.957541 3.464688 18 O 4.402076 3.464959 4.957850 5.972068 5.863718 19 H 4.365993 3.215464 3.092912 4.016629 4.857504 20 H 2.190267 2.509247 4.153831 4.795341 4.229170 21 H 2.169002 2.526899 4.012781 4.656024 4.200353 22 H 1.080953 4.228925 4.795109 4.153759 2.509374 23 H 1.085743 4.200598 4.656359 4.012923 2.526780 16 17 18 19 20 16 H 0.000000 17 O 2.831197 0.000000 18 O 4.463163 4.483397 0.000000 19 H 2.655165 4.463163 2.831193 0.000000 20 H 4.503869 4.185848 2.666015 3.757369 0.000000 21 H 5.417529 5.325021 4.270804 4.833115 1.723860 22 H 3.757370 2.666195 4.184576 4.503151 2.321428 23 H 4.833265 4.270698 5.324222 5.417311 2.864801 21 22 23 21 H 0.000000 22 H 2.864993 0.000000 23 H 2.255495 1.723845 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1243073 0.7947164 0.6377066 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.5485652018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000258 0.000000 0.000203 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.638790423 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 6.85D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-02 4.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.93D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.87D-06 3.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-10 2.33D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.80D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.94D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002902173 0.000115704 0.001971517 2 6 0.000532774 0.000081325 0.000557300 3 6 0.000532196 -0.000081706 0.000557357 4 6 0.002901364 -0.000115331 0.001972183 5 6 -0.004055456 -0.000005223 -0.003009592 6 6 -0.001569110 -0.000028135 -0.001094416 7 8 -0.000847624 -0.000000545 -0.000716767 8 6 -0.001568791 0.000027666 -0.001093880 9 6 -0.004055064 0.000005440 -0.003009082 10 6 0.002544836 0.000018735 0.001787796 11 6 0.002544938 -0.000017228 0.001788249 12 1 0.000354671 0.000002760 0.000237701 13 1 -0.000005322 0.000004186 0.000016323 14 1 -0.000005433 -0.000004251 0.000016310 15 1 0.000354515 -0.000002737 0.000237796 16 1 -0.000402308 0.000002529 -0.000295629 17 8 -0.000203102 0.000052482 -0.000054290 18 8 -0.000202465 -0.000053534 -0.000053039 19 1 -0.000402222 -0.000002479 -0.000295536 20 1 0.000195993 -0.000025395 0.000052112 21 1 0.000128684 0.000019084 0.000187691 22 1 0.000196040 0.000025505 0.000052184 23 1 0.000128712 -0.000018855 0.000187712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055456 RMS 0.001238815 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 = 0.000000093 at pt 68 Maximum DWI gradient std dev = 0.002410052 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 5.89138 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754693 1.423335 0.315471 2 6 0 2.375235 0.733920 -0.626187 3 6 0 2.375068 -0.734557 -0.625880 4 6 0 1.754285 -1.423441 0.316011 5 6 0 -0.667626 -0.658041 -1.415475 6 6 0 -1.486303 -1.140768 -0.267450 7 8 0 -1.937723 0.000059 0.393573 8 6 0 -1.486144 1.140818 -0.267445 9 6 0 -0.667545 0.657982 -1.415482 10 6 0 1.124054 0.781899 1.536801 11 6 0 1.123630 -0.781366 1.536998 12 1 0 1.721357 2.496583 0.276780 13 1 0 2.858408 1.235998 -1.442725 14 1 0 2.858194 -1.237087 -1.442167 15 1 0 1.720691 -2.496697 0.277746 16 1 0 -0.187427 -1.327656 -2.085844 17 8 0 -1.747241 -2.241577 0.093715 18 8 0 -1.746916 2.241667 0.093724 19 1 0 -0.187270 1.327530 -2.085859 20 1 0 0.120589 1.160221 1.674313 21 1 0 1.684851 1.128967 2.399250 22 1 0 0.119922 -1.159098 1.674320 23 1 0 1.683972 -1.128514 2.399708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321774 0.000000 3 C 2.434647 1.468477 0.000000 4 C 2.846776 2.434651 1.321775 0.000000 5 C 3.632620 3.437955 3.144408 3.074009 0.000000 6 C 4.173544 4.307507 3.899187 3.304805 1.490375 7 O 3.957998 4.492223 4.492116 3.957687 2.306273 8 C 3.304940 3.899297 4.307489 4.173275 2.285572 9 C 3.073955 3.144402 3.438041 3.632582 1.316023 10 C 1.516835 2.499255 2.922646 2.598277 3.741588 11 C 2.598283 2.922666 2.499266 1.516837 3.455562 12 H 1.074463 2.085639 3.417953 3.920359 4.303791 13 H 2.084355 1.073439 2.187222 3.374145 4.002630 14 H 3.374145 2.187222 1.073439 2.084354 3.573152 15 H 3.920360 3.417954 2.085638 1.074463 3.457125 16 H 4.135951 3.598323 3.008262 3.090037 1.062247 17 O 5.073883 5.134846 4.447735 3.602699 2.439428 18 O 3.602791 4.447887 5.134831 5.073543 3.442507 19 H 3.089787 3.008230 3.598516 4.135995 2.150035 20 H 2.141489 3.249225 3.736810 3.345035 3.670716 21 H 2.105627 3.128253 3.619466 3.295375 4.824902 22 H 3.344832 3.736615 3.249129 2.141500 3.227711 23 H 3.295599 3.619744 3.128418 2.105640 4.506327 6 7 8 9 10 6 C 0.000000 7 O 1.393634 0.000000 8 C 2.281586 1.393628 0.000000 9 C 2.285572 2.306273 1.490377 0.000000 10 C 3.710247 3.360465 3.193315 3.455598 0.000000 11 C 3.193267 3.360049 3.709681 3.741279 1.563266 12 H 4.880121 4.431155 3.524534 3.457030 2.210105 13 H 5.089872 5.282273 4.501720 3.573121 3.477321 14 H 4.501543 5.282167 5.089959 4.002853 3.994721 15 H 3.524286 4.430711 4.879809 4.303799 3.562357 16 H 2.242445 3.312683 3.329655 2.150036 4.392466 17 O 1.187564 2.269609 3.411627 3.442507 4.412283 18 O 3.411632 2.269609 1.187566 2.439426 3.529286 19 H 3.329653 3.312681 2.242447 1.062246 3.891137 20 H 3.412784 2.687549 2.520395 3.228039 1.081194 21 H 4.724320 4.291878 4.143261 4.506415 1.085711 22 H 2.520072 2.686607 3.411672 3.669980 2.189672 23 H 4.143009 4.291262 4.723686 4.824611 2.169745 11 12 13 14 15 11 C 0.000000 12 H 3.562356 0.000000 13 H 3.994742 2.416332 0.000000 14 H 3.477329 4.264677 2.473085 0.000000 15 H 2.210103 4.993280 4.264672 2.416325 0.000000 16 H 3.891309 4.883671 4.032746 3.114215 3.254863 17 O 3.529473 5.874933 5.972116 4.957616 3.482170 18 O 4.411554 3.482442 4.957928 5.972246 5.874543 19 H 4.392152 3.254474 3.114186 4.033169 4.883816 20 H 2.189682 2.510263 4.149376 4.791035 4.228921 21 H 2.169751 2.525190 4.018640 4.661698 4.200893 22 H 1.081189 4.228678 4.790800 4.149302 2.510389 23 H 1.085708 4.201136 4.662028 4.018780 2.525073 16 17 18 19 20 16 H 0.000000 17 O 2.831739 0.000000 18 O 4.463472 4.483244 0.000000 19 H 2.655186 4.463471 2.831735 0.000000 20 H 4.519202 4.190383 2.674951 3.776462 0.000000 21 H 5.445777 5.334352 4.281422 4.864203 1.724363 22 H 3.776467 2.675139 4.189101 4.518477 2.319319 23 H 4.864357 4.281324 5.333543 5.445550 2.865078 21 22 23 21 H 0.000000 22 H 2.865270 0.000000 23 H 2.257481 1.724349 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1212280 0.7888286 0.6348344 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.1807365349 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000256 0.000000 0.000203 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.639632801 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 6.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-02 5.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.94D-04 3.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-06 3.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-10 2.33D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-12 1.80D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.90D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002608539 0.000088551 0.001783360 2 6 0.000518400 0.000069348 0.000556499 3 6 0.000517945 -0.000069673 0.000556657 4 6 0.002607801 -0.000088153 0.001784055 5 6 -0.003761888 -0.000008023 -0.002761834 6 6 -0.001442043 -0.000026212 -0.001013806 7 8 -0.000748150 -0.000000548 -0.000654797 8 6 -0.001441712 0.000025732 -0.001013261 9 6 -0.003761516 0.000008205 -0.002761349 10 6 0.002414630 0.000016755 0.001689697 11 6 0.002414400 -0.000015279 0.001690039 12 1 0.000311447 0.000001448 0.000209317 13 1 -0.000006143 0.000003211 0.000017368 14 1 -0.000006224 -0.000003274 0.000017377 15 1 0.000311315 -0.000001421 0.000209419 16 1 -0.000382741 0.000002984 -0.000276123 17 8 -0.000210357 0.000051222 -0.000113529 18 8 -0.000209701 -0.000052269 -0.000112264 19 1 -0.000382662 -0.000002936 -0.000276037 20 1 0.000188085 -0.000022332 0.000064178 21 1 0.000136267 0.000017213 0.000170404 22 1 0.000188087 0.000022477 0.000064199 23 1 0.000136220 -0.000017024 0.000170433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761888 RMS 0.001143985 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 = 0.000000089 at pt 68 Maximum DWI gradient std dev = 0.002368399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 6.17195 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765670 1.423717 0.323144 2 6 0 2.377559 0.734153 -0.623812 3 6 0 2.377390 -0.734792 -0.623504 4 6 0 1.765259 -1.423822 0.323687 5 6 0 -0.683794 -0.657987 -1.427349 6 6 0 -1.492448 -1.140772 -0.271795 7 8 0 -1.940079 0.000057 0.391533 8 6 0 -1.492288 1.140820 -0.271787 9 6 0 -0.683712 0.657929 -1.427354 10 6 0 1.134551 0.781954 1.544106 11 6 0 1.134125 -0.781414 1.544305 12 1 0 1.736809 2.497179 0.287293 13 1 0 2.858173 1.236166 -1.441887 14 1 0 2.857955 -1.237259 -1.441328 15 1 0 1.736137 -2.497291 0.288265 16 1 0 -0.206779 -1.327674 -2.100156 17 8 0 -1.747978 -2.241497 0.093281 18 8 0 -1.747651 2.241585 0.093294 19 1 0 -0.206617 1.327551 -2.100167 20 1 0 0.129931 1.159214 1.677935 21 1 0 1.692392 1.129920 2.408066 22 1 0 0.129262 -1.158082 1.677941 23 1 0 1.691509 -1.129457 2.408527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321603 0.000000 3 C 2.435058 1.468946 0.000000 4 C 2.847540 2.435062 1.321604 0.000000 5 C 3.660273 3.457689 3.165899 3.106524 0.000000 6 C 4.188782 4.314652 3.906938 3.323759 1.490741 7 O 3.970399 4.495757 4.495647 3.970084 2.306427 8 C 3.323893 3.907047 4.314630 4.188507 2.285759 9 C 3.106468 3.165892 3.457772 3.660230 1.315916 10 C 1.516878 2.499445 2.922961 2.598588 3.769529 11 C 2.598593 2.922979 2.499455 1.516880 3.485798 12 H 1.074448 2.085410 3.418411 3.921274 4.330634 13 H 2.084244 1.073430 2.187597 3.374500 4.016660 14 H 3.374499 2.187597 1.073430 2.084243 3.588835 15 H 3.921275 3.418412 2.085409 1.074448 3.490334 16 H 4.163303 3.620708 3.034788 3.126211 1.062400 17 O 5.082555 5.137002 4.450012 3.614487 2.439736 18 O 3.614576 4.450163 5.136982 5.082207 3.442625 19 H 3.125956 3.034751 3.620896 4.163342 2.150057 20 H 2.140342 3.245081 3.732955 3.343704 3.688788 21 H 2.106795 3.133428 3.624471 3.297203 4.853173 22 H 3.343500 3.732755 3.244981 2.140352 3.248689 23 H 3.297426 3.624747 3.133593 2.106809 4.536330 6 7 8 9 10 6 C 0.000000 7 O 1.393510 0.000000 8 C 2.281592 1.393503 0.000000 9 C 2.285759 2.306427 1.490743 0.000000 10 C 3.727666 3.375372 3.213493 3.485833 0.000000 11 C 3.213447 3.374954 3.727093 3.769216 1.563367 12 H 4.896465 4.445896 3.546737 3.490240 2.210044 13 H 5.093805 5.283240 4.506078 3.588804 3.477548 14 H 4.505899 5.283130 5.093889 4.016881 3.995017 15 H 3.546487 4.445444 4.896145 4.330638 3.562652 16 H 2.242940 3.312962 3.330005 2.150057 4.419314 17 O 1.187507 2.269454 3.411558 3.442625 4.422117 18 O 3.411562 2.269454 1.187509 2.439735 3.541534 19 H 3.330003 3.312960 2.242943 1.062399 3.921369 20 H 3.423959 2.698781 2.536405 3.249018 1.081432 21 H 4.741403 4.305560 4.162202 4.536418 1.085677 22 H 2.536083 2.697834 3.422837 3.688045 2.189122 23 H 4.161951 4.304939 4.740760 4.852875 2.170465 11 12 13 14 15 11 C 0.000000 12 H 3.562651 0.000000 13 H 3.995036 2.416128 0.000000 14 H 3.477555 4.265106 2.473425 0.000000 15 H 2.210043 4.994470 4.265102 2.416123 0.000000 16 H 3.921546 4.909883 4.049756 3.136052 3.293552 17 O 3.541727 5.885273 5.972229 4.957635 3.498929 18 O 4.421378 3.499203 4.957950 5.972355 5.884873 19 H 4.418993 3.293160 3.136020 4.050175 4.910022 20 H 2.189132 2.511193 4.145180 4.786961 4.228606 21 H 2.170471 2.523698 4.023988 4.666895 4.201444 22 H 1.081428 4.228361 4.786721 4.145102 2.511320 23 H 1.085675 4.201687 4.667222 4.024127 2.523583 16 17 18 19 20 16 H 0.000000 17 O 2.832232 0.000000 18 O 4.463756 4.483082 0.000000 19 H 2.655225 4.463756 2.832228 0.000000 20 H 4.535632 4.195534 2.684758 3.796796 0.000000 21 H 5.474549 5.344234 4.292769 4.895862 1.724887 22 H 3.796802 2.684952 4.194239 4.534896 2.317296 23 H 4.896019 4.292676 5.343411 5.474312 2.865363 21 22 23 21 H 0.000000 22 H 2.865556 0.000000 23 H 2.259378 1.724873 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1182284 0.7829722 0.6319431 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.8240628496 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000252 0.000000 0.000203 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.640410804 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 6.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-02 5.08D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.95D-04 3.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.89D-06 3.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-10 2.34D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-12 1.80D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.88D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002342608 0.000067344 0.001613542 2 6 0.000500637 0.000059256 0.000550450 3 6 0.000500296 -0.000059534 0.000550698 4 6 0.002341940 -0.000066923 0.001614270 5 6 -0.003488977 -0.000010156 -0.002535060 6 6 -0.001321190 -0.000024360 -0.000937824 7 8 -0.000642095 -0.000000553 -0.000589017 8 6 -0.001320845 0.000023867 -0.000937267 9 6 -0.003488622 0.000010306 -0.002534596 10 6 0.002279027 0.000014834 0.001591185 11 6 0.002278506 -0.000013379 0.001591426 12 1 0.000273297 0.000000657 0.000184452 13 1 -0.000006676 0.000002425 0.000018290 14 1 -0.000006730 -0.000002487 0.000018316 15 1 0.000273186 -0.000000626 0.000184561 16 1 -0.000363471 0.000003534 -0.000257166 17 8 -0.000213838 0.000048999 -0.000163134 18 8 -0.000213144 -0.000050044 -0.000161844 19 1 -0.000363397 -0.000003487 -0.000257086 20 1 0.000179331 -0.000019575 0.000073238 21 1 0.000140490 0.000015407 0.000154659 22 1 0.000179293 0.000019750 0.000073212 23 1 0.000140377 -0.000015254 0.000154696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488977 RMS 0.001055596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 68 Maximum DWI gradient std dev = 0.002368346 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 6.45252 # 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 1.776342 1.424045 0.330672 2 6 0 2.379979 0.734365 -0.621273 3 6 0 2.379808 -0.735005 -0.620963 4 6 0 1.775928 -1.424147 0.331218 5 6 0 -0.700038 -0.657943 -1.439162 6 6 0 -1.498540 -1.140775 -0.276144 7 8 0 -1.942242 0.000055 0.389568 8 6 0 -1.498378 1.140820 -0.276134 9 6 0 -0.699954 0.657885 -1.439164 10 6 0 1.145257 0.782009 1.551552 11 6 0 1.144828 -0.781462 1.551752 12 1 0 1.751498 2.497674 0.297343 13 1 0 2.857904 1.236310 -1.440950 14 1 0 2.857684 -1.237407 -1.440389 15 1 0 1.750820 -2.497783 0.298322 16 1 0 -0.226625 -1.327701 -2.114667 17 8 0 -1.748782 -2.241417 0.092648 18 8 0 -1.748452 2.241500 0.092665 19 1 0 -0.226459 1.327580 -2.114673 20 1 0 0.139592 1.158251 1.682283 21 1 0 1.700675 1.130824 2.416692 22 1 0 0.138919 -1.157108 1.682286 23 1 0 1.699783 -1.130354 2.417154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321451 0.000000 3 C 2.435421 1.469371 0.000000 4 C 2.848192 2.435425 1.321452 0.000000 5 C 3.687742 3.477638 3.187607 3.138745 0.000000 6 C 4.203734 4.321825 3.914733 3.342354 1.491088 7 O 3.982346 4.499178 4.499066 3.982027 2.306574 8 C 3.342487 3.914841 4.321800 4.203453 2.285942 9 C 3.138688 3.187598 3.477719 3.687696 1.315827 10 C 1.516914 2.499595 2.923229 2.598862 3.797755 11 C 2.598866 2.923246 2.499605 1.516916 3.516298 12 H 1.074434 2.085210 3.418812 3.922044 4.356994 13 H 2.084146 1.073421 2.187931 3.374802 4.030775 14 H 3.374801 2.187931 1.073421 2.084145 3.604603 15 H 3.922045 3.418813 2.085209 1.074433 3.522864 16 H 4.190902 3.643724 3.062014 3.162574 1.062546 17 O 5.091047 5.139224 4.452389 3.626076 2.440019 18 O 3.626162 4.452539 5.139201 5.090691 3.442737 19 H 3.162314 3.061971 3.643906 4.190935 2.150091 20 H 2.139264 3.241200 3.729333 3.342417 3.707688 21 H 2.107886 3.138130 3.629034 3.298900 4.881671 22 H 3.342209 3.729129 3.241097 2.139274 3.270543 23 H 3.299125 3.629309 3.138294 2.107900 4.566562 6 7 8 9 10 6 C 0.000000 7 O 1.393390 0.000000 8 C 2.281595 1.393384 0.000000 9 C 2.285942 2.306573 1.491090 0.000000 10 C 3.745295 3.390326 3.233881 3.516333 0.000000 11 C 3.233838 3.389903 3.744713 3.797436 1.563471 12 H 4.912224 4.459856 3.568140 3.522769 2.209995 13 H 5.097638 5.283987 4.510334 3.604571 3.477732 14 H 4.510154 5.283875 5.097719 4.030995 3.995267 15 H 3.567888 4.459398 4.911897 4.356994 3.562910 16 H 2.243407 3.313226 3.330339 2.150092 4.446808 17 O 1.187452 2.269313 3.411485 3.442737 4.432264 18 O 3.411489 2.269313 1.187454 2.440018 3.554155 19 H 3.330338 3.313224 2.243410 1.062545 3.952273 20 H 3.435757 2.710454 2.553164 3.270877 1.081671 21 H 4.758834 4.319573 4.181548 4.566652 1.085646 22 H 2.552839 2.709497 3.434621 3.706934 2.188602 23 H 4.181296 4.318944 4.758179 4.881366 2.171151 11 12 13 14 15 11 C 0.000000 12 H 3.562909 0.000000 13 H 3.995285 2.415954 0.000000 14 H 3.477739 4.265465 2.473718 0.000000 15 H 2.209994 4.995458 4.265461 2.415949 0.000000 16 H 3.952454 4.936016 4.067231 3.158443 3.331951 17 O 3.554354 5.895154 5.972275 4.957597 3.515003 18 O 4.431513 3.515277 4.957913 5.972398 5.894744 19 H 4.446477 3.331555 3.158406 4.067647 4.936150 20 H 2.188612 2.512042 4.141243 4.783124 4.228237 21 H 2.171157 2.522400 4.028859 4.671644 4.201999 22 H 1.081666 4.227991 4.782879 4.141163 2.512169 23 H 1.085644 4.202245 4.671971 4.028999 2.522285 16 17 18 19 20 16 H 0.000000 17 O 2.832681 0.000000 18 O 4.464020 4.482917 0.000000 19 H 2.655280 4.464019 2.832677 0.000000 20 H 4.553120 4.201266 2.695371 3.818316 0.000000 21 H 5.503821 5.354619 4.304785 4.928065 1.725424 22 H 3.818321 2.695569 4.199952 4.552370 2.315359 23 H 4.928225 4.304695 5.353781 5.503572 2.865649 21 22 23 21 H 0.000000 22 H 2.865844 0.000000 23 H 2.261178 1.725411 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1153069 0.7771581 0.6290383 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.4802118559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000247 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.641128925 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.00D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-02 5.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-04 3.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.90D-06 3.35D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-10 2.34D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-12 1.82D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.86D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101996 0.000050801 0.001460509 2 6 0.000479635 0.000050728 0.000539924 3 6 0.000479401 -0.000050968 0.000540253 4 6 0.002101399 -0.000050357 0.001461273 5 6 -0.003235259 -0.000011805 -0.002327468 6 6 -0.001206461 -0.000022597 -0.000866416 7 8 -0.000532315 -0.000000560 -0.000522089 8 6 -0.001206099 0.000022092 -0.000865846 9 6 -0.003234917 0.000011925 -0.002327019 10 6 0.002140359 0.000013013 0.001493396 11 6 0.002139578 -0.000011569 0.001493543 12 1 0.000239722 0.000000209 0.000162738 13 1 -0.000007020 0.000001792 0.000019060 14 1 -0.000007049 -0.000001853 0.000019103 15 1 0.000239631 -0.000000174 0.000162854 16 1 -0.000344675 0.000004165 -0.000238875 17 8 -0.000213736 0.000046140 -0.000203668 18 8 -0.000212990 -0.000047187 -0.000202344 19 1 -0.000344605 -0.000004119 -0.000238800 20 1 0.000169991 -0.000017120 0.000079633 21 1 0.000141836 0.000013696 0.000140315 22 1 0.000169918 0.000017323 0.000079564 23 1 0.000141662 -0.000013574 0.000140359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235259 RMS 0.000973244 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 = 0.000000080 at pt 68 Maximum DWI gradient std dev = 0.002416060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 6.73309 # 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 1.786715 1.424325 0.338065 2 6 0 2.382478 0.734558 -0.618577 3 6 0 2.382306 -0.735200 -0.618266 4 6 0 1.786298 -1.424425 0.338616 5 6 0 -0.716366 -0.657906 -1.450924 6 6 0 -1.504562 -1.140775 -0.280494 7 8 0 -1.944153 0.000053 0.387704 8 6 0 -1.504399 1.140818 -0.280480 9 6 0 -0.716280 0.657849 -1.450924 10 6 0 1.156133 0.782064 1.559122 11 6 0 1.155699 -0.781510 1.559323 12 1 0 1.765467 2.498085 0.306969 13 1 0 2.857605 1.236435 -1.439909 14 1 0 2.857383 -1.237536 -1.439345 15 1 0 1.764784 -2.498192 0.307956 16 1 0 -0.246957 -1.327735 -2.129366 17 8 0 -1.749644 -2.241337 0.091817 18 8 0 -1.749311 2.241416 0.091840 19 1 0 -0.246787 1.327616 -2.129367 20 1 0 0.149522 1.157332 1.687307 21 1 0 1.709623 1.131678 2.425138 22 1 0 0.148843 -1.156175 1.687304 23 1 0 1.708720 -1.131201 2.425604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321316 0.000000 3 C 2.435743 1.469758 0.000000 4 C 2.848750 2.435746 1.321317 0.000000 5 C 3.715049 3.497798 3.209527 3.170699 0.000000 6 C 4.218396 4.329002 3.922541 3.360583 1.491417 7 O 3.993794 4.502426 4.502313 3.993471 2.306713 8 C 3.360715 3.922648 4.328975 4.218109 2.286120 9 C 3.170640 3.209515 3.497877 3.714999 1.315755 10 C 1.516943 2.499711 2.923459 2.599104 3.826245 11 C 2.599108 2.923474 2.499720 1.516945 3.547040 12 H 1.074420 2.085033 3.419163 3.922693 4.382917 13 H 2.084058 1.073411 2.188230 3.375059 4.044986 14 H 3.375059 2.188230 1.073411 2.084057 3.620468 15 H 3.922694 3.419164 2.085033 1.074420 3.554774 16 H 4.218753 3.667352 3.089911 3.199127 1.062685 17 O 5.099368 5.141502 4.454849 3.637464 2.440280 18 O 3.637547 4.454997 5.141474 5.099002 3.442843 19 H 3.198860 3.089861 3.667529 4.218780 2.150137 20 H 2.138256 3.237581 3.725945 3.341178 3.727378 21 H 2.108899 3.142394 3.633186 3.300472 4.910386 22 H 3.340966 3.725733 3.237473 2.138265 3.293226 23 H 3.300699 3.633462 3.142559 2.108914 4.597012 6 7 8 9 10 6 C 0.000000 7 O 1.393276 0.000000 8 C 2.281594 1.393270 0.000000 9 C 2.286120 2.306712 1.491419 0.000000 10 C 3.763084 3.405222 3.254423 3.547075 0.000000 11 C 3.254380 3.404793 3.762492 3.825918 1.563574 12 H 4.927424 4.473026 3.588773 3.554677 2.209955 13 H 5.101360 5.284476 4.514476 3.620433 3.477880 14 H 4.514296 5.284362 5.101439 4.045205 3.995478 15 H 3.588521 4.472561 4.927089 4.382913 3.563138 16 H 2.243848 3.313478 3.330660 2.150137 4.474915 17 O 1.187398 2.269187 3.411411 3.442843 4.442688 18 O 3.411415 2.269187 1.187400 2.440279 3.567104 19 H 3.330659 3.313476 2.243850 1.062684 3.983813 20 H 3.448120 2.722451 2.570586 3.293568 1.081906 21 H 4.776555 4.333796 4.201237 4.597105 1.085617 22 H 2.570256 2.721481 3.446965 3.726607 2.188112 23 H 4.200980 4.333157 4.775887 4.910071 2.171803 11 12 13 14 15 11 C 0.000000 12 H 3.563137 0.000000 13 H 3.995495 2.415803 0.000000 14 H 3.477887 4.265765 2.473971 0.000000 15 H 2.209955 4.996277 4.265762 2.415799 0.000000 16 H 3.983997 4.962104 4.085171 3.181383 3.370105 17 O 3.567308 5.904609 5.972254 4.957497 3.530425 18 O 4.441922 3.530698 4.957813 5.972375 5.904190 19 H 4.474574 3.369703 3.181338 4.085586 4.962234 20 H 2.188122 2.512813 4.137565 4.779524 4.227828 21 H 2.171809 2.521274 4.033289 4.675976 4.202554 22 H 1.081902 4.227578 4.779272 4.137480 2.512942 23 H 1.085614 4.202803 4.676305 4.033431 2.521158 16 17 18 19 20 16 H 0.000000 17 O 2.833089 0.000000 18 O 4.464265 4.482753 0.000000 19 H 2.655352 4.464265 2.833085 0.000000 20 H 4.571624 4.207537 2.706718 3.840971 0.000000 21 H 5.533573 5.365458 4.317409 4.960791 1.725968 22 H 3.840972 2.706919 4.206201 4.570856 2.313507 23 H 4.960952 4.317319 5.364604 5.533313 2.865931 21 22 23 21 H 0.000000 22 H 2.866131 0.000000 23 H 2.262880 1.725956 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124614 0.7713969 0.6261263 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.1508755639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000241 0.000000 0.000205 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.641791331 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.97D-04 3.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.91D-06 3.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-10 2.34D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.84D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.83D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001884370 0.000037906 0.001322717 2 6 0.000455614 0.000043511 0.000525671 3 6 0.000455480 -0.000043719 0.000526074 4 6 0.001883845 -0.000037439 0.001323522 5 6 -0.002999358 -0.000013102 -0.002137348 6 6 -0.001097758 -0.000020934 -0.000799485 7 8 -0.000421429 -0.000000569 -0.000456170 8 6 -0.001097374 0.000020415 -0.000798899 9 6 -0.002999025 0.000013195 -0.002136911 10 6 0.002000673 0.000011324 0.001397301 11 6 0.001999659 -0.000009881 0.001397363 12 1 0.000210226 -0.000000023 0.000143810 13 1 -0.000007266 0.000001279 0.000019660 14 1 -0.000007271 -0.000001340 0.000019716 15 1 0.000210154 0.000000062 0.000143934 16 1 -0.000326477 0.000004868 -0.000221310 17 8 -0.000210127 0.000042878 -0.000235820 18 8 -0.000209315 -0.000043929 -0.000234454 19 1 -0.000326409 -0.000004823 -0.000221240 20 1 0.000160286 -0.000014957 0.000083716 21 1 0.000140775 0.000012100 0.000127248 22 1 0.000160179 0.000015185 0.000083607 23 1 0.000140545 -0.000012005 0.000127299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999358 RMS 0.000896556 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.002517119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.01367 # 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 1.796796 1.424565 0.345336 2 6 0 2.385040 0.734734 -0.615736 3 6 0 2.384868 -0.735377 -0.615422 4 6 0 1.796377 -1.424663 0.345891 5 6 0 -0.732786 -0.657876 -1.462648 6 6 0 -1.510499 -1.140775 -0.284842 7 8 0 -1.945758 0.000050 0.385964 8 6 0 -1.510333 1.140815 -0.284825 9 6 0 -0.732699 0.657819 -1.462646 10 6 0 1.167137 0.782119 1.566801 11 6 0 1.166698 -0.781557 1.567002 12 1 0 1.778759 2.498426 0.316211 13 1 0 2.857272 1.236544 -1.438763 14 1 0 2.857051 -1.237649 -1.438194 15 1 0 1.778071 -2.498530 0.317207 16 1 0 -0.267773 -1.327776 -2.144247 17 8 0 -1.750555 -2.241259 0.090794 18 8 0 -1.750218 2.241334 0.090823 19 1 0 -0.267599 1.327660 -2.144243 20 1 0 0.159676 1.156456 1.692955 21 1 0 1.719161 1.132482 2.433416 22 1 0 0.158988 -1.155283 1.692944 23 1 0 1.718240 -1.132000 2.433887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321195 0.000000 3 C 2.436028 1.470111 0.000000 4 C 2.849228 2.436031 1.321196 0.000000 5 C 3.742213 3.518162 3.231651 3.202412 0.000000 6 C 4.232765 4.336156 3.930332 3.378438 1.491729 7 O 4.004698 4.505439 4.505325 4.004371 2.306845 8 C 3.378568 3.930437 4.336125 4.232470 2.286293 9 C 3.202349 3.231636 3.518239 3.742159 1.315695 10 C 1.516966 2.499800 2.923655 2.599317 3.854979 11 C 2.599320 2.923669 2.499809 1.516968 3.578004 12 H 1.074407 2.084877 3.419472 3.923240 4.408451 13 H 2.083979 1.073401 2.188499 3.375279 4.059300 14 H 3.375278 2.188499 1.073401 2.083978 3.636436 15 H 3.923241 3.419473 2.084876 1.074407 3.586126 16 H 4.246864 3.691574 3.118453 3.235875 1.062817 17 O 5.107520 5.143818 4.457369 3.648647 2.440520 18 O 3.648725 4.457514 5.143785 5.107144 3.442943 19 H 3.235602 3.118395 3.691747 4.246886 2.150192 20 H 2.137317 3.234215 3.722783 3.339991 3.747816 21 H 2.109839 3.146256 3.636960 3.301926 4.939306 22 H 3.339773 3.722563 3.234102 2.137325 3.316691 23 H 3.302157 3.637240 3.146424 2.109854 4.627668 6 7 8 9 10 6 C 0.000000 7 O 1.393167 0.000000 8 C 2.281590 1.393161 0.000000 9 C 2.286293 2.306845 1.491731 0.000000 10 C 3.780984 3.419960 3.275062 3.578041 0.000000 11 C 3.275018 3.419523 3.780379 3.854643 1.563676 12 H 4.942091 4.485395 3.608667 3.586026 2.209924 13 H 5.104959 5.284661 4.518485 3.636397 3.477998 14 H 4.518307 5.284546 5.105036 4.059520 3.995656 15 H 3.608414 4.484923 4.941749 4.408444 3.563339 16 H 2.244265 3.313718 3.330968 2.150192 4.503611 17 O 1.187347 2.269074 3.411337 3.442943 4.453351 18 O 3.411342 2.269074 1.187349 2.440518 3.580332 19 H 3.330968 3.313716 2.244267 1.062817 4.015960 20 H 3.460988 2.734658 2.588588 3.317045 1.082137 21 H 4.794510 4.348114 4.221201 4.627766 1.085590 22 H 2.588249 2.733669 3.459808 3.747024 2.187649 23 H 4.220938 4.347460 4.793826 4.938980 2.172419 11 12 13 14 15 11 C 0.000000 12 H 3.563338 0.000000 13 H 3.995672 2.415672 0.000000 14 H 3.478005 4.266018 2.474193 0.000000 15 H 2.209924 4.996956 4.266015 2.415668 0.000000 16 H 4.016146 4.988183 4.103578 3.204865 3.408064 17 O 3.580542 5.913669 5.972162 4.957325 3.545229 18 O 4.452568 3.545500 4.957641 5.972281 5.913238 19 H 4.503258 3.407654 3.204812 4.103992 4.988310 20 H 2.187658 2.513511 4.134138 4.776156 4.227388 21 H 2.172426 2.520300 4.037313 4.679924 4.203102 22 H 1.082133 4.227132 4.775894 4.134049 2.513642 23 H 1.085587 4.203356 4.680258 4.037458 2.520183 16 17 18 19 20 16 H 0.000000 17 O 2.833461 0.000000 18 O 4.464497 4.482593 0.000000 19 H 2.655436 4.464497 2.833457 0.000000 20 H 4.591105 4.214305 2.718728 3.864707 0.000000 21 H 5.563792 5.376702 4.330575 4.994024 1.726514 22 H 3.864701 2.718930 4.212940 4.590314 2.311739 23 H 4.994186 4.330482 5.375828 5.563520 2.866205 21 22 23 21 H 0.000000 22 H 2.866410 0.000000 23 H 2.264482 1.726501 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1096902 0.7656989 0.6232138 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.8377834212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000233 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.642401893 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.10D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.98D-04 3.52D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-06 3.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-10 2.35D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.86D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.82D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001687488 0.000027862 0.001198673 2 6 0.000428853 0.000037397 0.000508397 3 6 0.000428815 -0.000037578 0.000508868 4 6 0.001687039 -0.000027372 0.001199522 5 6 -0.002779995 -0.000014149 -0.001963117 6 6 -0.000994967 -0.000019374 -0.000736899 7 8 -0.000311765 -0.000000580 -0.000392973 8 6 -0.000994558 0.000018841 -0.000736295 9 6 -0.002779666 0.000014216 -0.001962687 10 6 0.001861720 0.000009787 0.001303706 11 6 0.001860494 -0.000008339 0.001303689 12 1 0.000184333 -0.000000122 0.000127324 13 1 -0.000007489 0.000000862 0.000020077 14 1 -0.000007472 -0.000000923 0.000020146 15 1 0.000184279 0.000000165 0.000127457 16 1 -0.000308959 0.000005636 -0.000204497 17 8 -0.000203014 0.000039385 -0.000260327 18 8 -0.000202124 -0.000040446 -0.000258911 19 1 -0.000308893 -0.000005592 -0.000204430 20 1 0.000150397 -0.000013064 0.000085837 21 1 0.000137752 0.000010631 0.000115345 22 1 0.000150259 0.000013315 0.000085691 23 1 0.000137472 -0.000010559 0.000115404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779995 RMS 0.000825189 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 = 0.000000072 at pt 68 Maximum DWI gradient std dev = 0.002677213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.29424 # 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 1.806590 1.424772 0.352496 2 6 0 2.387644 0.734895 -0.612757 3 6 0 2.387472 -0.735539 -0.612439 4 6 0 1.806167 -1.424866 0.353057 5 6 0 -0.749308 -0.657852 -1.474345 6 6 0 -1.516331 -1.140775 -0.289187 7 8 0 -1.947003 0.000048 0.384367 8 6 0 -1.516163 1.140811 -0.289166 9 6 0 -0.749219 0.657795 -1.474340 10 6 0 1.178233 0.782173 1.574575 11 6 0 1.177785 -0.781601 1.574775 12 1 0 1.791412 2.498710 0.325109 13 1 0 2.856899 1.236639 -1.437511 14 1 0 2.856681 -1.237748 -1.436937 15 1 0 1.790721 -2.498811 0.326114 16 1 0 -0.289075 -1.327824 -2.159306 17 8 0 -1.751500 -2.241185 0.089585 18 8 0 -1.751159 2.241255 0.089621 19 1 0 -0.288897 1.327710 -2.159296 20 1 0 0.170008 1.155621 1.699176 21 1 0 1.729210 1.133236 2.441541 22 1 0 0.169307 -1.154429 1.699153 23 1 0 1.728268 -1.132750 2.442017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321086 0.000000 3 C 2.436281 1.470434 0.000000 4 C 2.849637 2.436283 1.321087 0.000000 5 C 3.769255 3.538722 3.253968 3.233909 0.000000 6 C 4.246833 4.343254 3.938069 3.395907 1.492025 7 O 4.015011 4.508151 4.508036 4.014679 2.306971 8 C 3.396034 3.938171 4.343220 4.246531 2.286461 9 C 3.233843 3.253948 3.538797 3.769198 1.315647 10 C 1.516984 2.499866 2.923822 2.599505 3.883941 11 C 2.599508 2.923835 2.499874 1.516987 3.609174 12 H 1.074395 2.084737 3.419744 3.923703 4.433642 13 H 2.083908 1.073391 2.188742 3.375467 4.073719 14 H 3.375467 2.188742 1.073391 2.083907 3.652511 15 H 3.923704 3.419744 2.084736 1.074395 3.616979 16 H 4.275248 3.716376 3.147619 3.272832 1.062943 17 O 5.115502 5.146149 4.459922 3.659617 2.440740 18 O 3.659689 4.460062 5.146111 5.115116 3.443039 19 H 3.272550 3.147552 3.716545 4.275264 2.150254 20 H 2.136443 3.231092 3.719839 3.338857 3.768961 21 H 2.110708 3.149753 3.640388 3.303267 4.968422 22 H 3.338631 3.719609 3.230973 2.136451 3.340888 23 H 3.303506 3.640675 3.149925 2.110724 4.658520 6 7 8 9 10 6 C 0.000000 7 O 1.393064 0.000000 8 C 2.281586 1.393058 0.000000 9 C 2.286461 2.306970 1.492028 0.000000 10 C 3.798948 3.434445 3.295742 3.609213 0.000000 11 C 3.295697 3.433999 3.798328 3.883594 1.563774 12 H 4.956246 4.496952 3.627848 3.616876 2.209899 13 H 5.108414 5.284494 4.522340 3.652466 3.478092 14 H 4.522164 5.284379 5.108491 4.073941 3.995807 15 H 3.627597 4.496474 4.955896 4.433632 3.563517 16 H 2.244659 3.313946 3.331265 2.150254 4.532874 17 O 1.187298 2.268974 3.411266 3.443039 4.464215 18 O 3.411270 2.268974 1.187300 2.440739 3.593792 19 H 3.331264 3.313944 2.244661 1.062943 4.048687 20 H 3.474300 2.746964 2.607086 3.341260 1.082362 21 H 4.812644 4.362411 4.241375 4.658624 1.085566 22 H 2.606733 2.745951 3.473089 3.768144 2.187208 23 H 4.241104 4.361740 4.811941 4.968083 2.172999 11 12 13 14 15 11 C 0.000000 12 H 3.563516 0.000000 13 H 3.995821 2.415557 0.000000 14 H 3.478098 4.266231 2.474388 0.000000 15 H 2.209899 4.997522 4.266228 2.415553 0.000000 16 H 4.048876 5.014290 4.122452 3.228887 3.445879 17 O 3.594006 5.922357 5.971987 4.957064 3.559445 18 O 4.463413 3.559712 4.957377 5.972105 5.921915 19 H 4.532508 3.445460 3.228823 4.122867 5.014413 20 H 2.187217 2.514141 4.130952 4.773011 4.226924 21 H 2.173006 2.519459 4.040968 4.683519 4.203639 22 H 1.082358 4.226660 4.772738 4.130857 2.514276 23 H 1.085563 4.203902 4.683861 4.041116 2.519339 16 17 18 19 20 16 H 0.000000 17 O 2.833801 0.000000 18 O 4.464716 4.482440 0.000000 19 H 2.655533 4.464716 2.833797 0.000000 20 H 4.611523 4.221524 2.731328 3.889476 0.000000 21 H 5.594469 5.388299 4.344215 5.027751 1.727055 22 H 3.889459 2.731528 4.220125 4.610704 2.310050 23 H 5.027912 4.344117 5.387401 5.594184 2.866467 21 22 23 21 H 0.000000 22 H 2.866680 0.000000 23 H 2.265987 1.727043 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069911 0.7600746 0.6203076 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.5427227799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000224 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.642964220 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.14D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.98D-04 3.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.93D-06 3.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-10 2.35D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.81D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001509239 0.000020044 0.001086962 2 6 0.000399675 0.000032217 0.000488749 3 6 0.000399733 -0.000032376 0.000489286 4 6 0.001508871 -0.000019531 0.001087861 5 6 -0.002575992 -0.000015021 -0.001803331 6 6 -0.000897969 -0.000017919 -0.000678509 7 8 -0.000205306 -0.000000593 -0.000333821 8 6 -0.000897531 0.000017371 -0.000677885 9 6 -0.002575662 0.000015066 -0.001802903 10 6 0.001724962 0.000008414 0.001213263 11 6 0.001723537 -0.000006952 0.001213170 12 1 0.000161598 -0.000000146 0.000112963 13 1 -0.000007753 0.000000521 0.000020312 14 1 -0.000007713 -0.000000583 0.000020391 15 1 0.000161563 0.000000193 0.000113105 16 1 -0.000292175 0.000006465 -0.000188433 17 8 -0.000192380 0.000035806 -0.000277921 18 8 -0.000191401 -0.000036878 -0.000276448 19 1 -0.000292108 -0.000006422 -0.000188369 20 1 0.000140475 -0.000011417 0.000086331 21 1 0.000133180 0.000009293 0.000104504 22 1 0.000140306 0.000011690 0.000086148 23 1 0.000132852 -0.000009243 0.000104573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575992 RMS 0.000758824 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 = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.002902920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.57482 # 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 1.816098 1.424949 0.359558 2 6 0 2.390266 0.735042 -0.609649 3 6 0 2.390095 -0.735687 -0.609328 4 6 0 1.815674 -1.425039 0.360125 5 6 0 -0.765942 -0.657832 -1.486028 6 6 0 -1.522042 -1.140774 -0.293526 7 8 0 -1.947837 0.000045 0.382925 8 6 0 -1.521871 1.140807 -0.293501 9 6 0 -0.765850 0.657776 -1.486020 10 6 0 1.189381 0.782225 1.582431 11 6 0 1.188923 -0.781643 1.582630 12 1 0 1.803466 2.498947 0.333699 13 1 0 2.856475 1.236723 -1.436155 14 1 0 2.856260 -1.237837 -1.435573 15 1 0 1.802773 -2.499045 0.334716 16 1 0 -0.310869 -1.327876 -2.174542 17 8 0 -1.752463 -2.241117 0.088198 18 8 0 -1.752117 2.241182 0.088242 19 1 0 -0.310685 1.327764 -2.174526 20 1 0 0.180474 1.154825 1.705921 21 1 0 1.739699 1.133943 2.449524 22 1 0 0.179757 -1.153611 1.705881 23 1 0 1.738729 -1.133454 2.450006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320986 0.000000 3 C 2.436505 1.470729 0.000000 4 C 2.849988 2.436508 1.320987 0.000000 5 C 3.796195 3.559465 3.276467 3.265215 0.000000 6 C 4.260591 4.350261 3.945712 3.412977 1.492306 7 O 4.024687 4.510495 4.510379 4.024351 2.307090 8 C 3.413101 3.945809 4.350224 4.260281 2.286624 9 C 3.265145 3.276441 3.559539 3.796134 1.315608 10 C 1.516999 2.499913 2.923965 2.599670 3.913118 11 C 2.599673 2.923978 2.499921 1.517001 3.640534 12 H 1.074384 2.084611 3.419984 3.924094 4.458533 13 H 2.083842 1.073381 2.188961 3.375628 4.088243 14 H 3.375628 2.188961 1.073380 2.083841 3.668692 15 H 3.924095 3.419984 2.084610 1.074384 3.647392 16 H 4.303916 3.741744 3.177387 3.310010 1.063063 17 O 5.123310 5.148468 4.462471 3.670358 2.440943 18 O 3.670424 4.462606 5.148424 5.122912 3.443130 19 H 3.309719 3.177310 3.741909 4.303927 2.150321 20 H 2.135632 3.228198 3.717100 3.337775 3.790774 21 H 2.111510 3.152919 3.643502 3.304504 4.997725 22 H 3.337539 3.716859 3.228072 2.135640 3.365773 23 H 3.304752 3.643799 3.153098 2.111527 4.689558 6 7 8 9 10 6 C 0.000000 7 O 1.392966 0.000000 8 C 2.281581 1.392960 0.000000 9 C 2.286623 2.307089 1.492309 0.000000 10 C 3.816930 3.448588 3.316412 3.640578 0.000000 11 C 3.316364 3.448129 3.816292 3.912758 1.563868 12 H 4.969908 4.507684 3.646339 3.647283 2.209879 13 H 5.111702 5.283923 4.526010 3.668638 3.478164 14 H 4.525839 5.283809 5.111780 4.088469 3.995933 15 H 3.646091 4.507199 4.969550 4.458522 3.563674 16 H 2.245032 3.314163 3.331551 2.150322 4.562688 17 O 1.187250 2.268885 3.411198 3.443130 4.475240 18 O 3.411203 2.268885 1.187252 2.440942 3.607433 19 H 3.331550 3.314161 2.245034 1.063062 4.081977 20 H 3.487997 2.759265 2.625997 3.366166 1.082578 21 H 4.830902 4.376583 4.261698 4.689671 1.085544 22 H 2.625627 2.758222 3.486749 3.789924 2.186788 23 H 4.261414 4.375890 4.830177 4.997372 2.173544 11 12 13 14 15 11 C 0.000000 12 H 3.563673 0.000000 13 H 3.995947 2.415454 0.000000 14 H 3.478171 4.266410 2.474560 0.000000 15 H 2.209880 4.997992 4.266407 2.415451 0.000000 16 H 4.082167 5.040462 4.141793 3.253442 3.483604 17 O 3.607651 5.930692 5.971711 4.956690 3.573094 18 O 4.474414 3.573354 4.956999 5.971827 5.930240 19 H 4.562307 3.483173 3.253365 4.142210 5.040582 20 H 2.186797 2.514709 4.127993 4.770078 4.226443 21 H 2.173552 2.518733 4.044286 4.686793 4.204163 22 H 1.082574 4.226168 4.769791 4.127892 2.514849 23 H 1.085541 4.204437 4.687147 4.044440 2.518609 16 17 18 19 20 16 H 0.000000 17 O 2.834114 0.000000 18 O 4.464925 4.482299 0.000000 19 H 2.655640 4.464925 2.834110 0.000000 20 H 4.632841 4.229148 2.744443 3.915229 0.000000 21 H 5.625599 5.400193 4.358258 5.061964 1.727589 22 H 3.915197 2.744639 4.227708 4.631989 2.308436 23 H 5.062124 4.358151 5.399269 5.625300 2.866713 21 22 23 21 H 0.000000 22 H 2.866937 0.000000 23 H 2.267398 1.727577 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1043621 0.7545346 0.6174155 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.2675666699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000212 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.643481679 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-04 3.57D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.93D-06 3.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.08D-10 2.35D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.88D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.80D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347663 0.000013963 0.000986274 2 6 0.000368441 0.000027829 0.000467308 3 6 0.000368596 -0.000027970 0.000467911 4 6 0.001347382 -0.000013426 0.000987228 5 6 -0.002386272 -0.000015777 -0.001656685 6 6 -0.000806628 -0.000016572 -0.000624156 7 8 -0.000103682 -0.000000608 -0.000279693 8 6 -0.000806155 0.000016008 -0.000623508 9 6 -0.002385936 0.000015801 -0.001656255 10 6 0.001591581 0.000007208 0.001126472 11 6 0.001589964 -0.000005724 0.001126306 12 1 0.000141615 -0.000000130 0.000100439 13 1 -0.000008100 0.000000240 0.000020369 14 1 -0.000008038 -0.000000303 0.000020458 15 1 0.000141598 0.000000181 0.000100590 16 1 -0.000276152 0.000007353 -0.000173099 17 8 -0.000178213 0.000032267 -0.000289302 18 8 -0.000177135 -0.000033356 -0.000287766 19 1 -0.000276084 -0.000007309 -0.000173037 20 1 0.000130640 -0.000009988 0.000085509 21 1 0.000127425 0.000008087 0.000094634 22 1 0.000130441 0.000010283 0.000085289 23 1 0.000127051 -0.000008057 0.000094712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386272 RMS 0.000697169 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003202258 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.85539 # 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 1.825322 1.425101 0.366534 2 6 0 2.392879 0.735176 -0.606423 3 6 0 2.392709 -0.735822 -0.606098 4 6 0 1.824895 -1.425187 0.367108 5 6 0 -0.782698 -0.657817 -1.497707 6 6 0 -1.527611 -1.140774 -0.297861 7 8 0 -1.948210 0.000041 0.381651 8 6 0 -1.527436 1.140802 -0.297831 9 6 0 -0.782604 0.657760 -1.497696 10 6 0 1.200548 0.782274 1.590359 11 6 0 1.200077 -0.781682 1.590557 12 1 0 1.814952 2.499145 0.342016 13 1 0 2.855981 1.236797 -1.434697 14 1 0 2.855772 -1.237917 -1.434106 15 1 0 1.814258 -2.499239 0.343048 16 1 0 -0.333163 -1.327932 -2.189956 17 8 0 -1.753422 -2.241056 0.086642 18 8 0 -1.753070 2.241115 0.086694 19 1 0 -0.332974 1.327823 -2.189933 20 1 0 0.191033 1.154065 1.713141 21 1 0 1.750555 1.134604 2.457377 22 1 0 0.190297 -1.152825 1.713080 23 1 0 1.749550 -1.134114 2.457867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320895 0.000000 3 C 2.436705 1.470999 0.000000 4 C 2.850289 2.436707 1.320896 0.000000 5 C 3.823050 3.580378 3.299131 3.296352 0.000000 6 C 4.274025 4.357137 3.953214 3.429632 1.492573 7 O 4.033679 4.512401 4.512285 4.033337 2.307202 8 C 3.429751 3.953306 4.357096 4.273707 2.286781 9 C 3.296277 3.299098 3.580451 3.822985 1.315577 10 C 1.517010 2.499945 2.924088 2.599816 3.942497 11 C 2.599818 2.924099 2.499953 1.517012 3.672072 12 H 1.074374 2.084496 3.420195 3.924425 4.483166 13 H 2.083782 1.073370 2.189161 3.375766 4.102867 14 H 3.375766 2.189161 1.073370 2.083781 3.684973 15 H 3.924426 3.420196 2.084495 1.074373 3.677417 16 H 4.332884 3.767664 3.207737 3.347424 1.063176 17 O 5.130931 5.150739 4.464977 3.680850 2.441129 18 O 3.680906 4.465104 5.150689 5.130520 3.443218 19 H 3.347122 3.207648 3.767826 4.332889 2.150394 20 H 2.134879 3.225519 3.714555 3.336743 3.813216 21 H 2.112251 3.155787 3.646331 3.305644 5.027209 22 H 3.336495 3.714299 3.225383 2.134886 3.391299 23 H 3.305904 3.646642 3.155974 2.112268 4.720774 6 7 8 9 10 6 C 0.000000 7 O 1.392874 0.000000 8 C 2.281576 1.392868 0.000000 9 C 2.286781 2.307201 1.492575 0.000000 10 C 3.834884 3.462302 3.337020 3.672122 0.000000 11 C 3.336967 3.461828 3.834225 3.942121 1.563956 12 H 4.983089 4.517574 3.664158 3.677300 2.209864 13 H 5.114794 5.282890 4.529461 3.684908 3.478220 14 H 4.529297 5.282778 5.114874 4.103098 3.996039 15 H 3.663916 4.517085 4.982724 4.483154 3.563812 16 H 2.245385 3.314370 3.331827 2.150394 4.593040 17 O 1.187204 2.268808 3.411137 3.443218 4.486382 18 O 3.411141 2.268808 1.187206 2.441128 3.621199 19 H 3.331826 3.314368 2.245388 1.063176 4.115814 20 H 3.502021 2.771461 2.645245 3.391720 1.082785 21 H 4.849232 4.390527 4.282106 4.720897 1.085524 22 H 2.644851 2.770381 3.500728 3.812327 2.186384 23 H 4.281807 4.389808 4.848480 5.026838 2.174056 11 12 13 14 15 11 C 0.000000 12 H 3.563811 0.000000 13 H 3.996052 2.415362 0.000000 14 H 3.478226 4.266561 2.474714 0.000000 15 H 2.209864 4.998384 4.266559 2.415359 0.000000 16 H 4.116004 5.066734 4.161597 3.278523 3.521290 17 O 3.621421 5.938688 5.971309 4.956170 3.586188 18 O 4.485530 3.586439 4.956473 5.971424 5.938223 19 H 4.592642 3.520845 3.278430 4.162018 5.066853 20 H 2.186393 2.515220 4.125248 4.767344 4.225949 21 H 2.174064 2.518108 4.047301 4.689775 4.204671 22 H 1.082782 4.225660 4.767040 4.125140 2.515367 23 H 1.085522 4.204958 4.690145 4.047462 2.517978 16 17 18 19 20 16 H 0.000000 17 O 2.834401 0.000000 18 O 4.465127 4.482171 0.000000 19 H 2.655755 4.465127 2.834396 0.000000 20 H 4.655024 4.237128 2.757996 3.941923 0.000000 21 H 5.657178 5.412330 4.372629 5.096657 1.728113 22 H 3.941873 2.758186 4.235638 4.654132 2.306890 23 H 5.096814 4.372510 5.411375 5.656862 2.866942 21 22 23 21 H 0.000000 22 H 2.867179 0.000000 23 H 2.268718 1.728100 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1018012 0.7490901 0.6145457 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.0143077970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000198 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.643957425 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.00D-04 3.58D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.94D-06 3.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-08 2.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-10 2.35D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.89D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.79D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200970 0.000009238 0.000895410 2 6 0.000335527 0.000024116 0.000444590 3 6 0.000335782 -0.000024243 0.000445260 4 6 0.001200784 -0.000008678 0.000896425 5 6 -0.002209851 -0.000016463 -0.001522011 6 6 -0.000720793 -0.000015335 -0.000573670 7 8 -0.000008164 -0.000000625 -0.000231264 8 6 -0.000720282 0.000014754 -0.000572995 9 6 -0.002209504 0.000016470 -0.001521574 10 6 0.001462507 0.000006163 0.001043700 11 6 0.001460698 -0.000004652 0.001043461 12 1 0.000124017 -0.000000096 0.000089496 13 1 -0.000008563 0.000000007 0.000020260 14 1 -0.000008478 -0.000000071 0.000020359 15 1 0.000124020 0.000000151 0.000089659 16 1 -0.000260904 0.000008298 -0.000158466 17 8 -0.000160534 0.000028885 -0.000295136 18 8 -0.000159346 -0.000029995 -0.000293530 19 1 -0.000260834 -0.000008253 -0.000158405 20 1 0.000120988 -0.000008749 0.000083652 21 1 0.000120813 0.000007008 0.000085647 22 1 0.000120757 0.000009066 0.000083393 23 1 0.000120391 -0.000006996 0.000085737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209851 RMS 0.000639948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 68 Maximum DWI gradient std dev = 0.003585505 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 8.13596 # 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 1.834257 1.425232 0.373433 2 6 0 2.395452 0.735300 -0.603088 3 6 0 2.395284 -0.735947 -0.602757 4 6 0 1.833829 -1.425314 0.374016 5 6 0 -0.799586 -0.657805 -1.509396 6 6 0 -1.533017 -1.140775 -0.302190 7 8 0 -1.948073 0.000037 0.380549 8 6 0 -1.532838 1.140798 -0.302155 9 6 0 -0.799489 0.657748 -1.509382 10 6 0 1.211696 0.782322 1.598352 11 6 0 1.211210 -0.781717 1.598547 12 1 0 1.825896 2.499310 0.350095 13 1 0 2.855394 1.236864 -1.433141 14 1 0 2.855193 -1.237989 -1.432538 15 1 0 1.825204 -2.499400 0.351142 16 1 0 -0.355969 -1.327991 -2.205547 17 8 0 -1.754348 -2.241003 0.084927 18 8 0 -1.753988 2.241055 0.084989 19 1 0 -0.355775 1.327885 -2.205518 20 1 0 0.201645 1.153340 1.720793 21 1 0 1.761710 1.135222 2.465112 22 1 0 0.200884 -1.152069 1.720707 23 1 0 1.760663 -1.134732 2.465612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320810 0.000000 3 C 2.436882 1.471247 0.000000 4 C 2.850546 2.436884 1.320811 0.000000 5 C 3.849834 3.601445 3.321942 3.327340 0.000000 6 C 4.287119 4.363836 3.960528 3.445849 1.492825 7 O 4.041937 4.513797 4.513681 4.041591 2.307308 8 C 3.445961 3.960612 4.363792 4.286792 2.286933 9 C 3.327257 3.321901 3.601518 3.849766 1.315553 10 C 1.517017 2.499965 2.924192 2.599943 3.972067 11 C 2.599945 2.924203 2.499973 1.517020 3.703778 12 H 1.074364 2.084390 3.420382 3.924705 4.507576 13 H 2.083726 1.073360 2.189342 3.375885 4.117580 14 H 3.375884 2.189342 1.073360 2.083726 3.701342 15 H 3.924706 3.420383 2.084390 1.074364 3.707101 16 H 4.362163 3.794122 3.238650 3.385090 1.063284 17 O 5.138346 5.152920 4.467388 3.691062 2.441301 18 O 3.691107 4.467505 5.152863 5.137921 3.443303 19 H 3.384775 3.238547 3.794281 4.362162 2.150469 20 H 2.134180 3.223037 3.712188 3.335759 3.836252 21 H 2.112934 3.158388 3.648905 3.306694 5.056866 22 H 3.335495 3.711914 3.222892 2.134186 3.417426 23 H 3.306969 3.649232 3.158585 2.112952 4.752160 6 7 8 9 10 6 C 0.000000 7 O 1.392788 0.000000 8 C 2.281573 1.392781 0.000000 9 C 2.286933 2.307308 1.492828 0.000000 10 C 3.852767 3.475508 3.357514 3.703835 0.000000 11 C 3.357456 3.475016 3.852082 3.971674 1.564038 12 H 4.995798 4.526604 3.681315 3.706973 2.209851 13 H 5.117653 5.281336 4.532653 3.701264 3.478261 14 H 4.532497 5.281228 5.117735 4.117818 3.996127 15 H 3.681080 4.526110 4.995426 4.507565 3.563933 16 H 2.245721 3.314566 3.332093 2.150469 4.623921 17 O 1.187160 2.268740 3.411081 3.443303 4.497595 18 O 3.411086 2.268741 1.187162 2.441300 3.635032 19 H 3.332092 3.314564 2.245723 1.063283 4.150184 20 H 3.516316 2.783460 2.664753 3.417881 1.082982 21 H 4.867581 4.404150 4.302539 4.752296 1.085507 22 H 2.664330 2.782335 3.514968 3.835317 2.185995 23 H 4.302220 4.403398 4.866798 5.056475 2.174534 11 12 13 14 15 11 C 0.000000 12 H 3.563932 0.000000 13 H 3.996140 2.415278 0.000000 14 H 3.478267 4.266689 2.474852 0.000000 15 H 2.209851 4.998710 4.266687 2.415274 0.000000 16 H 4.150374 5.093141 4.181859 3.304120 3.558985 17 O 3.635258 5.946346 5.970746 4.955463 3.598726 18 O 4.496711 3.598965 4.955757 5.970862 5.945870 19 H 4.623502 3.558522 3.304006 4.182287 5.093258 20 H 2.186003 2.515680 4.122701 4.764795 4.225446 21 H 2.174543 2.517569 4.050043 4.692495 4.205160 22 H 1.082978 4.225140 4.764470 4.122583 2.515835 23 H 1.085504 4.205464 4.692885 4.050214 2.517433 16 17 18 19 20 16 H 0.000000 17 O 2.834665 0.000000 18 O 4.465322 4.482058 0.000000 19 H 2.655876 4.465322 2.834661 0.000000 20 H 4.678043 4.245413 2.771909 3.969521 0.000000 21 H 5.689204 5.424650 4.387252 5.131826 1.728624 22 H 3.969446 2.772091 4.243865 4.677101 2.305409 23 H 5.131979 4.387118 5.423659 5.688870 2.867153 21 22 23 21 H 0.000000 22 H 2.867405 0.000000 23 H 2.269954 1.728611 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0993068 0.7437529 0.6117070 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.7850987039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000182 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.644394417 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.25D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.01D-04 3.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.94D-06 3.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-08 2.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.05D-10 2.35D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.90D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.78D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067547 0.000005575 0.000813291 2 6 0.000301312 0.000020980 0.000421041 3 6 0.000301674 -0.000021094 0.000421781 4 6 0.001067466 -0.000004988 0.000814374 5 6 -0.002045840 -0.000017120 -0.001398262 6 6 -0.000640300 -0.000014215 -0.000526878 7 8 0.000080321 -0.000000646 -0.000188935 8 6 -0.000639745 0.000013616 -0.000526172 9 6 -0.002045478 0.000017111 -0.001397815 10 6 0.001338444 0.000005274 0.000965194 11 6 0.001336437 -0.000003728 0.000964879 12 1 0.000108481 -0.000000056 0.000079913 13 1 -0.000009158 -0.000000189 0.000020002 14 1 -0.000009048 0.000000122 0.000020111 15 1 0.000108505 0.000000115 0.000080087 16 1 -0.000246433 0.000009301 -0.000144499 17 8 -0.000139414 0.000025767 -0.000296055 18 8 -0.000138105 -0.000026903 -0.000294372 19 1 -0.000246359 -0.000009254 -0.000144439 20 1 0.000111596 -0.000007675 0.000081007 21 1 0.000113618 0.000006049 0.000077466 22 1 0.000111332 0.000008013 0.000080709 23 1 0.000113148 -0.000006055 0.000077570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045840 RMS 0.000586908 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 = 0.000000056 at pt 68 Maximum DWI gradient std dev = 0.004064421 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 8.41654 # 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 1.842895 1.425345 0.380268 2 6 0 2.397951 0.735413 -0.599652 3 6 0 2.397787 -0.736061 -0.599314 4 6 0 1.842468 -1.425421 0.380860 5 6 0 -0.816618 -0.657796 -1.521106 6 6 0 -1.538238 -1.140777 -0.306514 7 8 0 -1.947384 0.000033 0.379621 8 6 0 -1.538054 1.140795 -0.306472 9 6 0 -0.816517 0.657739 -1.521088 10 6 0 1.222792 0.782366 1.606402 11 6 0 1.222288 -0.781748 1.606594 12 1 0 1.836320 2.499449 0.357963 13 1 0 2.854686 1.236923 -1.431493 14 1 0 2.854497 -1.238055 -1.430876 15 1 0 1.835631 -2.499533 0.359029 16 1 0 -0.379302 -1.328053 -2.221319 17 8 0 -1.755208 -2.240958 0.083067 18 8 0 -1.754839 2.241003 0.083140 19 1 0 -0.379100 1.327950 -2.221282 20 1 0 0.212270 1.152646 1.728839 21 1 0 1.773099 1.135799 2.472740 22 1 0 0.211480 -1.151339 1.728720 23 1 0 1.772002 -1.135311 2.473251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320732 0.000000 3 C 2.437039 1.471474 0.000000 4 C 2.850766 2.437041 1.320733 0.000000 5 C 3.876559 3.622645 3.344880 3.358193 0.000000 6 C 4.299851 4.370309 3.967596 3.461601 1.493065 7 O 4.049411 4.514608 4.514494 4.049061 2.307409 8 C 3.461705 3.967672 4.370262 4.299514 2.287080 9 C 3.358102 3.344829 3.622720 3.876488 1.315535 10 C 1.517022 2.499975 2.924281 2.600054 4.001820 11 C 2.600056 2.924292 2.499983 1.517025 3.735640 12 H 1.074356 2.084293 3.420548 3.924942 4.531796 13 H 2.083674 1.073349 2.189508 3.375986 4.132368 14 H 3.375985 2.189508 1.073349 2.083674 3.717785 15 H 3.924942 3.420548 2.084292 1.074356 3.736486 16 H 4.391766 3.821103 3.270104 3.423021 1.063386 17 O 5.145527 5.154960 4.469645 3.700953 2.441459 18 O 3.700983 4.469750 5.154896 5.145087 3.443385 19 H 3.422690 3.269984 3.821259 4.391760 2.150547 20 H 2.133530 3.220738 3.709986 3.334820 3.859852 21 H 2.113563 3.160750 3.651247 3.307661 5.086690 22 H 3.334537 3.709690 3.220580 2.133535 3.444116 23 H 3.307954 3.651596 3.160959 2.113583 4.783708 6 7 8 9 10 6 C 0.000000 7 O 1.392706 0.000000 8 C 2.281572 1.392700 0.000000 9 C 2.287080 2.307408 1.493067 0.000000 10 C 3.870532 3.488130 3.377844 3.735707 0.000000 11 C 3.377778 3.487615 3.869817 4.001405 1.564114 12 H 5.008035 4.534750 3.697812 3.736345 2.209840 13 H 5.120237 5.279196 4.535535 3.717690 3.478291 14 H 4.535392 5.279093 5.120324 4.132616 3.996201 15 H 3.697588 4.534254 5.007657 4.531787 3.564039 16 H 2.246038 3.314753 3.332350 2.150547 4.655322 17 O 1.187117 2.268682 3.411034 3.443384 4.508827 18 O 3.411039 2.268683 1.187119 2.441458 3.648867 19 H 3.332349 3.314751 2.246040 1.063385 4.185079 20 H 3.530826 2.795176 2.684449 3.444613 1.083168 21 H 4.885898 4.417363 4.322936 4.783859 1.085492 22 H 2.683989 2.793996 3.529412 3.858859 2.185619 23 H 4.322593 4.416573 4.885078 5.086276 2.174981 11 12 13 14 15 11 C 0.000000 12 H 3.564038 0.000000 13 H 3.996214 2.415200 0.000000 14 H 3.478297 4.266798 2.474978 0.000000 15 H 2.209840 4.998982 4.266796 2.415197 0.000000 16 H 4.185267 5.119711 4.202571 3.330218 3.596733 17 O 3.649097 5.953662 5.969981 4.954515 3.610698 18 O 4.507906 3.610920 4.954797 5.970098 5.953173 19 H 4.654879 3.596248 3.330079 4.203007 5.119830 20 H 2.185626 2.516092 4.120336 4.762417 4.224937 21 H 2.174991 2.517106 4.052541 4.694978 4.205630 22 H 1.083164 4.224610 4.762067 4.120207 2.516257 23 H 1.085489 4.205955 4.695394 4.052723 2.516960 16 17 18 19 20 16 H 0.000000 17 O 2.834909 0.000000 18 O 4.465512 4.481961 0.000000 19 H 2.656003 4.465512 2.834904 0.000000 20 H 4.701870 4.253949 2.786102 3.997988 0.000000 21 H 5.721677 5.437092 4.402046 5.167467 1.729121 22 H 3.997882 2.786271 4.252332 4.700869 2.303985 23 H 5.167615 4.401891 5.436058 5.721322 2.867344 21 22 23 21 H 0.000000 22 H 2.867615 0.000000 23 H 2.271110 1.729107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0968772 0.7385356 0.6089091 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5822985541 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000164 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.644795441 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.29D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.01D-04 3.58D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-06 3.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.25D-08 2.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-10 2.35D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.91D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.77D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945963 0.000002741 0.000738958 2 6 0.000266169 0.000018336 0.000397046 3 6 0.000266650 -0.000018440 0.000397863 4 6 0.000946001 -0.000002127 0.000740119 5 6 -0.001893439 -0.000017779 -0.001284501 6 6 -0.000564972 -0.000013221 -0.000483600 7 8 0.000161180 -0.000000669 -0.000152862 8 6 -0.000564367 0.000012602 -0.000482859 9 6 -0.001893056 0.000017756 -0.001284039 10 6 0.001219901 0.000004530 0.000891098 11 6 0.001217681 -0.000002940 0.000890703 12 1 0.000094724 -0.000000018 0.000071495 13 1 -0.000009893 -0.000000356 0.000019614 14 1 -0.000009756 0.000000285 0.000019733 15 1 0.000094772 0.000000080 0.000071683 16 1 -0.000232734 0.000010362 -0.000131160 17 8 -0.000114988 0.000023003 -0.000292674 18 8 -0.000113548 -0.000024169 -0.000290904 19 1 -0.000232655 -0.000010313 -0.000131102 20 1 0.000102524 -0.000006740 0.000077788 21 1 0.000106072 0.000005200 0.000070016 22 1 0.000102221 0.000007102 0.000077447 23 1 0.000105551 -0.000005225 0.000070137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893439 RMS 0.000537816 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004653257 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 8.69711 # 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 1.851225 1.425442 0.387045 2 6 0 2.400337 0.735517 -0.596124 3 6 0 2.400179 -0.736166 -0.595778 4 6 0 1.850799 -1.425512 0.387649 5 6 0 -0.833803 -0.657789 -1.532849 6 6 0 -1.543249 -1.140781 -0.310833 7 8 0 -1.946097 0.000029 0.378865 8 6 0 -1.543059 1.140793 -0.310784 9 6 0 -0.833699 0.657732 -1.532826 10 6 0 1.233799 0.782408 1.614504 11 6 0 1.233273 -0.781775 1.614692 12 1 0 1.846234 2.499565 0.365647 13 1 0 2.853823 1.236976 -1.429759 14 1 0 2.853649 -1.238115 -1.429126 15 1 0 1.845552 -2.499643 0.366735 16 1 0 -0.403175 -1.328116 -2.237274 17 8 0 -1.755960 -2.240922 0.081075 18 8 0 -1.755581 2.240959 0.081162 19 1 0 -0.402966 1.328016 -2.237227 20 1 0 0.222868 1.151982 1.737244 21 1 0 1.784661 1.136338 2.480270 22 1 0 0.222042 -1.150633 1.737083 23 1 0 1.783501 -1.135854 2.480795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320660 0.000000 3 C 2.437178 1.471683 0.000000 4 C 2.850953 2.437180 1.320660 0.000000 5 C 3.903232 3.643957 3.367920 3.388923 0.000000 6 C 4.312191 4.376501 3.974359 3.476854 1.493291 7 O 4.056048 4.514758 4.514645 4.055695 2.307503 8 C 3.476947 3.974424 4.376451 4.311844 2.287222 9 C 3.388820 3.367856 3.644033 3.903160 1.315522 10 C 1.517025 2.499978 2.924356 2.600149 4.031746 11 C 2.600151 2.924367 2.499985 1.517027 3.767650 12 H 1.074348 2.084202 3.420694 3.925141 4.555850 13 H 2.083626 1.073339 2.189659 3.376073 4.147210 14 H 3.376072 2.189659 1.073339 2.083625 3.734279 15 H 3.925142 3.420694 2.084201 1.074348 3.765606 16 H 4.421703 3.848589 3.302076 3.461229 1.063482 17 O 5.152439 5.156801 4.471679 3.710471 2.441605 18 O 3.710483 4.471770 5.156729 5.151982 3.443464 19 H 3.460878 3.301937 3.848743 4.421690 2.150626 20 H 2.132924 3.218606 3.707934 3.333923 3.883984 21 H 2.114143 3.162897 3.653382 3.308551 5.116675 22 H 3.333617 3.707612 3.218432 2.132928 3.471334 23 H 3.308868 3.653758 3.163122 2.114165 4.815409 6 7 8 9 10 6 C 0.000000 7 O 1.392629 0.000000 8 C 2.281574 1.392623 0.000000 9 C 2.287221 2.307502 1.493294 0.000000 10 C 3.888133 3.500094 3.397957 3.767729 0.000000 11 C 3.397883 3.499554 3.887383 4.031306 1.564183 12 H 5.019795 4.541986 3.713641 3.765447 2.209830 13 H 5.122496 5.276399 4.538053 3.734161 3.478311 14 H 4.537926 5.276305 5.122590 4.147472 3.996263 15 H 3.713433 4.541488 5.019412 4.555847 3.564132 16 H 2.246339 3.314930 3.332598 2.150626 4.687238 17 O 1.187076 2.268632 3.410994 3.443464 4.520021 18 O 3.410999 2.268633 1.187078 2.441604 3.662636 19 H 3.332597 3.314928 2.246341 1.063481 4.220489 20 H 3.545498 2.806528 2.704264 3.471884 1.083342 21 H 4.904132 4.430085 4.343239 4.815580 1.085479 22 H 2.703759 2.805282 3.544005 3.882922 2.185252 23 H 4.342865 4.429248 4.903268 5.116233 2.175399 11 12 13 14 15 11 C 0.000000 12 H 3.564131 0.000000 13 H 3.996276 2.415129 0.000000 14 H 3.478317 4.266889 2.475091 0.000000 15 H 2.209831 4.999209 4.266887 2.415125 0.000000 16 H 4.220675 5.146473 4.223721 3.356800 3.634572 17 O 3.662868 5.960621 5.968961 4.953264 3.622075 18 O 4.519058 3.622276 4.953530 5.969081 5.960119 19 H 4.686766 3.634059 3.356630 4.224168 5.146594 20 H 2.185258 2.516461 4.118137 4.760196 4.224425 21 H 2.175410 2.516707 4.054820 4.697248 4.206078 22 H 1.083339 4.224072 4.759815 4.117996 2.516638 23 H 1.085475 4.206431 4.697695 4.055016 2.516549 16 17 18 19 20 16 H 0.000000 17 O 2.835134 0.000000 18 O 4.465696 4.481882 0.000000 19 H 2.656132 4.465696 2.835129 0.000000 20 H 4.726480 4.262682 2.800489 4.027292 0.000000 21 H 5.754597 5.449588 4.416924 5.203579 1.729604 22 H 4.027147 2.800640 4.260982 4.725408 2.302615 23 H 5.203719 4.416742 5.448505 5.754218 2.867514 21 22 23 21 H 0.000000 22 H 2.867810 0.000000 23 H 2.272192 1.729589 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0945114 0.7334520 0.6061629 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.4085278554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000143 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.645163126 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.32D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-02 5.09D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-04 3.58D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-06 3.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.25D-08 2.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-10 2.35D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.91D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834958 0.000000556 0.000671565 2 6 0.000230459 0.000016114 0.000372933 3 6 0.000231073 -0.000016211 0.000373835 4 6 0.000835132 0.000000088 0.000672816 5 6 -0.001751926 -0.000018469 -0.001179885 6 6 -0.000494618 -0.000012364 -0.000443654 7 8 0.000234121 -0.000000698 -0.000122984 8 6 -0.000493957 0.000011724 -0.000442874 9 6 -0.001751516 0.000018434 -0.001179402 10 6 0.001107223 0.000003920 0.000821473 11 6 0.001104765 -0.000002276 0.000820989 12 1 0.000082504 0.000000017 0.000064077 13 1 -0.000010765 -0.000000499 0.000019117 14 1 -0.000010597 0.000000424 0.000019245 15 1 0.000082578 0.000000050 0.000064281 16 1 -0.000219799 0.000011482 -0.000118412 17 8 -0.000087471 0.000020663 -0.000285598 18 8 -0.000085884 -0.000021868 -0.000283732 19 1 -0.000219714 -0.000011430 -0.000118354 20 1 0.000093815 -0.000005924 0.000074176 21 1 0.000098366 0.000004451 0.000063232 22 1 0.000093469 0.000006312 0.000073785 23 1 0.000097787 -0.000004497 0.000063373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751926 RMS 0.000492461 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005369167 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 8.97768 # 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 1.859229 1.425525 0.393774 2 6 0 2.402569 0.735612 -0.592515 3 6 0 2.402418 -0.736262 -0.592159 4 6 0 1.858805 -1.425588 0.394391 5 6 0 -0.851153 -0.657785 -1.544635 6 6 0 -1.548023 -1.140787 -0.315148 7 8 0 -1.944171 0.000023 0.378275 8 6 0 -1.547826 1.140791 -0.315091 9 6 0 -0.851045 0.657728 -1.544607 10 6 0 1.244681 0.782448 1.622654 11 6 0 1.244128 -0.781797 1.622836 12 1 0 1.855645 2.499663 0.373169 13 1 0 2.852763 1.237024 -1.427947 14 1 0 2.852610 -1.238171 -1.427294 15 1 0 1.854973 -2.499734 0.374285 16 1 0 -0.427607 -1.328180 -2.253413 17 8 0 -1.756556 -2.240896 0.078970 18 8 0 -1.756164 2.240923 0.079071 19 1 0 -0.427389 1.328083 -2.253356 20 1 0 0.233400 1.151347 1.745977 21 1 0 1.796336 1.136841 2.487711 22 1 0 0.232531 -1.149947 1.745765 23 1 0 1.795100 -1.136364 2.488252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320591 0.000000 3 C 2.437302 1.471875 0.000000 4 C 2.851112 2.437303 1.320592 0.000000 5 C 3.929857 3.665351 3.391031 3.419535 0.000000 6 C 4.324106 4.382350 3.980749 3.491567 1.493505 7 O 4.061792 4.514164 4.514055 4.061435 2.307593 8 C 3.491645 3.980798 4.382296 4.323749 2.287358 9 C 3.419418 3.390951 3.665431 3.929784 1.315512 10 C 1.517025 2.499974 2.924420 2.600231 4.061836 11 C 2.600233 2.924431 2.499982 1.517027 3.799797 12 H 1.074342 2.084117 3.420823 3.925309 4.579760 13 H 2.083581 1.073329 2.189798 3.376147 4.162080 14 H 3.376146 2.189797 1.073329 2.083580 3.750797 15 H 3.925309 3.420823 2.084116 1.074341 3.794489 16 H 4.451978 3.876561 3.334543 3.499720 1.063573 17 O 5.159035 5.158373 4.473410 3.719550 2.441738 18 O 3.719540 4.473483 5.158293 5.158559 3.443541 19 H 3.499345 3.334379 3.876714 4.451961 2.150706 20 H 2.132357 3.216624 3.706020 3.333065 3.908624 21 H 2.114679 3.164853 3.655331 3.309370 5.146814 22 H 3.332729 3.705665 3.216432 2.132360 3.499047 23 H 3.309717 3.655741 3.165098 2.114702 4.847254 6 7 8 9 10 6 C 0.000000 7 O 1.392557 0.000000 8 C 2.281578 1.392551 0.000000 9 C 2.287358 2.307592 1.493508 0.000000 10 C 3.905523 3.511331 3.417800 3.799890 0.000000 11 C 3.417714 3.510759 3.904730 4.061364 1.564246 12 H 5.031064 4.548277 3.728786 3.794306 2.209822 13 H 5.124376 5.272873 4.540142 3.750651 3.478324 14 H 4.540036 5.272790 5.124480 4.162361 3.996313 15 H 3.728598 4.547780 5.030676 4.579764 3.564212 16 H 2.246625 3.315098 3.332837 2.150706 4.719661 17 O 1.187036 2.268590 3.410961 3.443540 4.531114 18 O 3.410967 2.268591 1.187038 2.441737 3.676257 19 H 3.332836 3.315095 2.246627 1.063572 4.256406 20 H 3.560279 2.817441 2.724129 3.499661 1.083505 21 H 4.922229 4.442237 4.363385 4.847449 1.085468 22 H 2.723567 2.816113 3.558691 3.907477 2.184893 23 H 4.362974 4.441343 4.921313 5.146338 2.175790 11 12 13 14 15 11 C 0.000000 12 H 3.564211 0.000000 13 H 3.996327 2.415061 0.000000 14 H 3.478330 4.266967 2.475195 0.000000 15 H 2.209823 4.999397 4.266965 2.415058 0.000000 16 H 4.256588 5.173447 4.245291 3.383844 3.672534 17 O 3.676493 5.967197 5.967625 4.951636 3.632816 18 O 4.530100 3.632988 4.951881 5.967749 5.966682 19 H 4.719156 3.671986 3.383635 4.245755 5.173573 20 H 2.184899 2.516790 4.116090 4.758120 4.223912 21 H 2.175802 2.516364 4.056902 4.699325 4.206505 22 H 1.083502 4.223526 4.757699 4.115933 2.516983 23 H 1.085464 4.206891 4.699813 4.057116 2.516192 16 17 18 19 20 16 H 0.000000 17 O 2.835342 0.000000 18 O 4.465876 4.481819 0.000000 19 H 2.656264 4.465875 2.835337 0.000000 20 H 4.751853 4.271551 2.814981 4.057407 0.000000 21 H 5.787963 5.462067 4.431794 5.240157 1.730071 22 H 4.057213 2.815109 4.269752 4.750695 2.301295 23 H 5.240287 4.431579 5.460924 5.787556 2.867664 21 22 23 21 H 0.000000 22 H 2.867991 0.000000 23 H 2.273205 1.730056 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0922087 0.7285174 0.6034801 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.2667316339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000118 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.645499963 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.35D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-04 3.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.96D-06 3.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.24D-08 2.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-10 2.35D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.92D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733440 -0.000001119 0.000610376 2 6 0.000194521 0.000014253 0.000348977 3 6 0.000195289 -0.000014345 0.000349977 4 6 0.000733773 0.000001797 0.000611732 5 6 -0.001620656 -0.000019214 -0.001083652 6 6 -0.000429041 -0.000011659 -0.000406857 7 8 0.000299138 -0.000000731 -0.000099054 8 6 -0.000428315 0.000010994 -0.000406030 9 6 -0.001620213 0.000019170 -0.001083144 10 6 0.001000619 0.000003431 0.000756307 11 6 0.000997889 -0.000001723 0.000755721 12 1 0.000071611 0.000000046 0.000057520 13 1 -0.000011766 -0.000000624 0.000018531 14 1 -0.000011564 0.000000543 0.000018669 15 1 0.000071716 0.000000026 0.000057741 16 1 -0.000207620 0.000012665 -0.000106215 17 8 -0.000057157 0.000018798 -0.000275436 18 8 -0.000055408 -0.000020050 -0.000273460 19 1 -0.000207527 -0.000012607 -0.000106159 20 1 0.000085502 -0.000005208 0.000070318 21 1 0.000090652 0.000003792 0.000057050 22 1 0.000085105 0.000005625 0.000069872 23 1 0.000090008 -0.000003861 0.000057217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620656 RMS 0.000450656 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 = 0.000000050 at pt 37 Maximum DWI gradient std dev = 0.006233023 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 9.25824 # 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 1.866883 1.425596 0.400459 2 6 0 2.404599 0.735700 -0.588833 3 6 0 2.404458 -0.736351 -0.588465 4 6 0 1.866464 -1.425651 0.401092 5 6 0 -0.868677 -0.657782 -1.556475 6 6 0 -1.552530 -1.140794 -0.319460 7 8 0 -1.941566 0.000017 0.377842 8 6 0 -1.552324 1.140791 -0.319393 9 6 0 -0.868563 0.657725 -1.556441 10 6 0 1.255399 0.782486 1.630847 11 6 0 1.254815 -0.781815 1.631022 12 1 0 1.864546 2.499744 0.380550 13 1 0 2.851460 1.237067 -1.426067 14 1 0 2.851334 -1.238223 -1.425388 15 1 0 1.863891 -2.499808 0.381697 16 1 0 -0.452615 -1.328244 -2.269738 17 8 0 -1.756940 -2.240877 0.076769 18 8 0 -1.756532 2.240895 0.076888 19 1 0 -0.452386 1.328151 -2.269669 20 1 0 0.243825 1.150739 1.755013 21 1 0 1.808066 1.137310 2.495069 22 1 0 0.242902 -1.149281 1.754736 23 1 0 1.806736 -1.136844 2.495630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320527 0.000000 3 C 2.437411 1.472052 0.000000 4 C 2.851247 2.437412 1.320528 0.000000 5 C 3.956431 3.686796 3.414180 3.450027 0.000000 6 C 4.335554 4.387786 3.986689 3.505690 1.493708 7 O 4.066580 4.512742 4.512638 4.066222 2.307677 8 C 3.505750 3.986720 4.387731 4.335186 2.287490 9 C 3.449892 3.414079 3.686881 3.956358 1.315507 10 C 1.517023 2.499966 2.924474 2.600301 4.092077 11 C 2.600303 2.924485 2.499974 1.517026 3.832067 12 H 1.074336 2.084037 3.420937 3.925449 4.603537 13 H 2.083538 1.073320 2.189925 3.376211 4.176947 14 H 3.376210 2.189925 1.073319 2.083538 3.767304 15 H 3.925450 3.420937 2.084036 1.074335 3.823153 16 H 4.482595 3.904994 3.367473 3.538495 1.063659 17 O 5.165258 5.159598 4.474747 3.728114 2.441861 18 O 3.728076 4.474797 5.159508 5.164762 3.443616 19 H 3.538091 3.367279 3.905146 4.482572 2.150785 20 H 2.131826 3.214781 3.704231 3.332243 3.933746 21 H 2.115173 3.166637 3.657112 3.310124 5.177095 22 H 3.331872 3.703836 3.214565 2.131827 3.527222 23 H 3.310507 3.657564 3.166908 2.115199 4.879230 6 7 8 9 10 6 C 0.000000 7 O 1.392490 0.000000 8 C 2.281585 1.392483 0.000000 9 C 2.287489 2.307675 1.493711 0.000000 10 C 3.922649 3.521770 3.437315 3.832178 0.000000 11 C 3.437212 3.521160 3.921806 4.091568 1.564301 12 H 5.041820 4.553585 3.743218 3.822939 2.209815 13 H 5.125811 5.268537 4.541731 3.767122 3.478330 14 H 4.541651 5.268469 5.125928 4.177251 3.996355 15 H 3.743056 4.553091 5.041430 4.603553 3.564280 16 H 2.246895 3.315257 3.333068 2.150785 4.752584 17 O 1.186998 2.268555 3.410937 3.443615 4.542034 18 O 3.410943 2.268556 1.187000 2.441860 3.689645 19 H 3.333066 3.315254 2.246897 1.063658 4.292821 20 H 3.575116 2.827842 2.743977 3.527917 1.083656 21 H 4.940135 4.453743 4.383312 4.879455 1.085458 22 H 2.743344 2.826415 3.573412 3.932495 2.184541 23 H 4.382855 4.452780 4.939156 5.176580 2.176155 11 12 13 14 15 11 C 0.000000 12 H 3.564279 0.000000 13 H 3.996368 2.414998 0.000000 14 H 3.478337 4.267032 2.475290 0.000000 15 H 2.209816 4.999553 4.267030 2.414995 0.000000 16 H 4.292997 5.200649 4.267261 3.411321 3.710642 17 O 3.689882 5.973353 5.965901 4.949544 3.642862 18 O 4.540960 3.642997 4.949762 5.966031 5.972825 19 H 4.752040 3.710049 3.411064 4.267745 5.200784 20 H 2.184546 2.517082 4.114181 4.756174 4.223400 21 H 2.176168 2.516069 4.058809 4.701229 4.206910 22 H 1.083653 4.222973 4.755707 4.114003 2.517294 23 H 1.085454 4.207337 4.701767 4.059045 2.515880 16 17 18 19 20 16 H 0.000000 17 O 2.835535 0.000000 18 O 4.466050 4.481772 0.000000 19 H 2.656395 4.466049 2.835530 0.000000 20 H 4.777970 4.280493 2.829482 4.088306 0.000000 21 H 5.821771 5.474449 4.446556 5.277195 1.730524 22 H 4.088051 2.829580 4.278575 4.776707 2.300020 23 H 5.277312 4.446298 5.473236 5.821332 2.867794 21 22 23 21 H 0.000000 22 H 2.868158 0.000000 23 H 2.274155 1.730507 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0899691 0.7237486 0.6008739 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.1602507303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000091 0.000001 0.000208 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.645808321 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.38D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-04 3.53D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.96D-06 3.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.24D-08 2.62D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.92D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640469 -0.000002396 0.000554750 2 6 0.000158673 0.000012704 0.000325409 3 6 0.000159624 -0.000012792 0.000326525 4 6 0.000640992 0.000003112 0.000556230 5 6 -0.001499047 -0.000020037 -0.000995111 6 6 -0.000368034 -0.000011121 -0.000373023 7 8 0.000356470 -0.000000771 -0.000080672 8 6 -0.000367233 0.000010429 -0.000372142 9 6 -0.001498565 0.000019986 -0.000994570 10 6 0.000900197 0.000003053 0.000695538 11 6 0.000897145 -0.000001266 0.000694833 12 1 0.000061872 0.000000070 0.000051704 13 1 -0.000012884 -0.000000735 0.000017876 14 1 -0.000012639 0.000000646 0.000018025 15 1 0.000062013 0.000000008 0.000051947 16 1 -0.000196186 0.000013912 -0.000094532 17 8 -0.000024431 0.000017434 -0.000262801 18 8 -0.000022496 -0.000018742 -0.000260699 19 1 -0.000196083 -0.000013847 -0.000094477 20 1 0.000077610 -0.000004576 0.000066336 21 1 0.000083051 0.000003211 0.000051415 22 1 0.000077151 0.000005028 0.000065824 23 1 0.000082331 -0.000003308 0.000051614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499047 RMS 0.000412242 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 = 0.000000053 at pt 37 Maximum DWI gradient std dev = 0.007266870 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 9.53881 # 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 1.874158 1.425656 0.407105 2 6 0 2.406376 0.735781 -0.585090 3 6 0 2.406247 -0.736433 -0.584707 4 6 0 1.873747 -1.425702 0.407757 5 6 0 -0.886382 -0.657781 -1.568376 6 6 0 -1.556737 -1.140804 -0.323769 7 8 0 -1.938239 0.000010 0.377554 8 6 0 -1.556520 1.140791 -0.323690 9 6 0 -0.886262 0.657723 -1.568336 10 6 0 1.265913 0.782521 1.639080 11 6 0 1.265288 -0.781829 1.639245 12 1 0 1.872927 2.499813 0.387803 13 1 0 2.849863 1.237106 -1.424129 14 1 0 2.849773 -1.238272 -1.423419 15 1 0 1.872294 -2.499868 0.388989 16 1 0 -0.478213 -1.328307 -2.286246 17 8 0 -1.757048 -2.240867 0.074493 18 8 0 -1.756621 2.240873 0.074632 19 1 0 -0.477971 1.328219 -2.286163 20 1 0 0.254099 1.150158 1.764326 21 1 0 1.819794 1.137749 2.502347 22 1 0 0.253109 -1.148629 1.763969 23 1 0 1.818347 -1.137297 2.502933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320467 0.000000 3 C 2.437507 1.472214 0.000000 4 C 2.851359 2.437509 1.320468 0.000000 5 C 3.982941 3.708251 3.437325 3.480390 0.000000 6 C 4.346485 4.392735 3.992098 3.519164 1.493899 7 O 4.070346 4.510402 4.510306 4.069988 2.307755 8 C 3.519199 3.992106 4.392679 4.346106 2.287616 9 C 3.480231 3.437198 3.708344 3.982870 1.315504 10 C 1.517019 2.499954 2.924520 2.600360 4.122453 11 C 2.600362 2.924531 2.499962 1.517022 3.864441 12 H 1.074330 2.083962 3.421037 3.925566 4.627183 13 H 2.083499 1.073310 2.190041 3.376264 4.191770 14 H 3.376263 2.190041 1.073310 2.083498 3.783760 15 H 3.925567 3.421037 2.083961 1.074330 3.851604 16 H 4.513546 3.933859 3.400832 3.577548 1.063741 17 O 5.171043 5.160385 4.475588 3.736071 2.441974 18 O 3.735997 4.475609 5.160286 5.170524 3.443688 19 H 3.577108 3.400602 3.934013 4.513520 2.150864 20 H 2.131324 3.213061 3.702557 3.331456 3.959324 21 H 2.115629 3.168268 3.658742 3.310815 5.207505 22 H 3.331040 3.702112 3.212816 2.131324 3.555825 23 H 3.311245 3.659246 3.168571 2.115658 4.911319 6 7 8 9 10 6 C 0.000000 7 O 1.392427 0.000000 8 C 2.281595 1.392420 0.000000 9 C 2.287615 2.307754 1.493902 0.000000 10 C 3.939455 3.531340 3.456436 3.864576 0.000000 11 C 3.456314 3.530683 3.938551 4.121899 1.564350 12 H 5.052031 4.557862 3.756896 3.851350 2.209807 13 H 5.126731 5.263306 4.542737 3.783532 3.478332 14 H 4.542693 5.263260 5.126866 4.192106 3.996388 15 H 3.756771 4.557377 5.051641 4.627217 3.564338 16 H 2.247151 3.315408 3.333289 2.150864 4.785995 17 O 1.186961 2.268525 3.410919 3.443687 4.552703 18 O 3.410925 2.268526 1.186963 2.441973 3.702701 19 H 3.333287 3.315405 2.247153 1.063740 4.329717 20 H 3.589954 2.837662 2.763737 3.556621 1.083795 21 H 4.957791 4.464528 4.402953 4.911581 1.085450 22 H 2.763015 2.836111 3.588109 3.957945 2.184196 23 H 4.402436 4.463480 4.956735 5.206942 2.176495 11 12 13 14 15 11 C 0.000000 12 H 3.564338 0.000000 13 H 3.996403 2.414939 0.000000 14 H 3.478339 4.267087 2.475378 0.000000 15 H 2.209809 4.999681 4.267085 2.414935 0.000000 16 H 4.329885 5.228087 4.289602 3.439195 3.748909 17 O 3.702939 5.979040 5.963706 4.946891 3.652138 18 O 4.551557 3.652225 4.947073 5.963847 5.978501 19 H 4.785403 3.748260 3.438878 4.290114 5.228234 20 H 2.184199 2.517338 4.112396 4.754350 4.222890 21 H 2.176511 2.515818 4.060558 4.702975 4.207290 22 H 1.083792 4.222413 4.753823 4.112194 2.517573 23 H 1.085445 4.207770 4.703577 4.060822 2.515605 16 17 18 19 20 16 H 0.000000 17 O 2.835713 0.000000 18 O 4.466219 4.481740 0.000000 19 H 2.656526 4.466218 2.835708 0.000000 20 H 4.804811 4.289441 2.843892 4.119963 0.000000 21 H 5.856013 5.486649 4.461102 5.314681 1.730962 22 H 4.119630 2.843949 4.287377 4.803418 2.298788 23 H 5.314782 4.460789 5.485352 5.855535 2.867903 21 22 23 21 H 0.000000 22 H 2.868314 0.000000 23 H 2.275047 1.730944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0877935 0.7191648 0.5983589 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.0928982773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000059 0.000001 0.000208 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646090465 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 4.95D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-04 3.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-06 3.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.92D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.74D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555242 -0.000003359 0.000504135 2 6 0.000123214 0.000011421 0.000302421 3 6 0.000124386 -0.000011509 0.000303677 4 6 0.000555995 0.000004120 0.000505766 5 6 -0.001386580 -0.000020958 -0.000913630 6 6 -0.000311390 -0.000010770 -0.000341969 7 8 0.000406565 -0.000000819 -0.000067323 8 6 -0.000310501 0.000010046 -0.000341025 9 6 -0.001386049 0.000020902 -0.000913050 10 6 0.000805982 0.000002776 0.000639064 11 6 0.000802541 -0.000000891 0.000638214 12 1 0.000053137 0.000000089 0.000046532 13 1 -0.000014102 -0.000000835 0.000017173 14 1 -0.000013805 0.000000736 0.000017334 15 1 0.000053322 -0.000000005 0.000046800 16 1 -0.000185488 0.000015224 -0.000083328 17 8 0.000010243 0.000016577 -0.000248307 18 8 0.000012390 -0.000017954 -0.000246059 19 1 -0.000185373 -0.000015150 -0.000083276 20 1 0.000070154 -0.000004016 0.000062326 21 1 0.000075656 0.000002699 0.000046275 22 1 0.000069618 0.000004508 0.000061735 23 1 0.000074845 -0.000002830 0.000046515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386580 RMS 0.000377086 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 = 0.000000053 at pt 39 Maximum DWI gradient std dev = 0.008497548 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 9.81936 # 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 1.881017 1.425708 0.413712 2 6 0 2.407842 0.735855 -0.581296 3 6 0 2.407731 -0.736508 -0.580896 4 6 0 1.880617 -1.425744 0.414388 5 6 0 -0.904274 -0.657782 -1.580343 6 6 0 -1.560605 -1.140815 -0.328074 7 8 0 -1.934151 0.000002 0.377398 8 6 0 -1.560376 1.140792 -0.327982 9 6 0 -0.904146 0.657722 -1.580295 10 6 0 1.276175 0.782556 1.647346 11 6 0 1.275501 -0.781837 1.647498 12 1 0 1.880764 2.499870 0.394940 13 1 0 2.847913 1.237141 -1.422145 14 1 0 2.847869 -1.238318 -1.421397 15 1 0 1.880164 -2.499915 0.396173 16 1 0 -0.504416 -1.328369 -2.302932 17 8 0 -1.756809 -2.240864 0.072163 18 8 0 -1.756360 2.240856 0.072326 19 1 0 -0.504159 1.328285 -2.302834 20 1 0 0.264174 1.149605 1.773898 21 1 0 1.831461 1.138157 2.509548 22 1 0 0.263103 -1.147991 1.773437 23 1 0 1.829869 -1.137727 2.510164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320410 0.000000 3 C 2.437592 1.472364 0.000000 4 C 2.851452 2.437594 1.320411 0.000000 5 C 4.009368 3.729669 3.460415 3.510604 0.000000 6 C 4.356840 4.397111 3.996884 3.531918 1.494079 7 O 4.073016 4.507048 4.506963 4.072662 2.307829 8 C 3.531922 3.996861 4.397056 4.356450 2.287738 9 C 3.510413 3.460256 3.729774 4.009302 1.315504 10 C 1.517014 2.499940 2.924558 2.600408 4.152940 11 C 2.600411 2.924570 2.499948 1.517017 3.896893 12 H 1.074326 2.083890 3.421125 3.925662 4.650693 13 H 2.083462 1.073302 2.190149 3.376310 4.206503 14 H 3.376309 2.190148 1.073301 2.083462 3.800114 15 H 3.925663 3.421125 2.083889 1.074326 3.879841 16 H 4.544819 3.963117 3.434575 3.616862 1.063818 17 O 5.176310 5.160638 4.475820 3.743315 2.442077 18 O 3.743196 4.475804 5.160528 5.175766 3.443757 19 H 3.616376 3.434299 3.963274 4.544791 2.150941 20 H 2.130849 3.211455 3.700989 3.330702 3.985330 21 H 2.116051 3.169760 3.660232 3.311449 5.238020 22 H 3.330229 3.700480 3.211173 2.130847 3.584817 23 H 3.311938 3.660805 3.170104 2.116083 4.943495 6 7 8 9 10 6 C 0.000000 7 O 1.392369 0.000000 8 C 2.281607 1.392361 0.000000 9 C 2.287736 2.307828 1.494082 0.000000 10 C 3.955877 3.539965 3.475094 3.897057 0.000000 11 C 3.474946 3.539251 3.954899 4.152330 1.564393 12 H 5.061656 4.561055 3.769769 3.879535 2.209800 13 H 5.127056 5.257091 4.543070 3.799827 3.478330 14 H 4.543073 5.257073 5.127216 4.206880 3.996415 15 H 3.769693 4.560585 5.061271 4.650751 3.564386 16 H 2.247393 3.315551 3.333501 2.150941 4.819876 17 O 1.186925 2.268501 3.410908 3.443756 4.563032 18 O 3.410915 2.268503 1.186928 2.442076 3.715319 19 H 3.333499 3.315547 2.247396 1.063817 4.367073 20 H 3.604738 2.846829 2.783337 3.585740 1.083922 21 H 4.975131 4.474516 4.422233 4.943802 1.085443 22 H 2.782501 2.845125 3.602716 3.983791 2.183855 23 H 4.421642 4.473362 4.973981 5.237398 2.176814 11 12 13 14 15 11 C 0.000000 12 H 3.564386 0.000000 13 H 3.996431 2.414883 0.000000 14 H 3.478338 4.267133 2.475459 0.000000 15 H 2.209802 4.999785 4.267131 2.414879 0.000000 16 H 4.367230 5.255760 4.312277 3.467424 3.787335 17 O 3.715554 5.984202 5.960951 4.943570 3.660555 18 O 4.561800 3.660578 4.943704 5.961105 5.983652 19 H 4.819225 3.786614 3.467031 4.312826 5.255925 20 H 2.183857 2.517559 4.110725 4.752638 4.222387 21 H 2.176832 2.515603 4.062164 4.704577 4.207647 22 H 1.083919 4.221844 4.752035 4.110491 2.517825 23 H 1.085437 4.208192 4.705260 4.062465 2.515362 16 17 18 19 20 16 H 0.000000 17 O 2.835879 0.000000 18 O 4.466383 4.481719 0.000000 19 H 2.656654 4.466382 2.835873 0.000000 20 H 4.832352 4.298320 2.858099 4.152349 0.000000 21 H 5.890673 5.498573 4.475316 5.352596 1.731387 22 H 4.151915 2.858102 4.296078 4.830798 2.297597 23 H 5.352674 4.474932 5.497173 5.890149 2.867992 21 22 23 21 H 0.000000 22 H 2.868463 0.000000 23 H 2.275884 1.731366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0856837 0.7147872 0.5959511 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0690339732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000024 0.000001 0.000207 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646348576 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-04 3.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-06 3.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-08 2.68D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.92D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.74D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477077 -0.000004078 0.000458057 2 6 0.000088418 0.000010366 0.000280171 3 6 0.000089864 -0.000010457 0.000281599 4 6 0.000478116 0.000004890 0.000459870 5 6 -0.001282784 -0.000021989 -0.000838636 6 6 -0.000258905 -0.000010622 -0.000313519 7 8 0.000450031 -0.000000878 -0.000058412 8 6 -0.000257912 0.000009861 -0.000312498 9 6 -0.001282193 0.000021932 -0.000838006 10 6 0.000717945 0.000002589 0.000586756 11 6 0.000714023 -0.000000585 0.000585728 12 1 0.000045283 0.000000104 0.000041919 13 1 -0.000015400 -0.000000927 0.000016439 14 1 -0.000015039 0.000000814 0.000016613 15 1 0.000045523 -0.000000013 0.000042218 16 1 -0.000175517 0.000016602 -0.000072572 17 8 0.000046324 0.000016216 -0.000232565 18 8 0.000048719 -0.000017679 -0.000230142 19 1 -0.000175386 -0.000016516 -0.000072523 20 1 0.000063146 -0.000003517 0.000058366 21 1 0.000068539 0.000002245 0.000041583 22 1 0.000062512 0.000004058 0.000057676 23 1 0.000067617 -0.000002419 0.000041877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282784 RMS 0.000345083 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 = 0.000000053 at pt 43 Maximum DWI gradient std dev = 0.009955610 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 10.09992 # 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 1.887416 1.425753 0.420278 2 6 0 2.408937 0.735923 -0.577466 3 6 0 2.408850 -0.736578 -0.577044 4 6 0 1.887034 -1.425776 0.420984 5 6 0 -0.922352 -0.657783 -1.592377 6 6 0 -1.564096 -1.140829 -0.332374 7 8 0 -1.929258 -0.000008 0.377360 8 6 0 -1.563851 1.140792 -0.332266 9 6 0 -0.922215 0.657723 -1.592320 10 6 0 1.286137 0.782588 1.655639 11 6 0 1.285401 -0.781840 1.655774 12 1 0 1.888026 2.499918 0.401967 13 1 0 2.845547 1.237172 -1.420129 14 1 0 2.845565 -1.238362 -1.419333 15 1 0 1.887473 -2.499951 0.403258 16 1 0 -0.531231 -1.328428 -2.319785 17 8 0 -1.756146 -2.240866 0.069802 18 8 0 -1.755669 2.240842 0.069994 19 1 0 -0.530955 1.328351 -2.319668 20 1 0 0.274002 1.149081 1.783706 21 1 0 1.843008 1.138535 2.516668 22 1 0 0.272827 -1.147363 1.783112 23 1 0 1.841231 -1.138136 2.517323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320357 0.000000 3 C 2.437667 1.472501 0.000000 4 C 2.851529 2.437669 1.320358 0.000000 5 C 4.035679 3.750993 3.483392 3.540634 0.000000 6 C 4.366550 4.400825 4.000948 3.543874 1.494248 7 O 4.074511 4.502580 4.502511 4.074163 2.307898 8 C 3.543836 4.000886 4.400772 4.366150 2.287854 9 C 3.540403 3.483191 3.751114 4.035621 1.315506 10 C 1.517008 2.499923 2.924590 2.600447 4.183504 11 C 2.600450 2.924603 2.499933 1.517011 3.929383 12 H 1.074322 2.083823 3.421203 3.925741 4.674047 13 H 2.083429 1.073293 2.190248 3.376349 4.221088 14 H 3.376348 2.190247 1.073293 2.083428 3.816309 15 H 3.925741 3.421203 2.083821 1.074322 3.907846 16 H 4.576387 3.992720 3.468647 3.656405 1.063890 17 O 5.180973 5.160247 4.475320 3.749728 2.442172 18 O 3.749552 4.475258 5.160127 5.180402 3.443824 19 H 3.655860 3.468314 3.992884 4.576359 2.151016 20 H 2.130397 3.209951 3.699518 3.329981 4.011728 21 H 2.116439 3.171126 3.661595 3.312027 5.268608 22 H 3.329435 3.698927 3.209622 2.130392 3.614148 23 H 3.312591 3.662255 3.171522 2.116477 4.975718 6 7 8 9 10 6 C 0.000000 7 O 1.392314 0.000000 8 C 2.281621 1.392306 0.000000 9 C 2.287851 2.307897 1.494252 0.000000 10 C 3.971845 3.547565 3.493209 3.929586 0.000000 11 C 3.493027 3.546779 3.970776 4.182825 1.564429 12 H 5.070645 4.563102 3.781769 3.907470 2.209793 13 H 5.126699 5.249795 4.542634 3.815945 3.478326 14 H 4.542698 5.249816 5.126894 4.221520 3.996437 15 H 3.781759 4.562656 5.070271 4.674140 3.564426 16 H 2.247622 3.315686 3.333705 2.151016 4.854195 17 O 1.186891 2.268481 3.410902 3.443822 4.572925 18 O 3.410909 2.268483 1.186894 2.442171 3.727380 19 H 3.333701 3.315682 2.247625 1.063889 4.404855 20 H 3.619404 2.855270 2.802697 3.615234 1.084037 21 H 4.992083 4.483627 4.441072 4.976085 1.085437 22 H 2.801715 2.853373 3.617162 4.009987 2.183520 23 H 4.440386 4.482339 4.990817 5.267913 2.177111 11 12 13 14 15 11 C 0.000000 12 H 3.564426 0.000000 13 H 3.996454 2.414831 0.000000 14 H 3.478334 4.267171 2.475533 0.000000 15 H 2.209795 4.999870 4.267169 2.414826 0.000000 16 H 4.404995 5.283652 4.335241 3.495952 3.825906 17 O 3.727610 5.988770 5.957535 4.939462 3.668008 18 O 4.571588 3.667948 4.939535 5.957710 5.988211 19 H 4.853473 3.825093 3.495462 4.335840 5.283845 20 H 2.183519 2.517745 4.109156 4.751030 4.221892 21 H 2.177132 2.515423 4.063642 4.706045 4.207976 22 H 1.084034 4.221266 4.750331 4.108883 2.518050 23 H 1.085431 4.208606 4.706832 4.063988 2.515145 16 17 18 19 20 16 H 0.000000 17 O 2.836033 0.000000 18 O 4.466540 4.481709 0.000000 19 H 2.656779 4.466539 2.836027 0.000000 20 H 4.860565 4.307054 2.871988 4.185424 0.000000 21 H 5.925723 5.510119 4.489072 5.390907 1.731798 22 H 4.184860 2.871918 4.304591 4.858809 2.296445 23 H 5.390956 4.488596 5.508594 5.925142 2.868060 21 22 23 21 H 0.000000 22 H 2.868606 0.000000 23 H 2.276672 1.731774 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0836429 0.7106398 0.5936685 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.0936211943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000016 0.000001 0.000205 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646584761 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 4.78D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-04 3.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-06 3.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-08 2.71D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.91D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405398 -0.000004602 0.000416108 2 6 0.000054541 0.000009506 0.000258788 3 6 0.000056332 -0.000009604 0.000260431 4 6 0.000406800 0.000005477 0.000418148 5 6 -0.001187233 -0.000023141 -0.000769606 6 6 -0.000210384 -0.000010694 -0.000287503 7 8 0.000487582 -0.000000950 -0.000053304 8 6 -0.000209266 0.000009890 -0.000286388 9 6 -0.001186568 0.000023087 -0.000768914 10 6 0.000636023 0.000002486 0.000538471 11 6 0.000631496 -0.000000333 0.000537220 12 1 0.000038208 0.000000116 0.000037796 13 1 -0.000016759 -0.000001013 0.000015689 14 1 -0.000016316 0.000000882 0.000015878 15 1 0.000038516 -0.000000015 0.000038134 16 1 -0.000166260 0.000018044 -0.000062239 17 8 0.000083215 0.000016324 -0.000216162 18 8 0.000085905 -0.000017894 -0.000213531 19 1 -0.000166110 -0.000017941 -0.000062195 20 1 0.000056594 -0.000003069 0.000054514 21 1 0.000061756 0.000001840 0.000037298 22 1 0.000055832 0.000003671 0.000053702 23 1 0.000060697 -0.000002068 0.000037664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187233 RMS 0.000316152 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 = 0.000000053 at pt 47 Maximum DWI gradient std dev = 0.011664276 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 10.38046 # 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 1.893307 1.425791 0.426798 2 6 0 2.409596 0.735986 -0.573615 3 6 0 2.409541 -0.736642 -0.573164 4 6 0 1.892950 -1.425800 0.427540 5 6 0 -0.940609 -0.657786 -1.604471 6 6 0 -1.567164 -1.140844 -0.336664 7 8 0 -1.923520 -0.000019 0.377427 8 6 0 -1.566900 1.140793 -0.336537 9 6 0 -0.940460 0.657724 -1.604403 10 6 0 1.295743 0.782621 1.663948 11 6 0 1.294929 -0.781838 1.664061 12 1 0 1.894674 2.499959 0.408884 13 1 0 2.842699 1.237199 -1.418096 14 1 0 2.842800 -1.238404 -1.417239 15 1 0 1.894186 -2.499978 0.410248 16 1 0 -0.558659 -1.328485 -2.336786 17 8 0 -1.754979 -2.240874 0.067433 18 8 0 -1.754467 2.240832 0.067659 19 1 0 -0.558360 1.328414 -2.336646 20 1 0 0.283525 1.148589 1.793731 21 1 0 1.854370 1.138885 2.523701 22 1 0 0.282218 -1.146741 1.792963 23 1 0 1.852357 -1.138528 2.524406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320308 0.000000 3 C 2.437733 1.472628 0.000000 4 C 2.851591 2.437735 1.320308 0.000000 5 C 4.061826 3.772153 3.506183 3.570431 0.000000 6 C 4.375540 4.403777 4.004184 3.554939 1.494407 7 O 4.074744 4.496896 4.496850 4.074409 2.307963 8 C 3.554847 4.004072 4.403730 4.375131 2.287965 9 C 3.570146 3.505927 3.772296 4.061783 1.315510 10 C 1.517000 2.499906 2.924616 2.600477 4.214096 11 C 2.600481 2.924631 2.499916 1.517003 3.961858 12 H 1.074318 2.083759 3.421271 3.925803 4.697210 13 H 2.083398 1.073285 2.190339 3.376382 4.235460 14 H 3.376380 2.190338 1.073285 2.083397 3.832278 15 H 3.925804 3.421270 2.083757 1.074318 3.935585 16 H 4.608206 4.022604 3.502977 3.696127 1.063959 17 O 5.184936 5.159100 4.473958 3.755184 2.442259 18 O 3.754934 4.473837 5.158970 5.184337 3.443888 19 H 3.695507 3.502572 4.022780 4.608182 2.151089 20 H 2.129963 3.208542 3.698139 3.329294 4.038474 21 H 2.116798 3.172376 3.662840 3.312550 5.299221 22 H 3.328654 3.697443 3.208153 2.129956 3.643754 23 H 3.313211 3.663612 3.172839 2.116842 5.007934 6 7 8 9 10 6 C 0.000000 7 O 1.392263 0.000000 8 C 2.281637 1.392255 0.000000 9 C 2.287962 2.307960 1.494412 0.000000 10 C 3.987280 3.554056 3.510691 3.962111 0.000000 11 C 3.510464 3.553179 3.986097 4.213331 1.564459 12 H 5.078937 4.563933 3.792819 3.935116 2.209786 13 H 5.125570 5.241321 4.541324 3.831813 3.478320 14 H 4.541469 5.241396 5.125812 4.235964 3.996453 15 H 3.792897 4.563524 5.078584 4.697353 3.564457 16 H 2.247839 3.315813 3.333899 2.151089 4.888910 17 O 1.186859 2.268465 3.410900 3.443886 4.582279 18 O 3.410907 2.268468 1.186861 2.442258 3.738757 19 H 3.333895 3.315809 2.247842 1.063958 4.443010 20 H 3.633887 2.862912 2.821732 3.645051 1.084141 21 H 5.008567 4.491776 4.459378 5.008377 1.085433 22 H 2.820560 2.860769 3.631366 4.036476 2.183189 23 H 4.458570 4.490320 5.007157 5.298435 2.177389 11 12 13 14 15 11 C 0.000000 12 H 3.564457 0.000000 13 H 3.996473 2.414782 0.000000 14 H 3.478328 4.267203 2.475603 0.000000 15 H 2.209788 4.999937 4.267201 2.414776 0.000000 16 H 4.443128 5.311735 4.358435 3.524713 3.864588 17 O 3.738976 5.992666 5.953354 4.934447 3.674379 18 O 4.580813 3.674209 4.934438 5.953559 5.992104 19 H 4.888098 3.863654 3.524096 4.359100 5.311967 20 H 2.183185 2.517896 4.107682 4.749521 4.221409 21 H 2.177414 2.515273 4.065000 4.707388 4.208277 22 H 1.084137 4.220676 4.748698 4.107357 2.518252 23 H 1.085425 4.209016 4.708310 4.065405 2.514947 16 17 18 19 20 16 H 0.000000 17 O 2.836177 0.000000 18 O 4.466691 4.481706 0.000000 19 H 2.656899 4.466689 2.836170 0.000000 20 H 4.889410 4.315560 2.885435 4.219137 0.000000 21 H 5.961120 5.521180 4.502237 5.429564 1.732197 22 H 4.218404 2.885265 4.312820 4.887396 2.295330 23 H 5.429573 4.501639 5.519498 5.960469 2.868104 21 22 23 21 H 0.000000 22 H 2.868750 0.000000 23 H 2.277414 1.732169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0816759 0.7067489 0.5915301 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.1722426633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000060 0.000001 0.000203 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646801071 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.05D-04 3.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-06 3.08D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.21D-08 2.74D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.91D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339720 -0.000004970 0.000377937 2 6 0.000021815 0.000008808 0.000238375 3 6 0.000024050 -0.000008920 0.000240291 4 6 0.000341590 0.000005922 0.000380264 5 6 -0.001099534 -0.000024412 -0.000706066 6 6 -0.000165647 -0.000010998 -0.000263759 7 8 0.000519973 -0.000001041 -0.000051357 8 6 -0.000164374 0.000010143 -0.000262528 9 6 -0.001098777 0.000024368 -0.000705297 10 6 0.000560135 0.000002461 0.000494061 11 6 0.000554831 -0.000000118 0.000492522 12 1 0.000031824 0.000000125 0.000034106 13 1 -0.000018155 -0.000001095 0.000014935 14 1 -0.000017607 0.000000939 0.000015140 15 1 0.000032220 -0.000000014 0.000034493 16 1 -0.000157700 0.000019541 -0.000052315 17 8 0.000120284 0.000016865 -0.000199652 18 8 0.000123331 -0.000018567 -0.000196764 19 1 -0.000157525 -0.000019417 -0.000052279 20 1 0.000050503 -0.000002665 0.000050819 21 1 0.000055350 0.000001475 0.000033382 22 1 0.000049575 0.000003343 0.000049851 23 1 0.000054118 -0.000001774 0.000033844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099534 RMS 0.000290225 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 = 0.000000050 at pt 47 Maximum DWI gradient std dev = 0.013648849 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 10.66100 # 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 1.898633 1.425824 0.433261 2 6 0 2.409751 0.736043 -0.569760 3 6 0 2.409741 -0.736701 -0.569273 4 6 0 1.898313 -1.425815 0.434049 5 6 0 -0.959028 -0.657789 -1.616611 6 6 0 -1.569762 -1.140862 -0.340937 7 8 0 -1.916895 -0.000032 0.377584 8 6 0 -1.569474 1.140793 -0.340787 9 6 0 -0.958865 0.657727 -1.616529 10 6 0 1.304933 0.782653 1.672259 11 6 0 1.304018 -0.781830 1.672342 12 1 0 1.900659 2.499993 0.415687 13 1 0 2.839300 1.237222 -1.416065 14 1 0 2.839513 -1.238445 -1.415130 15 1 0 1.900264 -2.499995 0.417143 16 1 0 -0.586684 -1.328538 -2.353903 17 8 0 -1.753225 -2.240886 0.065078 18 8 0 -1.752672 2.240822 0.065345 19 1 0 -0.586356 1.328476 -2.353736 20 1 0 0.292687 1.148131 1.803949 21 1 0 1.865484 1.139204 2.530636 22 1 0 0.291209 -1.146122 1.802954 23 1 0 1.863164 -1.138908 2.531404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320261 0.000000 3 C 2.437790 1.472744 0.000000 4 C 2.851639 2.437792 1.320262 0.000000 5 C 4.087743 3.793064 3.528703 3.599926 0.000000 6 C 4.383722 4.405866 4.006485 3.565017 1.494556 7 O 4.073625 4.489893 4.489878 4.073311 2.308022 8 C 3.564851 4.006305 4.405831 4.383309 2.288071 9 C 3.599570 3.528375 3.793241 4.087724 1.315516 10 C 1.516991 2.499888 2.924638 2.600499 4.244651 11 C 2.600504 2.924654 2.499899 1.516995 3.994243 12 H 1.074315 2.083699 3.421330 3.925852 4.720130 13 H 2.083370 1.073278 2.190423 3.376410 4.249539 14 H 3.376408 2.190422 1.073277 2.083369 3.847944 15 H 3.925852 3.421330 2.083696 1.074315 3.963008 16 H 4.640214 4.052688 3.537475 3.735954 1.064023 17 O 5.188101 5.157082 4.471606 3.759550 2.442339 18 O 3.759204 4.471407 5.156943 5.187471 3.443949 19 H 3.735238 3.536977 4.052882 4.640199 2.151159 20 H 2.129545 3.207221 3.696849 3.328642 4.065509 21 H 2.117128 3.173518 3.663970 3.313017 5.329795 22 H 3.327878 3.696016 3.206753 2.129533 3.673552 23 H 3.313806 3.664890 3.174070 2.117180 5.040067 6 7 8 9 10 6 C 0.000000 7 O 1.392216 0.000000 8 C 2.281655 1.392207 0.000000 9 C 2.288067 2.308019 1.494562 0.000000 10 C 4.002092 3.559348 3.527440 3.994560 0.000000 11 C 3.527153 3.558355 4.000766 4.243776 1.564483 12 H 5.086465 4.563474 3.802828 3.962414 2.209778 13 H 5.123574 5.231574 4.539032 3.847345 3.478313 14 H 4.539286 5.231722 5.123881 4.250142 3.996466 15 H 3.803026 4.563122 5.086146 4.720344 3.564480 16 H 2.248043 3.315933 3.334083 2.151159 4.923954 17 O 1.186828 2.268452 3.410901 3.443946 4.590986 18 O 3.410909 2.268455 1.186830 2.442339 3.749317 19 H 3.334078 3.315928 2.248047 1.064022 4.481466 20 H 3.648114 2.869677 2.840350 3.675125 1.084232 21 H 5.024495 4.498876 4.477054 5.040610 1.085429 22 H 2.838927 2.867216 3.645236 4.063178 2.182863 23 H 4.476084 4.497203 5.022900 5.328892 2.177648 11 12 13 14 15 11 C 0.000000 12 H 3.564481 0.000000 13 H 3.996488 2.414737 0.000000 14 H 3.478322 4.267230 2.475667 0.000000 15 H 2.209780 4.999989 4.267228 2.414730 0.000000 16 H 4.481550 5.339958 4.381784 3.553623 3.903321 17 O 3.749517 5.995809 5.948303 4.928402 3.679547 18 O 4.589359 3.679230 4.928285 5.948552 5.995252 19 H 4.923028 3.902230 3.552840 4.382538 5.340247 20 H 2.182856 2.518011 4.106296 4.748109 4.220943 21 H 2.177679 2.515153 4.066248 4.708611 4.208544 22 H 1.084228 4.220070 4.747123 4.105903 2.518433 23 H 1.085420 4.209426 4.709708 4.066730 2.514764 16 17 18 19 20 16 H 0.000000 17 O 2.836313 0.000000 18 O 4.466835 4.481708 0.000000 19 H 2.657013 4.466832 2.836305 0.000000 20 H 4.918832 4.323755 2.898311 4.253420 0.000000 21 H 5.996799 5.531640 4.514673 5.468495 1.732584 22 H 4.252462 2.898005 4.320662 4.916485 2.294253 23 H 5.468450 4.513911 5.529764 5.996059 2.868124 21 22 23 21 H 0.000000 22 H 2.868899 0.000000 23 H 2.278113 1.732552 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0797892 0.7031431 0.5895564 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.3110423288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000109 0.000001 0.000200 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646999507 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.48D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.05D-04 2.94D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.99D-06 3.10D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.21D-08 2.77D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.91D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279630 -0.000005212 0.000343241 2 6 -0.000009549 0.000008244 0.000219007 3 6 -0.000006733 -0.000008377 0.000221277 4 6 0.000282117 0.000006259 0.000345935 5 6 -0.001019318 -0.000025790 -0.000647593 6 6 -0.000124535 -0.000011539 -0.000242140 7 8 0.000547936 -0.000001156 -0.000051948 8 6 -0.000123070 0.000010625 -0.000240764 9 6 -0.001018445 0.000025763 -0.000646725 10 6 0.000490197 0.000002509 0.000453377 11 6 0.000483882 0.000000075 0.000451462 12 1 0.000026058 0.000000132 0.000030798 13 1 -0.000019570 -0.000001175 0.000014187 14 1 -0.000018883 0.000000985 0.000014411 15 1 0.000026571 -0.000000007 0.000031247 16 1 -0.000149811 0.000021078 -0.000042803 17 8 0.000156888 0.000017787 -0.000183529 18 8 0.000160373 -0.000019657 -0.000180324 19 1 -0.000149606 -0.000020924 -0.000042776 20 1 0.000044881 -0.000002295 0.000047319 21 1 0.000049354 0.000001139 0.000029799 22 1 0.000043729 0.000003070 0.000046149 23 1 0.000047901 -0.000001533 0.000030393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019318 RMS 0.000267243 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 = 0.000000045 at pt 47 Maximum DWI gradient std dev = 0.015921074 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 10.94152 # 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 1.903336 1.425852 0.439651 2 6 0 2.409336 0.736095 -0.565922 3 6 0 2.409387 -0.736756 -0.565389 4 6 0 1.903069 -1.425824 0.440498 5 6 0 -0.977581 -0.657793 -1.628770 6 6 0 -1.571843 -1.140882 -0.345184 7 8 0 -1.909349 -0.000048 0.377818 8 6 0 -1.571525 1.140793 -0.345005 9 6 0 -0.977400 0.657730 -1.628671 10 6 0 1.313646 0.782687 1.680552 11 6 0 1.312599 -0.781815 1.680595 12 1 0 1.905928 2.500022 0.422362 13 1 0 2.835285 1.237241 -1.414056 14 1 0 2.835650 -1.238486 -1.413018 15 1 0 1.905663 -2.500005 0.423937 16 1 0 -0.615274 -1.328586 -2.371093 17 8 0 -1.750808 -2.240901 0.062759 18 8 0 -1.750202 2.240811 0.063076 19 1 0 -0.614910 1.328535 -2.370893 20 1 0 0.301425 1.147713 1.814335 21 1 0 1.876284 1.139492 2.537454 22 1 0 0.299723 -1.145499 1.813036 23 1 0 1.873560 -1.139279 2.538306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320218 0.000000 3 C 2.437841 1.472851 0.000000 4 C 2.851676 2.437843 1.320219 0.000000 5 C 4.113347 3.813631 3.550855 3.629034 0.000000 6 C 4.391008 4.406989 4.007742 3.574004 1.494695 7 O 4.071066 4.481472 4.481502 4.070786 2.308077 8 C 3.573738 4.007473 4.406974 4.390597 2.288172 9 C 3.628582 3.550431 3.813855 4.113363 1.315522 10 C 1.516982 2.499871 2.924655 2.600514 4.275081 11 C 2.600520 2.924674 2.499883 1.516985 4.026438 12 H 1.074312 2.083642 3.421382 3.925889 4.742738 13 H 2.083346 1.073272 2.190500 3.376434 4.263239 14 H 3.376432 2.190499 1.073270 2.083345 3.863223 15 H 3.925889 3.421381 2.083639 1.074312 3.990044 16 H 4.672324 4.082869 3.572031 3.775786 1.064084 17 O 5.190366 5.154081 4.468137 3.762693 2.442413 18 O 3.762221 4.467837 5.153936 5.189706 3.444008 19 H 3.774942 3.571410 4.083093 4.672326 2.151226 20 H 2.129140 3.205985 3.695648 3.328030 4.092760 21 H 2.117431 3.174557 3.664988 3.313425 5.360243 22 H 3.327102 3.694632 3.205411 2.129123 3.703430 23 H 3.314384 3.666104 3.175226 2.117494 5.072018 6 7 8 9 10 6 C 0.000000 7 O 1.392173 0.000000 8 C 2.281674 1.392162 0.000000 9 C 2.288166 2.308073 1.494702 0.000000 10 C 4.016188 3.563353 3.543350 4.026843 0.000000 11 C 3.542981 3.562209 4.014678 4.274064 1.564502 12 H 5.093152 4.561653 3.811697 3.989281 2.209769 13 H 5.120618 5.220465 4.535653 3.862442 3.478305 14 H 4.536055 5.220713 5.121017 4.263976 3.996476 15 H 3.812061 4.561384 5.092888 4.743052 3.564496 16 H 2.248236 3.316046 3.334258 2.151226 4.959238 17 O 1.186798 2.268440 3.410904 3.444003 4.598937 18 O 3.410914 2.268444 1.186801 2.442412 3.758925 19 H 3.334252 3.316040 2.248239 1.064083 4.520120 20 H 3.662010 2.875492 2.858450 3.705370 1.084312 21 H 5.039770 4.504841 4.493991 5.072693 1.085427 22 H 2.856693 2.872613 3.658666 4.089991 2.182543 23 H 4.492808 4.502883 5.037938 5.359190 2.177889 11 12 13 14 15 11 C 0.000000 12 H 3.564498 0.000000 13 H 3.996502 2.414695 0.000000 14 H 3.478316 4.267253 2.475727 0.000000 15 H 2.209772 5.000027 4.267250 2.414687 0.000000 16 H 4.520158 5.368249 4.405196 3.582584 3.942023 17 O 3.759094 5.998116 5.942281 4.921215 3.683390 18 O 4.597106 3.682874 4.920951 5.942592 5.997575 19 H 4.958167 3.940721 3.581580 4.406074 5.368620 20 H 2.182530 2.518086 4.104993 4.746794 4.220502 21 H 2.177927 2.515062 4.067391 4.709713 4.208771 22 H 1.084308 4.219442 4.745593 4.104510 2.518596 23 H 1.085416 4.209843 4.711044 4.067976 2.514590 16 17 18 19 20 16 H 0.000000 17 O 2.836440 0.000000 18 O 4.466972 4.481712 0.000000 19 H 2.657121 4.466968 2.836431 0.000000 20 H 4.948758 4.331557 2.910488 4.288181 0.000000 21 H 6.032670 5.541387 4.526240 5.507600 1.732960 22 H 4.286920 2.909993 4.328007 4.945974 2.293213 23 H 5.507480 4.525257 5.539262 6.031818 2.868114 21 22 23 21 H 0.000000 22 H 2.869061 0.000000 23 H 2.278773 1.732922 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0779913 0.6998519 0.5877683 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.5165536274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000162 0.000001 0.000197 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647182022 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.05D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.00D-06 3.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-08 2.80D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.90D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224773 -0.000005346 0.000311753 2 6 -0.000039369 0.000007785 0.000200734 3 6 -0.000035779 -0.000007952 0.000203472 4 6 0.000228086 0.000006512 0.000314924 5 6 -0.000946224 -0.000027245 -0.000593811 6 6 -0.000086913 -0.000012311 -0.000222508 7 8 0.000572114 -0.000001303 -0.000054494 8 6 -0.000085205 0.000011324 -0.000220946 9 6 -0.000945202 0.000027249 -0.000592816 10 6 0.000426131 0.000002629 0.000416276 11 6 0.000418478 0.000000267 0.000413862 12 1 0.000020849 0.000000136 0.000027829 13 1 -0.000020985 -0.000001253 0.000013451 14 1 -0.000020111 0.000001015 0.000013695 15 1 0.000021518 0.000000005 0.000028360 16 1 -0.000142557 0.000022627 -0.000033723 17 8 0.000192400 0.000019027 -0.000168215 18 8 0.000196435 -0.000021110 -0.000164607 19 1 -0.000142313 -0.000022434 -0.000033711 20 1 0.000039734 -0.000001952 0.000044049 21 1 0.000043800 0.000000822 0.000026518 22 1 0.000038280 0.000002853 0.000042612 23 1 0.000042059 -0.000001345 0.000027296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946224 RMS 0.000247135 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 = 0.000000044 at pt 63 Maximum DWI gradient std dev = 0.018472371 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 11.22203 # 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 1.907356 1.425877 0.445946 2 6 0 2.408289 0.736142 -0.562124 3 6 0 2.408425 -0.736807 -0.561530 4 6 0 1.907166 -1.425825 0.446870 5 6 0 -0.996226 -0.657796 -1.640913 6 6 0 -1.573361 -1.140904 -0.349393 7 8 0 -1.900855 -0.000067 0.378118 8 6 0 -1.573005 1.140790 -0.349178 9 6 0 -0.996022 0.657733 -1.640794 10 6 0 1.321817 0.782723 1.688804 11 6 0 1.320595 -0.781792 1.688791 12 1 0 1.910425 2.500047 0.428892 13 1 0 2.830591 1.237256 -1.412092 14 1 0 2.831166 -1.238528 -1.410920 15 1 0 1.910343 -2.500007 0.430623 16 1 0 -0.644378 -1.328629 -2.388296 17 8 0 -1.747659 -2.240920 0.060494 18 8 0 -1.746986 2.240798 0.060873 19 1 0 -0.643967 1.328592 -2.388054 20 1 0 0.309680 1.147345 1.824862 21 1 0 1.886707 1.139743 2.544132 22 1 0 0.307680 -1.144865 1.823154 23 1 0 1.883444 -1.139650 2.545096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320179 0.000000 3 C 2.437885 1.472950 0.000000 4 C 2.851702 2.437887 1.320180 0.000000 5 C 4.138534 3.833742 3.572528 3.657649 0.000000 6 C 4.397309 4.407051 4.007856 3.581799 1.494825 7 O 4.066987 4.471552 4.471645 4.066760 2.308126 8 C 3.581398 4.007466 4.407068 4.396908 2.288267 9 C 3.657065 3.571975 3.834033 4.138605 1.315530 10 C 1.516971 2.499854 2.924670 2.600523 4.305281 11 C 2.600530 2.924692 2.499868 1.516975 4.058321 12 H 1.074310 2.083589 3.421428 3.925914 4.764944 13 H 2.083325 1.073266 2.190572 3.376455 4.276460 14 H 3.376452 2.190571 1.073264 2.083324 3.878025 15 H 3.925915 3.421426 2.083585 1.074310 4.016609 16 H 4.704421 4.113023 3.606513 3.815494 1.064140 17 O 5.191638 5.149996 4.463440 3.764494 2.442482 18 O 3.763853 4.463006 5.149850 5.190948 3.444063 19 H 3.814481 3.605729 4.113291 4.704454 2.151289 20 H 2.128746 3.204832 3.694540 3.327465 4.120136 21 H 2.117708 3.175495 3.665892 3.313769 5.390460 22 H 3.326317 3.693278 3.204116 2.128721 3.733252 23 H 3.314956 3.667271 3.176321 2.117785 5.103661 6 7 8 9 10 6 C 0.000000 7 O 1.392133 0.000000 8 C 2.281695 1.392121 0.000000 9 C 2.288260 2.308122 1.494833 0.000000 10 C 4.029472 3.565988 3.558311 4.058845 0.000000 11 C 3.557828 3.564646 4.027725 4.304077 1.564516 12 H 5.098923 4.558399 3.819326 4.015613 2.209760 13 H 5.116617 5.207916 4.531087 3.876998 3.478298 14 H 4.531692 5.208307 5.117145 4.277384 3.996483 15 H 3.819918 4.558254 5.098745 4.765400 3.564505 16 H 2.248416 3.316151 3.334424 2.151290 4.994645 17 O 1.186769 2.268430 3.410909 3.444057 4.606028 18 O 3.410920 2.268435 1.186772 2.442481 3.767452 19 H 3.334415 3.316143 2.248420 1.064139 4.558844 20 H 3.675501 2.880293 2.875934 3.735685 1.084381 21 H 5.054296 4.509591 4.510083 5.104514 1.085426 22 H 2.873724 2.876859 3.671542 4.116786 2.182228 23 H 4.508611 4.507257 5.052155 5.389210 2.178113 11 12 13 14 15 11 C 0.000000 12 H 3.564508 0.000000 13 H 3.996513 2.414658 0.000000 14 H 3.478310 4.267272 2.475784 0.000000 15 H 2.209763 5.000054 4.267269 2.414648 0.000000 16 H 4.558815 5.396511 4.428561 3.611481 3.980582 17 O 3.767571 5.999505 5.935199 4.912788 3.685797 18 O 4.603936 3.685010 4.912324 5.935601 5.999000 19 H 4.993385 3.978996 3.610180 4.429610 5.397000 20 H 2.182209 2.518118 4.103772 4.745583 4.220094 21 H 2.178161 2.515001 4.068432 4.710691 4.208950 22 H 1.084377 4.218784 4.744091 4.103168 2.518746 23 H 1.085412 4.210278 4.712336 4.069154 2.514417 16 17 18 19 20 16 H 0.000000 17 O 2.836561 0.000000 18 O 4.467100 4.481718 0.000000 19 H 2.657221 4.467095 2.836549 0.000000 20 H 4.979093 4.338891 2.921844 4.323303 0.000000 21 H 6.068616 5.550311 4.536808 5.546750 1.733327 22 H 4.321631 2.921083 4.334743 4.975731 2.292211 23 H 5.546527 4.535521 5.547866 6.067619 2.868068 21 22 23 21 H 0.000000 22 H 2.869245 0.000000 23 H 2.279395 1.733280 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0762924 0.6969048 0.5861860 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.7953831205 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000219 0.000002 0.000193 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647350513 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.06D-04 2.91D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.00D-06 3.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-08 2.83D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-10 2.35D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.89D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174830 -0.000005384 0.000283229 2 6 -0.000067499 0.000007401 0.000183579 3 6 -0.000062862 -0.000007620 0.000186942 4 6 0.000179268 0.000006703 0.000287030 5 6 -0.000879886 -0.000028729 -0.000544389 6 6 -0.000052672 -0.000013289 -0.000204738 7 8 0.000593014 -0.000001493 -0.000058455 8 6 -0.000050650 0.000012214 -0.000202935 9 6 -0.000878670 0.000028781 -0.000543229 10 6 0.000367872 0.000002824 0.000382620 11 6 0.000358422 0.000000481 0.000379535 12 1 0.000016140 0.000000139 0.000025162 13 1 -0.000022384 -0.000001332 0.000012729 14 1 -0.000021257 0.000001027 0.000012995 15 1 0.000017021 0.000000022 0.000025801 16 1 -0.000135888 0.000024151 -0.000025122 17 8 0.000226235 0.000020503 -0.000154042 18 8 0.000230970 -0.000022859 -0.000149916 19 1 -0.000135593 -0.000023904 -0.000025130 20 1 0.000035076 -0.000001627 0.000041038 21 1 0.000038714 0.000000512 0.000023507 22 1 0.000033207 0.000002692 0.000039246 23 1 0.000036593 -0.000001214 0.000024542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879886 RMS 0.000229800 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 = 0.000000036 at pt 63 Maximum DWI gradient std dev = 0.021266280 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 11.50253 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910638 1.425900 0.452120 2 6 0 2.406554 0.736185 -0.558394 3 6 0 2.406809 -0.736855 -0.557718 4 6 0 1.910560 -1.425819 0.453146 5 6 0 -1.014908 -0.657800 -1.652991 6 6 0 -1.574278 -1.140930 -0.353548 7 8 0 -1.891400 -0.000090 0.378469 8 6 0 -1.573873 1.140786 -0.353288 9 6 0 -1.014673 0.657738 -1.652845 10 6 0 1.329391 0.782762 1.696986 11 6 0 1.327934 -0.781761 1.696897 12 1 0 1.914093 2.500069 0.435251 13 1 0 2.825164 1.237265 -1.410199 14 1 0 2.826031 -1.238571 -1.408846 15 1 0 1.914273 -2.500001 0.437188 16 1 0 -0.673918 -1.328665 -2.405435 17 8 0 -1.743724 -2.240941 0.058300 18 8 0 -1.742966 2.240782 0.058757 19 1 0 -0.673447 1.328648 -2.405140 20 1 0 0.317400 1.147036 1.835503 21 1 0 1.896701 1.139950 2.550641 22 1 0 0.314998 -1.144208 1.833236 23 1 0 1.892708 -1.140027 2.551756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320143 0.000000 3 C 2.437923 1.473040 0.000000 4 C 2.851719 2.437926 1.320145 0.000000 5 C 4.163186 3.853277 3.593608 3.685652 0.000000 6 C 4.402540 4.405967 4.006746 3.588316 1.494945 7 O 4.061325 4.460069 4.460254 4.061179 2.308170 8 C 3.587727 4.006191 4.406036 4.402166 2.288358 9 C 3.684888 3.592878 3.853665 4.163339 1.315538 10 C 1.516960 2.499838 2.924681 2.600524 4.335125 11 C 2.600534 2.924708 2.499855 1.516963 4.089746 12 H 1.074307 2.083539 3.421467 3.925931 4.786642 13 H 2.083308 1.073260 2.190638 3.376474 4.289100 14 H 3.376469 2.190637 1.073259 2.083306 3.892264 15 H 3.925931 3.421465 2.083534 1.074307 4.042604 16 H 4.736369 4.143004 3.640766 3.854926 1.064193 17 O 5.191838 5.144745 4.457430 3.764853 2.442545 18 O 3.763986 4.456815 5.144608 5.191123 3.444115 19 H 3.853686 3.639766 4.143338 4.736453 2.151349 20 H 2.128361 3.203764 3.693532 3.326958 4.147537 21 H 2.117959 3.176330 3.666675 3.314038 5.420322 22 H 3.325508 3.691935 3.202854 2.128326 3.762847 23 H 3.315536 3.668412 3.177370 2.118056 5.134849 6 7 8 9 10 6 C 0.000000 7 O 1.392095 0.000000 8 C 2.281716 1.392081 0.000000 9 C 2.288348 2.308164 1.494954 0.000000 10 C 4.041853 3.567189 3.572218 4.090432 0.000000 11 C 3.571577 3.565581 4.039793 4.333674 1.564524 12 H 5.103706 4.553657 3.825617 4.041287 2.209750 13 H 5.111498 5.193877 4.525251 3.890897 3.478292 14 H 4.526136 5.194466 5.112210 4.290284 3.996488 15 H 3.826529 4.553695 5.103659 4.787304 3.564508 16 H 2.248585 3.316247 3.334579 2.151350 5.030034 17 O 1.186742 2.268420 3.410914 3.444107 4.612170 18 O 3.410927 2.268426 1.186745 2.442544 3.774784 19 H 3.334568 3.316238 2.248590 1.064192 4.597477 20 H 3.688519 2.884032 2.892707 3.765953 1.084439 21 H 5.067980 4.513062 4.525227 5.135943 1.085426 22 H 2.889878 2.879851 3.683736 4.143404 2.181920 23 H 4.523361 4.510223 5.065429 5.418810 2.178320 11 12 13 14 15 11 C 0.000000 12 H 3.564511 0.000000 13 H 3.996525 2.414624 0.000000 14 H 3.478305 4.267289 2.475837 0.000000 15 H 2.209753 5.000071 4.267285 2.414612 0.000000 16 H 4.597352 5.424621 4.451750 3.640186 4.018864 17 O 3.774823 5.999908 5.926985 4.903053 3.686680 18 O 4.609739 3.685520 4.902315 5.927519 5.999469 19 H 5.028525 4.016891 3.638481 4.453040 5.425281 20 H 2.181891 2.518101 4.102634 4.744486 4.219735 21 H 2.178382 2.514975 4.069369 4.711534 4.209066 22 H 1.084434 4.218083 4.742597 4.101864 2.518890 23 H 1.085408 4.210743 4.713606 4.070279 2.514238 16 17 18 19 20 16 H 0.000000 17 O 2.836675 0.000000 18 O 4.467221 4.481724 0.000000 19 H 2.657314 4.467214 2.836661 0.000000 20 H 5.009727 4.345696 2.932271 4.358648 0.000000 21 H 6.104493 5.558316 4.546261 5.585788 1.733685 22 H 4.356411 2.931135 4.340754 5.005584 2.291247 23 H 5.585419 4.544555 5.555452 6.103306 2.867974 21 22 23 21 H 0.000000 22 H 2.869466 0.000000 23 H 2.279982 1.733627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0747043 0.6943283 0.5848272 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.1537425361 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000279 0.000002 0.000188 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647506804 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.06D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.01D-06 3.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-08 2.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-10 2.35D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.89D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.74D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129492 -0.000005332 0.000257432 2 6 -0.000093835 0.000007063 0.000167531 3 6 -0.000087762 -0.000007362 0.000171743 4 6 0.000135484 0.000006847 0.000262077 5 6 -0.000819913 -0.000030173 -0.000499034 6 6 -0.000021722 -0.000014434 -0.000188714 7 8 0.000610978 -0.000001741 -0.000063345 8 6 -0.000019290 0.000013251 -0.000186593 9 6 -0.000818440 0.000030303 -0.000497656 10 6 0.000315368 0.000003103 0.000352275 11 6 0.000303474 0.000000745 0.000348278 12 1 0.000011879 0.000000141 0.000022761 13 1 -0.000023760 -0.000001414 0.000012021 14 1 -0.000022284 0.000001016 0.000012312 15 1 0.000013052 0.000000046 0.000023544 16 1 -0.000129742 0.000025600 -0.000017065 17 8 0.000257869 0.000022114 -0.000141243 18 8 0.000263508 -0.000024826 -0.000136442 19 1 -0.000129380 -0.000025280 -0.000017102 20 1 0.000030926 -0.000001307 0.000038318 21 1 0.000034123 0.000000195 0.000020728 22 1 0.000028481 0.000002591 0.000036044 23 1 0.000031493 -0.000001144 0.000022127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819913 RMS 0.000215094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 63 Maximum DWI gradient std dev = 0.024223144 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 11.78302 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913134 1.425922 0.458144 2 6 0 2.404089 0.736223 -0.554759 3 6 0 2.404513 -0.736900 -0.553973 4 6 0 1.913217 -1.425806 0.459306 5 6 0 -1.033560 -0.657803 -1.664945 6 6 0 -1.574566 -1.140959 -0.357634 7 8 0 -1.880991 -0.000120 0.378859 8 6 0 -1.574096 1.140779 -0.357315 9 6 0 -1.033286 0.657744 -1.664765 10 6 0 1.336321 0.782808 1.705068 11 6 0 1.334545 -0.781719 1.704871 12 1 0 1.916881 2.500090 0.441407 13 1 0 2.818963 1.237269 -1.408405 14 1 0 2.820239 -1.238617 -1.406807 15 1 0 1.917436 -2.499988 0.443621 16 1 0 -0.703796 -1.328694 -2.422423 17 8 0 -1.738971 -2.240966 0.056189 18 8 0 -1.738103 2.240761 0.056744 19 1 0 -0.703247 1.328703 -2.422060 20 1 0 0.324547 1.146804 1.846235 21 1 0 1.906231 1.140104 2.556944 22 1 0 0.321594 -1.143513 1.843196 23 1 0 1.901240 -1.140425 2.558269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320112 0.000000 3 C 2.437957 1.473123 0.000000 4 C 2.851728 2.437961 1.320113 0.000000 5 C 4.187174 3.872113 3.613981 3.712919 0.000000 6 C 4.406634 4.403676 4.004357 3.593488 1.495055 7 O 4.054043 4.446994 4.447310 4.054019 2.308208 8 C 3.592639 4.003574 4.403826 4.406312 2.288443 9 C 3.711904 3.613007 3.872641 4.187451 1.315548 10 C 1.516948 2.499824 2.924690 2.600520 4.364480 11 C 2.600533 2.924723 2.499844 1.516952 4.120551 12 H 1.074305 2.083494 3.421501 3.925939 4.807714 13 H 2.083295 1.073256 2.190700 3.376491 4.301052 14 H 3.376484 2.190698 1.073254 2.083293 3.905861 15 H 3.925939 3.421499 2.083487 1.074305 4.067932 16 H 4.768008 4.172649 3.674630 3.893912 1.064242 17 O 5.190907 5.138274 4.450053 3.763704 2.442604 18 O 3.762528 4.449194 5.138162 5.190175 3.444165 19 H 3.892361 3.673334 4.173085 4.768173 2.151404 20 H 2.127984 3.202788 3.692641 3.326525 4.174859 21 H 2.118184 3.177056 3.667321 3.314216 5.449697 22 H 3.324660 3.690580 3.201609 2.127934 3.792020 23 H 3.316143 3.669551 3.178391 2.118308 5.165415 6 7 8 9 10 6 C 0.000000 7 O 1.392061 0.000000 8 C 2.281738 1.392044 0.000000 9 C 2.288430 2.308201 1.495067 0.000000 10 C 4.053255 3.566918 3.584982 4.121463 0.000000 11 C 3.584118 3.564951 4.050778 4.362697 1.564527 12 H 5.107436 4.547394 3.830484 4.066163 2.209740 13 H 5.105211 5.178322 4.518082 3.904023 3.478286 14 H 4.519360 5.179194 5.106186 4.302602 3.996490 15 H 3.831846 4.547701 5.107590 4.808672 3.564504 16 H 2.248741 3.316335 3.334724 2.151405 5.065244 17 O 1.186716 2.268409 3.410919 3.444154 4.617297 18 O 3.410936 2.268418 1.186720 2.442602 3.780831 19 H 3.334709 3.316324 2.248748 1.064240 4.635841 20 H 3.701017 2.886697 2.908697 3.796052 1.084485 21 H 5.080744 4.515220 4.539338 5.166843 1.085427 22 H 2.905010 2.881495 3.695116 4.169655 2.181619 23 H 4.536928 4.511696 5.077646 5.447832 2.178511 11 12 13 14 15 11 C 0.000000 12 H 3.564510 0.000000 13 H 3.996536 2.414595 0.000000 14 H 3.478302 4.267303 2.475887 0.000000 15 H 2.209743 5.000078 4.267299 2.414580 0.000000 16 H 4.635577 5.452436 4.474621 3.668571 4.056722 17 O 3.780748 5.999272 5.917594 4.891980 3.685988 18 O 4.614420 3.684309 4.890860 5.918322 5.998945 19 H 5.063402 4.054215 3.666309 4.476251 5.453346 20 H 2.181577 2.518026 4.101582 4.743521 4.219445 21 H 2.178591 2.514990 4.070198 4.712223 4.209101 22 H 1.084480 4.217321 4.741084 4.100584 2.519036 23 H 1.085404 4.211258 4.714885 4.071367 2.514043 16 17 18 19 20 16 H 0.000000 17 O 2.836784 0.000000 18 O 4.467333 4.481727 0.000000 19 H 2.657397 4.467324 2.836767 0.000000 20 H 5.040537 4.351937 2.941691 4.394063 0.000000 21 H 6.140139 5.565332 4.554516 5.624538 1.734035 22 H 4.391039 2.940022 4.345927 5.035332 2.290321 23 H 5.623962 4.552223 5.561912 6.138699 2.867816 21 22 23 21 H 0.000000 22 H 2.869742 0.000000 23 H 2.280535 1.733961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0732395 0.6921442 0.5837061 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.5968737861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000341 0.000002 0.000183 Rot= 1.000000 0.000001 -0.000092 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647652621 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.06D-04 2.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.02D-06 3.75D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.19D-08 2.88D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-10 2.35D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.88D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.74D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088441 -0.000005191 0.000234119 2 6 -0.000118337 0.000006740 0.000152543 3 6 -0.000110267 -0.000007164 0.000157921 4 6 0.000096606 0.000006962 0.000239912 5 6 -0.000765875 -0.000031499 -0.000457482 6 6 0.000006009 -0.000015689 -0.000174327 7 8 0.000626183 -0.000002069 -0.000068733 8 6 0.000008983 0.000014374 -0.000171783 9 6 -0.000764060 0.000031748 -0.000455814 10 6 0.000268593 0.000003480 0.000325117 11 6 0.000253335 0.000001092 0.000319863 12 1 0.000008013 0.000000142 0.000020592 13 1 -0.000025114 -0.000001505 0.000011327 14 1 -0.000023153 0.000000973 0.000011646 15 1 0.000009595 0.000000077 0.000021572 16 1 -0.000124047 0.000026920 -0.000009634 17 8 0.000286848 0.000023745 -0.000129963 18 8 0.000293670 -0.000026919 -0.000124269 19 1 -0.000123595 -0.000026498 -0.000009710 20 1 0.000027316 -0.000000981 0.000035922 21 1 0.000030054 -0.000000151 0.000018139 22 1 0.000024067 0.000002560 0.000032990 23 1 0.000026733 -0.000001147 0.000020054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765875 RMS 0.000202810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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 17 Maximum DWI gradient std dev = 0.027233855 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 12.06350 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914809 1.425944 0.463983 2 6 0 2.400866 0.736255 -0.551250 3 6 0 2.401530 -0.736944 -0.550313 4 6 0 1.915127 -1.425786 0.465332 5 6 0 -1.052110 -0.657805 -1.676712 6 6 0 -1.574211 -1.140993 -0.361634 7 8 0 -1.869660 -0.000156 0.379275 8 6 0 -1.573657 1.140768 -0.361241 9 6 0 -1.051783 0.657752 -1.676489 10 6 0 1.342583 0.782861 1.713020 11 6 0 1.340366 -0.781664 1.712673 12 1 0 1.918746 2.500110 0.447323 13 1 0 2.811955 1.237265 -1.406741 14 1 0 2.813811 -1.238668 -1.404807 15 1 0 1.919841 -2.499967 0.449916 16 1 0 -0.733895 -1.328713 -2.439161 17 8 0 -1.733393 -2.240996 0.054166 18 8 0 -1.732383 2.240733 0.054847 19 1 0 -0.733242 1.328759 -2.438712 20 1 0 0.331107 1.146671 1.857050 21 1 0 1.915295 1.140189 2.563005 22 1 0 0.327393 -1.142757 1.852933 23 1 0 1.908922 -1.140859 2.564620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320084 0.000000 3 C 2.437986 1.473199 0.000000 4 C 2.851730 2.437991 1.320085 0.000000 5 C 4.210368 3.890130 3.633547 3.739337 0.000000 6 C 4.409543 4.400142 4.000671 3.597285 1.495155 7 O 4.045138 4.432332 4.432838 4.045298 2.308240 8 C 3.596070 3.999571 4.400416 4.409313 2.288524 9 C 3.737968 3.632232 3.890863 4.210829 1.315558 10 C 1.516935 2.499810 2.924696 2.600510 4.393217 11 C 2.600528 2.924737 2.499835 1.516939 4.150568 12 H 1.074302 2.083452 3.421531 3.925939 4.828036 13 H 2.083286 1.073252 2.190757 3.376506 4.312212 14 H 3.376498 2.190754 1.073249 2.083282 3.918760 15 H 3.925940 3.421528 2.083443 1.074302 4.092505 16 H 4.799169 4.201789 3.707941 3.932280 1.064287 17 O 5.188813 5.130560 4.441301 3.761027 2.442658 18 O 3.759426 4.440108 5.130498 5.188082 3.444211 19 H 3.930300 3.706239 4.202377 4.799463 2.151455 20 H 2.127614 3.201914 3.691890 3.326190 4.202011 21 H 2.118383 3.177660 3.667806 3.314281 5.478456 22 H 3.323747 3.689183 3.200362 2.127544 3.820550 23 H 3.316804 3.670724 3.179405 2.118545 5.195185 6 7 8 9 10 6 C 0.000000 7 O 1.392029 0.000000 8 C 2.281761 1.392009 0.000000 9 C 2.288505 2.308231 1.495170 0.000000 10 C 4.063630 3.565178 3.596541 4.151796 0.000000 11 C 3.595362 3.562720 4.060590 4.390981 1.564526 12 H 5.110067 4.539601 3.833858 4.090098 2.209728 13 H 5.097726 5.161258 4.509543 3.916257 3.478282 14 H 4.511373 5.162534 5.099081 4.314283 3.996490 15 H 3.835860 4.540304 5.110524 4.829424 3.564494 16 H 2.248886 3.316415 3.334860 2.151457 5.100109 17 O 1.186691 2.268397 3.410924 3.444198 4.621378 18 O 3.410945 2.268410 1.186695 2.442656 3.785544 19 H 3.334839 3.316400 2.248894 1.064285 4.673749 20 H 3.712977 2.888322 2.923863 3.825875 1.084522 21 H 5.092539 4.516076 4.552362 5.197076 1.085430 22 H 2.918974 2.881709 3.705542 4.195328 2.181328 23 H 4.549195 4.511609 5.088697 5.476110 2.178683 11 12 13 14 15 11 C 0.000000 12 H 3.564502 0.000000 13 H 3.996548 2.414571 0.000000 14 H 3.478301 4.267316 2.475934 0.000000 15 H 2.209732 5.000078 4.267311 2.414551 0.000000 16 H 4.673281 5.479798 4.497020 3.696514 4.094010 17 O 3.785273 5.997564 5.907008 4.879584 3.683722 18 O 4.617906 3.681312 4.877930 5.908020 5.997421 19 H 5.097817 4.090758 3.693475 4.499136 5.481073 20 H 2.181267 2.517881 4.100628 4.742718 4.219251 21 H 2.178790 2.515056 4.070910 4.712730 4.209026 22 H 1.084516 4.216471 4.739518 4.099310 2.519200 23 H 1.085399 4.211852 4.716212 4.072437 2.513816 16 17 18 19 20 16 H 0.000000 17 O 2.836889 0.000000 18 O 4.467438 4.481729 0.000000 19 H 2.657472 4.467426 2.836867 0.000000 20 H 5.071409 4.357618 2.950067 4.429398 0.000000 21 H 6.175383 5.571320 4.561536 5.662815 1.734378 22 H 4.425267 2.947631 4.350149 5.064736 2.289435 23 H 5.661943 4.558414 5.567157 6.173603 2.867569 21 22 23 21 H 0.000000 22 H 2.870100 0.000000 23 H 2.281057 1.734282 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0719103 0.6903663 0.5828310 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.1284663680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000403 0.000003 0.000177 Rot= 1.000000 0.000001 -0.000091 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647789556 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-04 3.13D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.02D-06 3.88D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.19D-08 2.90D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-10 2.35D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.74D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051314 -0.000004959 0.000213026 2 6 -0.000141039 0.000006403 0.000138525 3 6 -0.000130164 -0.000007016 0.000145519 4 6 0.000062553 0.000007065 0.000220397 5 6 -0.000717300 -0.000032620 -0.000419485 6 6 0.000030589 -0.000016988 -0.000161475 7 8 0.000638668 -0.000002504 -0.000074251 8 6 0.000034289 0.000015508 -0.000158361 9 6 -0.000715023 0.000033055 -0.000417426 10 6 0.000227546 0.000003985 0.000301027 11 6 0.000207611 0.000001563 0.000294026 12 1 0.000004485 0.000000140 0.000018618 13 1 -0.000026460 -0.000001613 0.000010646 14 1 -0.000023819 0.000000892 0.000010997 15 1 0.000006642 0.000000118 0.000019868 16 1 -0.000118727 0.000028059 -0.000002905 17 8 0.000312794 0.000025270 -0.000120269 18 8 0.000321181 -0.000029049 -0.000113378 19 1 -0.000118156 -0.000027499 -0.000003038 20 1 0.000024297 -0.000000633 0.000033889 21 1 0.000026536 -0.000000556 0.000015676 22 1 0.000019915 0.000002614 0.000030045 23 1 0.000022267 -0.000001236 0.000018331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717300 RMS 0.000192683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 9 Maximum DWI gradient std dev = 0.030165713 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 12.34398 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915641 1.425967 0.469606 2 6 0 2.396870 0.736281 -0.547895 3 6 0 2.397879 -0.736987 -0.546749 4 6 0 1.916303 -1.425758 0.471210 5 6 0 -1.070483 -0.657804 -1.688227 6 6 0 -1.573218 -1.141032 -0.365537 7 8 0 -1.857459 -0.000203 0.379700 8 6 0 -1.572553 1.140752 -0.365044 9 6 0 -1.070087 0.657764 -1.687946 10 6 0 1.348178 0.782925 1.720818 11 6 0 1.345348 -0.781593 1.720260 12 1 0 1.919648 2.500131 0.452959 13 1 0 2.804117 1.237250 -1.405242 14 1 0 2.806801 -1.238727 -1.402842 15 1 0 1.921527 -2.499939 0.456073 16 1 0 -0.764093 -1.328720 -2.455554 17 8 0 -1.727010 -2.241031 0.052231 18 8 0 -1.725814 2.240696 0.053075 19 1 0 -0.763301 1.328819 -2.454990 20 1 0 0.337098 1.146672 1.867962 21 1 0 1.923936 1.140179 2.568781 22 1 0 0.332321 -1.141906 1.862328 23 1 0 1.915629 -1.141355 2.570806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320059 0.000000 3 C 2.438012 1.473269 0.000000 4 C 2.851726 2.438018 1.320061 0.000000 5 C 4.232645 3.907221 3.652230 3.764813 0.000000 6 C 4.411246 4.395357 3.995711 3.599718 1.495246 7 O 4.034641 4.416124 4.416906 4.035079 2.308266 8 C 3.597983 3.994165 4.395822 4.411169 2.288600 9 C 3.762942 3.650434 3.908254 4.233384 1.315568 10 C 1.516921 2.499798 2.924699 2.600494 4.421223 11 C 2.600518 2.924751 2.499828 1.516926 4.179635 12 H 1.074300 2.083414 3.421557 3.925933 4.847486 13 H 2.083280 1.073249 2.190811 3.376522 4.322481 14 H 3.376510 2.190807 1.073245 2.083276 3.930935 15 H 3.925934 3.421552 2.083402 1.074300 4.116261 16 H 4.829683 4.230258 3.740555 3.969872 1.064328 17 O 5.185555 5.121614 4.431212 3.756853 2.442709 18 O 3.754660 4.429555 5.121643 5.184857 3.444256 19 H 3.967295 3.738288 4.231076 4.830178 2.151501 20 H 2.127253 3.201163 3.691317 3.325989 4.228937 21 H 2.118556 3.178123 3.668092 3.314196 5.506488 22 H 3.322732 3.687698 3.199084 2.127153 3.848201 23 H 3.317558 3.671976 3.180444 2.118770 5.223988 6 7 8 9 10 6 C 0.000000 7 O 1.392000 0.000000 8 C 2.281784 1.391974 0.000000 9 C 2.288575 2.308254 1.495266 0.000000 10 C 4.072966 3.562021 3.606873 4.181309 0.000000 11 C 3.605242 3.558882 4.069158 4.418364 1.564521 12 H 5.111567 4.530295 3.835689 4.112944 2.209715 13 H 5.089035 5.142723 4.499618 3.927491 3.478278 14 H 4.502234 5.144581 5.090941 4.325299 3.996487 15 H 3.838608 4.531583 5.112480 4.849500 3.564478 16 H 2.249018 3.316486 3.334986 2.151504 5.134474 17 O 1.186667 2.268384 3.410928 3.444238 4.624422 18 O 3.410954 2.268401 1.186672 2.442705 3.788917 19 H 3.334958 3.316466 2.249029 1.064326 4.711021 20 H 3.724435 2.889001 2.938218 3.855345 1.084549 21 H 5.103355 4.515694 4.564292 5.226530 1.085434 22 H 2.931631 2.880418 3.714870 4.220190 2.181047 23 H 4.560062 4.509918 5.098494 5.503480 2.178838 11 12 13 14 15 11 C 0.000000 12 H 3.564489 0.000000 13 H 3.996561 2.414552 0.000000 14 H 3.478302 4.267328 2.475980 0.000000 15 H 2.209720 5.000071 4.267322 2.414525 0.000000 16 H 4.710256 5.506543 4.518792 3.723920 4.130603 17 O 3.788359 5.994774 5.895234 4.865932 3.679938 18 O 4.620148 3.676494 4.863524 5.896666 5.994924 19 H 5.131564 4.126300 3.719789 4.521607 5.508355 20 H 2.180960 2.517648 4.099787 4.742122 4.219196 21 H 2.178981 2.515192 4.071486 4.713007 4.208800 22 H 1.084542 4.215490 4.737844 4.098019 2.519400 23 H 1.085393 4.212566 4.717641 4.073518 2.513539 16 17 18 19 20 16 H 0.000000 17 O 2.836990 0.000000 18 O 4.467534 4.481727 0.000000 19 H 2.657539 4.467519 2.836960 0.000000 20 H 5.102253 4.362792 2.957416 4.464524 0.000000 21 H 6.210065 5.576290 4.567339 5.700447 1.734717 22 H 4.458826 2.953874 4.353310 5.093535 2.288590 23 H 5.699150 4.563039 5.571117 6.207822 2.867197 21 22 23 21 H 0.000000 22 H 2.870579 0.000000 23 H 2.281551 1.734591 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0707281 0.6889987 0.5822036 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7502048823 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000464 0.000004 0.000170 Rot= 1.000000 0.000001 -0.000090 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647919035 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 4.78D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-04 3.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-06 3.99D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-08 2.93D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 2.35D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017675 -0.000004631 0.000193852 2 6 -0.000162074 0.000006016 0.000125333 3 6 -0.000147219 -0.000006922 0.000134592 4 6 0.000033299 0.000007178 0.000203420 5 6 -0.000673676 -0.000033455 -0.000384796 6 6 0.000052081 -0.000018266 -0.000150066 7 8 0.000648375 -0.000003086 -0.000079616 8 6 0.000056763 0.000016582 -0.000146174 9 6 -0.000670767 0.000034177 -0.000382207 10 6 0.000192281 0.000004665 0.000279907 11 6 0.000165788 0.000002207 0.000270463 12 1 0.000001224 0.000000135 0.000016799 13 1 -0.000027832 -0.000001754 0.000009981 14 1 -0.000024227 0.000000763 0.000010369 15 1 0.000004203 0.000000172 0.000018426 16 1 -0.000113715 0.000028983 0.000003065 17 8 0.000335397 0.000026565 -0.000112175 18 8 0.000345875 -0.000031141 -0.000103663 19 1 -0.000112985 -0.000028228 0.000002856 20 1 0.000021950 -0.000000247 0.000032266 21 1 0.000023600 -0.000001063 0.000013251 22 1 0.000015967 0.000002783 0.000027148 23 1 0.000018017 -0.000001432 0.000016969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673676 RMS 0.000184399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 19 Maximum DWI gradient std dev = 0.032881790 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 12.62445 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915619 1.425994 0.474977 2 6 0 2.392100 0.736299 -0.544724 3 6 0 2.393607 -0.737032 -0.543286 4 6 0 1.916786 -1.425722 0.476938 5 6 0 -1.088615 -0.657799 -1.699431 6 6 0 -1.571611 -1.141079 -0.369333 7 8 0 -1.844463 -0.000262 0.380118 8 6 0 -1.570797 1.140729 -0.368709 9 6 0 -1.088124 0.657780 -1.699073 10 6 0 1.353143 0.783005 1.728450 11 6 0 1.349449 -0.781501 1.727591 12 1 0 1.919552 2.500154 0.458267 13 1 0 2.795424 1.237221 -1.403948 14 1 0 2.799297 -1.238797 -1.400896 15 1 0 1.922571 -2.499901 0.462110 16 1 0 -0.794267 -1.328711 -2.471513 17 8 0 -1.719867 -2.241074 0.050376 18 8 0 -1.718425 2.240649 0.051435 19 1 0 -0.793289 1.328886 -2.470796 20 1 0 0.342585 1.146853 1.879024 21 1 0 1.932258 1.140040 2.574225 22 1 0 0.336307 -1.140911 1.871236 23 1 0 1.921221 -1.141949 2.576835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320039 0.000000 3 C 2.438034 1.473333 0.000000 4 C 2.851716 2.438042 1.320041 0.000000 5 C 4.253900 3.923293 3.669989 3.789290 0.000000 6 C 4.411746 4.389341 3.989546 3.600849 1.495328 7 O 4.022614 4.398445 4.399630 4.023469 2.308286 8 C 3.598372 3.987367 4.390099 4.411918 2.288673 9 C 3.786703 3.667512 3.924767 4.255054 1.315579 10 C 1.516907 2.499786 2.924699 2.600471 4.448422 11 C 2.600504 2.924765 2.499825 1.516913 4.207604 12 H 1.074297 2.083381 3.421580 3.925921 4.865942 13 H 2.083279 1.073248 2.190861 3.376537 4.331763 14 H 3.376521 2.190855 1.073242 2.083273 3.942403 15 H 3.925922 3.421573 2.083363 1.074297 4.139184 16 H 4.859391 4.257900 3.772358 4.006567 1.064366 17 O 5.181162 5.111474 4.419870 3.751267 2.442757 18 O 3.748243 4.417566 5.111662 5.180548 3.444298 19 H 4.003148 3.769299 4.259064 4.860196 2.151543 20 H 2.126900 3.200565 3.690976 3.325973 4.255637 21 H 2.118699 3.178412 3.668121 3.313908 5.533717 22 H 3.321561 3.686064 3.197737 2.126758 3.874721 23 H 3.318459 3.673373 3.181550 2.118989 5.251663 6 7 8 9 10 6 C 0.000000 7 O 1.391973 0.000000 8 C 2.281808 1.391940 0.000000 9 C 2.288637 2.308269 1.495354 0.000000 10 C 4.081296 3.557554 3.616001 4.209914 0.000000 11 C 3.613721 3.553461 4.076430 4.444695 1.564511 12 H 5.111919 4.519513 3.835943 4.134558 2.209702 13 H 5.079147 5.122774 4.488309 3.937613 3.478276 14 H 4.492050 5.125474 5.081858 4.335661 3.996480 15 H 3.840183 4.521666 5.113518 4.868875 3.564455 16 H 2.249140 3.316548 3.335104 2.151548 5.168211 17 O 1.186644 2.268368 3.410931 3.444274 4.626487 18 O 3.410965 2.268391 1.186650 2.442751 3.790993 19 H 3.335065 3.316522 2.249154 1.064363 4.747507 20 H 3.735491 2.888905 2.951843 3.884444 1.084566 21 H 5.113231 4.514201 4.575178 5.255126 1.085441 22 H 2.942839 2.877546 3.722940 4.243984 2.180779 23 H 4.569440 4.506594 5.106960 5.529789 2.178972 11 12 13 14 15 11 C 0.000000 12 H 3.564471 0.000000 13 H 3.996576 2.414538 0.000000 14 H 3.478306 4.267340 2.476024 0.000000 15 H 2.209708 5.000057 4.267333 2.414503 0.000000 16 H 4.746307 5.532506 4.539778 3.750734 4.166418 17 O 3.790001 5.990909 5.882300 4.851144 3.674762 18 O 4.621118 3.669841 4.847663 5.884354 5.991520 19 H 5.164447 4.160623 3.745054 4.543606 5.535110 20 H 2.180655 2.517299 4.099084 4.741797 4.219338 21 H 2.179168 2.515422 4.071899 4.712983 4.208360 22 H 1.084558 4.214321 4.735990 4.096676 2.519667 23 H 1.085385 4.213460 4.719250 4.074646 2.513184 16 17 18 19 20 16 H 0.000000 17 O 2.837088 0.000000 18 O 4.467624 4.481723 0.000000 19 H 2.657597 4.467602 2.837048 0.000000 20 H 5.133033 4.367576 2.963821 4.499365 0.000000 21 H 6.244048 5.580301 4.572012 5.737291 1.735053 22 H 4.491429 2.958672 4.355289 5.121438 2.287786 23 H 5.735379 4.566026 5.573745 6.241167 2.866644 21 22 23 21 H 0.000000 22 H 2.871235 0.000000 23 H 2.282018 1.734884 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0697020 0.6880357 0.5818184 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4615665690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000521 0.000005 0.000164 Rot= 1.000000 0.000001 -0.000088 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648042292 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 3.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.04D-06 4.08D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-08 2.95D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 2.35D-06. 56 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013021 -0.000004198 0.000176259 2 6 -0.000181693 0.000005537 0.000112761 3 6 -0.000161154 -0.000006894 0.000125214 4 6 0.000008905 0.000007323 0.000188910 5 6 -0.000634464 -0.000033936 -0.000353160 6 6 0.000070548 -0.000019466 -0.000140019 7 8 0.000655194 -0.000003868 -0.000084635 8 6 0.000076567 0.000017531 -0.000135058 9 6 -0.000630689 0.000035104 -0.000349847 10 6 0.000162938 0.000005592 0.000261704 11 6 0.000127191 0.000003086 0.000248824 12 1 -0.000001853 0.000000119 0.000015090 13 1 -0.000029289 -0.000001954 0.000009342 14 1 -0.000024313 0.000000574 0.000009774 15 1 0.000002303 0.000000247 0.000017246 16 1 -0.000108954 0.000029679 0.000008259 17 8 0.000354396 0.000027518 -0.000105679 18 8 0.000367687 -0.000033145 -0.000094951 19 1 -0.000108009 -0.000028652 0.000007943 20 1 0.000020416 0.000000189 0.000031116 21 1 0.000021278 -0.000001745 0.000010727 22 1 0.000012156 0.000003116 0.000024207 23 1 0.000013859 -0.000001756 0.000015975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655194 RMS 0.000177620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 21 Maximum DWI gradient std dev = 0.035276057 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 12.90493 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914740 1.426024 0.480063 2 6 0 2.386556 0.736306 -0.541766 3 6 0 2.388788 -0.737082 -0.539916 4 6 0 1.916648 -1.425676 0.482526 5 6 0 -1.106449 -0.657785 -1.710274 6 6 0 -1.569432 -1.141134 -0.373022 7 8 0 -1.830763 -0.000340 0.380512 8 6 0 -1.568415 1.140698 -0.372220 9 6 0 -1.105829 0.657804 -1.709813 10 6 0 1.357551 0.783107 1.735914 11 6 0 1.352634 -0.781382 1.734626 12 1 0 1.918411 2.500180 0.463194 13 1 0 2.785838 1.237172 -1.402909 14 1 0 2.791430 -1.238886 -1.398935 15 1 0 1.923097 -2.499854 0.468064 16 1 0 -0.824310 -1.328679 -2.486963 17 8 0 -1.712034 -2.241128 0.048584 18 8 0 -1.710263 2.240587 0.049930 19 1 0 -0.823077 1.328967 -2.486041 20 1 0 0.347684 1.147283 1.890344 21 1 0 1.940443 1.139718 2.579284 22 1 0 0.339270 -1.139702 1.879481 23 1 0 1.925526 -1.142693 2.582735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320022 0.000000 3 C 2.438054 1.473391 0.000000 4 C 2.851702 2.438064 1.320025 0.000000 5 C 4.274041 3.938272 3.686829 3.812761 0.000000 6 C 4.411067 4.382134 3.982288 3.600789 1.495400 7 O 4.009142 4.379387 4.381163 4.010621 2.308301 8 C 3.597244 3.979206 4.383336 4.411636 2.288743 9 C 3.809141 3.683375 3.940395 4.275817 1.315590 10 C 1.516892 2.499774 2.924692 2.600441 4.474783 11 C 2.600487 2.924779 2.499824 1.516899 4.234348 12 H 1.074294 2.083352 3.421600 3.925904 4.883286 13 H 2.083282 1.073247 2.190910 3.376554 4.339958 14 H 3.376531 2.190900 1.073239 2.083274 3.953236 15 H 3.925905 3.421591 2.083328 1.074294 4.161312 16 H 4.888152 4.284579 3.803285 4.042292 1.064400 17 O 5.175680 5.100203 4.407406 3.744410 2.442803 18 O 3.740211 4.404191 5.100652 5.175240 3.444339 19 H 4.037677 3.799105 4.286262 4.889432 2.151581 20 H 2.126559 3.200167 3.690949 3.326217 4.282199 21 H 2.118810 3.178476 3.667806 3.313338 5.560115 22 H 3.320155 3.684187 3.196265 2.126356 3.899832 23 H 3.319586 3.675010 3.182779 2.119207 5.278062 6 7 8 9 10 6 C 0.000000 7 O 1.391948 0.000000 8 C 2.281833 1.391906 0.000000 9 C 2.288693 2.308277 1.495435 0.000000 10 C 4.088709 3.551936 3.624001 4.237567 0.000000 11 C 3.620784 3.546501 4.082367 4.469839 1.564497 12 H 5.111112 4.507299 3.834588 4.154796 2.209687 13 H 5.068075 5.101473 4.475617 3.946508 3.478274 14 H 4.480979 5.105399 5.071964 4.345424 3.996466 15 H 3.840742 4.510732 5.113742 4.887570 3.564424 16 H 2.249250 3.316602 3.335214 2.151588 5.201235 17 O 1.186623 2.268348 3.410931 3.444307 4.627681 18 O 3.410976 2.268382 1.186628 2.442793 3.791870 19 H 3.335160 3.316567 2.249269 1.064396 4.783096 20 H 3.746334 2.888298 2.964908 3.913237 1.084576 21 H 5.122267 4.511798 4.585135 5.282837 1.085452 22 H 2.952442 2.872994 3.729564 4.266423 2.180528 23 H 4.577252 4.501607 5.114026 5.554896 2.179084 11 12 13 14 15 11 C 0.000000 12 H 3.564448 0.000000 13 H 3.996593 2.414531 0.000000 14 H 3.478311 4.267353 2.476067 0.000000 15 H 2.209696 5.000038 4.267343 2.414483 0.000000 16 H 4.781258 5.557526 4.559816 3.776962 4.201437 17 O 3.790223 5.985986 5.868241 4.835390 3.668390 18 O 4.620805 3.661346 4.830374 5.871217 5.987313 19 H 5.196280 4.193505 3.769067 4.565121 5.561302 20 H 2.180349 2.516797 4.098560 4.741841 4.219765 21 H 2.179355 2.515786 4.072106 4.712554 4.207616 22 H 1.084566 4.212872 4.733847 4.095234 2.520044 23 H 1.085375 4.214620 4.721150 4.075873 2.512713 16 17 18 19 20 16 H 0.000000 17 O 2.837184 0.000000 18 O 4.467707 4.481715 0.000000 19 H 2.657647 4.467678 2.837129 0.000000 20 H 5.163795 4.372168 2.969442 4.533921 0.000000 21 H 6.277236 5.583471 4.575718 5.773246 1.735389 22 H 4.522771 2.961954 4.355938 5.148122 2.287027 23 H 5.770444 4.567311 5.575002 6.273469 2.865830 21 22 23 21 H 0.000000 22 H 2.872148 0.000000 23 H 2.282462 1.735161 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0688387 0.6874616 0.5816635 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2599088658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000574 0.000007 0.000158 Rot= 1.000000 0.000001 -0.000086 0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648160360 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 3.53D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.05D-06 4.15D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-08 2.98D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 2.35D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041475 -0.000003639 0.000159864 2 6 -0.000200301 0.000004901 0.000100522 3 6 -0.000171594 -0.000006955 0.000117509 4 6 -0.000010439 0.000007526 0.000176875 5 6 -0.000599125 -0.000034003 -0.000324327 6 6 0.000086037 -0.000020549 -0.000131272 7 8 0.000658993 -0.000004923 -0.000089203 8 6 0.000093887 0.000018311 -0.000124834 9 6 -0.000594152 0.000035858 -0.000320017 10 6 0.000139813 0.000006877 0.000246456 11 6 0.000090937 0.000004273 0.000228726 12 1 -0.000004857 0.000000079 0.000013439 13 1 -0.000030925 -0.000002252 0.000008745 14 1 -0.000023985 0.000000313 0.000009228 15 1 0.000000999 0.000000358 0.000016342 16 1 -0.000104402 0.000030158 0.000012695 17 8 0.000369550 0.000028036 -0.000100792 18 8 0.000386648 -0.000035051 -0.000087012 19 1 -0.000103166 -0.000028750 0.000012231 20 1 0.000019934 0.000000677 0.000030520 21 1 0.000019598 -0.000002718 0.000007883 22 1 0.000008425 0.000003701 0.000021079 23 1 0.000009599 -0.000002229 0.000015343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658993 RMS 0.000172008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 23 Maximum DWI gradient std dev = 0.037290486 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 13.18542 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912995 1.426060 0.484826 2 6 0 2.380237 0.736298 -0.539056 3 6 0 2.383525 -0.737142 -0.536619 4 6 0 1.915998 -1.425619 0.488002 5 6 0 -1.123945 -0.657760 -1.720719 6 6 0 -1.566736 -1.141201 -0.376608 7 8 0 -1.816462 -0.000442 0.380864 8 6 0 -1.565444 1.140656 -0.375565 9 6 0 -1.123147 0.657841 -1.720116 10 6 0 1.361524 0.783237 1.743227 11 6 0 1.354863 -0.781226 1.741326 12 1 0 1.916152 2.500210 0.467669 13 1 0 2.775290 1.237091 -1.402190 14 1 0 2.783380 -1.239000 -1.396904 15 1 0 1.923285 -2.499795 0.473998 16 1 0 -0.854127 -1.328617 -2.501846 17 8 0 -1.703599 -2.241197 0.046831 18 8 0 -1.701386 2.240507 0.048565 19 1 0 -0.852545 1.329072 -2.500646 20 1 0 0.352578 1.148061 1.902108 21 1 0 1.948780 1.139134 2.583889 22 1 0 0.341106 -1.138173 1.886830 23 1 0 1.928312 -1.143660 2.588560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320008 0.000000 3 C 2.438071 1.473446 0.000000 4 C 2.851683 2.438084 1.320012 0.000000 5 C 4.292987 3.952090 3.702801 3.835271 0.000000 6 C 4.409243 4.373785 3.974095 3.599706 1.495464 7 O 3.994317 4.359051 4.361696 3.996732 2.308310 8 C 3.594616 3.969715 4.375662 4.410437 2.288812 9 C 3.830155 3.697940 3.955173 4.295695 1.315601 10 C 1.516877 2.499759 2.924677 2.600400 4.500328 11 C 2.600464 2.924793 2.499825 1.516884 4.259752 12 H 1.074291 2.083328 3.421619 3.925882 4.899388 13 H 2.083288 1.073248 2.190956 3.376572 4.346947 14 H 3.376540 2.190943 1.073236 2.083278 3.963570 15 H 3.925883 3.421605 2.083294 1.074291 4.182761 16 H 4.915834 4.310166 3.833321 4.077032 1.064430 17 O 5.169174 5.087874 4.393993 3.736479 2.442848 18 O 3.730603 4.389487 5.088746 5.169048 3.444380 19 H 4.070708 3.827545 4.312631 4.917842 2.151614 20 H 2.126235 3.200037 3.691358 3.326832 4.308826 21 H 2.118885 3.178241 3.667013 3.312367 5.585706 22 H 3.318395 3.681933 3.194591 2.125943 3.923211 23 H 3.321053 3.677018 3.184215 2.119434 5.303042 6 7 8 9 10 6 C 0.000000 7 O 1.391926 0.000000 8 C 2.281858 1.391870 0.000000 9 C 2.288741 2.308277 1.495512 0.000000 10 C 4.095348 3.545389 3.631002 4.264278 0.000000 11 C 3.626426 3.538047 4.086937 4.493666 1.564478 12 H 5.109128 4.493685 3.831572 4.173496 2.209673 13 H 5.055817 5.078874 4.461528 3.954039 3.478271 14 H 4.469237 5.084588 5.061440 4.354702 3.996441 15 H 3.840515 4.499016 5.113304 4.905665 3.564382 16 H 2.249350 3.316649 3.335319 2.151625 5.233516 17 O 1.186601 2.268324 3.410929 3.444335 4.628168 18 O 3.410990 2.268374 1.186608 2.442832 3.791693 19 H 3.335244 3.316601 2.249376 1.064426 4.817727 20 H 3.757264 2.887556 2.977694 3.941902 1.084579 21 H 5.130626 4.508769 4.594360 5.309693 1.085469 22 H 2.960241 2.866612 3.734492 4.287164 2.180297 23 H 4.583404 4.494909 5.119617 5.578665 2.179167 11 12 13 14 15 11 C 0.000000 12 H 3.564417 0.000000 13 H 3.996613 2.414531 0.000000 14 H 3.478320 4.267365 2.476110 0.000000 15 H 2.209685 5.000014 4.267354 2.414464 0.000000 16 H 4.814954 5.581432 4.578730 3.802682 4.235720 17 O 3.789065 5.980020 5.853084 4.818895 3.661097 18 O 4.619196 3.650983 4.811670 5.857430 5.982449 19 H 5.226885 4.224706 3.791603 4.586196 5.586945 20 H 2.180039 2.516086 4.098274 4.742398 4.220601 21 H 2.179548 2.516342 4.072044 4.711559 4.206434 22 H 1.084567 4.211012 4.731257 4.093627 2.520595 23 H 1.085361 4.216173 4.723498 4.077273 2.512071 16 17 18 19 20 16 H 0.000000 17 O 2.837281 0.000000 18 O 4.467784 4.481705 0.000000 19 H 2.657690 4.467745 2.837203 0.000000 20 H 5.194698 4.376869 2.974531 4.568296 0.000000 21 H 6.309579 5.585979 4.578712 5.808269 1.735732 22 H 4.552509 2.963626 4.355052 5.173205 2.286314 23 H 5.804172 4.566810 5.574843 6.304569 2.864636 21 22 23 21 H 0.000000 22 H 2.873436 0.000000 23 H 2.282890 1.735419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0681423 0.6872529 0.5817218 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.1407862762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000621 0.000009 0.000152 Rot= 1.000000 0.000002 -0.000085 0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648274081 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 3.61D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.05D-06 4.21D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.17D-08 3.00D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 2.35D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068606 -0.000002916 0.000144251 2 6 -0.000218498 0.000003998 0.000088222 3 6 -0.000178003 -0.000007132 0.000111673 4 6 -0.000024347 0.000007800 0.000167462 5 6 -0.000567147 -0.000033584 -0.000298066 6 6 0.000098568 -0.000021489 -0.000123795 7 8 0.000659617 -0.000006350 -0.000093270 8 6 0.000108936 0.000018891 -0.000115306 9 6 -0.000560512 0.000036505 -0.000292379 10 6 0.000123441 0.000008695 0.000234371 11 6 0.000055872 0.000005856 0.000209774 12 1 -0.000007937 -0.000000019 0.000011781 13 1 -0.000032884 -0.000002714 0.000008219 14 1 -0.000023122 -0.000000034 0.000008762 15 1 0.000000384 0.000000539 0.000015747 16 1 -0.000100031 0.000030454 0.000016419 17 8 0.000380600 0.000028034 -0.000097570 18 8 0.000402874 -0.000036883 -0.000079561 19 1 -0.000098396 -0.000028507 0.000015751 20 1 0.000020933 0.000001187 0.000030590 21 1 0.000018560 -0.000004177 0.000004352 22 1 0.000004771 0.000004693 0.000017558 23 1 0.000004927 -0.000002849 0.000015017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659617 RMS 0.000167269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 23 Maximum DWI gradient std dev = 0.038921157 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 13.46591 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910360 1.426103 0.489216 2 6 0 2.373124 0.736267 -0.536635 3 6 0 2.377957 -0.737218 -0.533359 4 6 0 1.914981 -1.425551 0.493412 5 6 0 -1.141070 -0.657713 -1.730739 6 6 0 -1.563597 -1.141282 -0.380105 7 8 0 -1.801673 -0.000578 0.381156 8 6 0 -1.561926 1.140601 -0.378730 9 6 0 -1.140027 0.657898 -1.729942 10 6 0 1.365236 0.783405 1.750424 11 6 0 1.356073 -0.781019 1.747644 12 1 0 1.912654 2.500244 0.471597 13 1 0 2.763660 1.236964 -1.401880 14 1 0 2.775394 -1.239153 -1.394715 15 1 0 1.923388 -2.499722 0.480014 16 1 0 -0.883638 -1.328510 -2.516125 17 8 0 -1.694668 -2.241286 0.045084 18 8 0 -1.691858 2.240405 0.047345 19 1 0 -0.881574 1.329214 -2.514541 20 1 0 0.357539 1.149324 1.914608 21 1 0 1.957693 1.138168 2.587943 22 1 0 0.341667 -1.136173 1.892966 23 1 0 1.929248 -1.144958 2.594394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319997 0.000000 3 C 2.438085 1.473496 0.000000 4 C 2.851660 2.438103 1.320003 0.000000 5 C 4.310651 3.964672 3.718010 3.856925 0.000000 6 C 4.406309 4.364339 3.965173 3.597825 1.495519 7 O 3.978227 4.337536 4.341461 3.982043 2.308316 8 C 3.590489 3.958919 4.367241 4.408475 2.288881 9 C 3.849631 3.711112 3.969178 4.314759 1.315612 10 C 1.516861 2.499740 2.924648 2.600343 4.525140 11 C 2.600435 2.924804 2.499828 1.516870 4.283698 12 H 1.074288 2.083309 3.421637 3.925856 4.914082 13 H 2.083299 1.073250 2.191002 3.376592 4.352571 14 H 3.376546 2.190983 1.073233 2.083286 3.973623 15 H 3.925857 3.421617 2.083262 1.074288 4.203728 16 H 4.942306 4.334534 3.862511 4.110840 1.064458 17 O 5.161707 5.074559 4.379851 3.727733 2.442891 18 O 3.719450 4.373504 5.076105 5.162121 3.444421 19 H 4.102053 3.854447 4.338176 4.945426 2.151643 20 H 2.125936 3.200280 3.692380 3.327973 4.335869 21 H 2.118915 3.177592 3.665544 3.310821 5.610573 22 H 3.316108 3.679105 3.192600 2.125513 3.944447 23 H 3.323023 3.679589 3.185974 2.119684 5.326447 6 7 8 9 10 6 C 0.000000 7 O 1.391907 0.000000 8 C 2.281883 1.391832 0.000000 9 C 2.288781 2.308269 1.495585 0.000000 10 C 4.101419 3.538197 3.637192 4.290110 0.000000 11 C 3.630644 3.528135 4.090087 4.516039 1.564454 12 H 5.105920 4.478673 3.826799 4.190450 2.209661 13 H 5.042344 5.054998 4.445989 3.960015 3.478265 14 H 4.457112 5.063332 5.050524 4.363680 3.996397 15 H 3.839821 4.486822 5.112417 4.923310 3.564324 16 H 2.249440 3.316690 3.335421 2.151659 5.265080 17 O 1.186581 2.268296 3.410923 3.444359 4.628170 18 O 3.411007 2.268368 1.186589 2.442866 3.790666 19 H 3.335314 3.316624 2.249476 1.064452 4.851391 20 H 3.768732 2.887204 2.990622 3.970761 1.084577 21 H 5.138548 4.505495 4.603137 5.335790 1.085494 22 H 2.965958 2.858155 3.737374 4.305760 2.180091 23 H 4.587769 4.486402 5.123626 5.600949 2.179215 11 12 13 14 15 11 C 0.000000 12 H 3.564375 0.000000 13 H 3.996631 2.414539 0.000000 14 H 3.478330 4.267379 2.476156 0.000000 15 H 2.209677 4.999984 4.267365 2.414447 0.000000 16 H 4.847244 5.604024 4.596301 3.828062 4.269424 17 O 3.786570 5.973005 5.836833 4.801952 3.653257 18 O 4.616265 3.638682 4.791533 5.843218 5.977124 19 H 5.256079 4.253944 3.812382 4.606944 5.612123 20 H 2.179719 2.515084 4.098316 4.743676 4.222024 21 H 2.179754 2.517181 4.071612 4.709761 4.204615 22 H 1.084561 4.208541 4.727985 4.091757 2.521416 23 H 1.085342 4.218298 4.726521 4.078949 2.511180 16 17 18 19 20 16 H 0.000000 17 O 2.837379 0.000000 18 O 4.467858 4.481692 0.000000 19 H 2.657725 4.467804 2.837268 0.000000 20 H 5.226048 4.382113 2.979454 4.602730 0.000000 21 H 6.341070 5.588075 4.581351 5.842369 1.736087 22 H 4.580223 2.963545 4.352335 5.196207 2.285656 23 H 5.836388 4.564394 5.573199 6.334309 2.862885 21 22 23 21 H 0.000000 22 H 2.875267 0.000000 23 H 2.283312 1.735654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0676151 0.6873795 0.5819714 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.0983434295 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000662 0.000011 0.000148 Rot= 1.000000 0.000002 -0.000083 0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648384142 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 5.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.09D-04 3.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.06D-06 4.26D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.17D-08 3.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-10 2.34D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.87D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095649 -0.000001958 0.000128994 2 6 -0.000237146 0.000002634 0.000075316 3 6 -0.000179592 -0.000007439 0.000108011 4 6 -0.000032148 0.000008142 0.000161053 5 6 -0.000538071 -0.000032570 -0.000274214 6 6 0.000108097 -0.000022263 -0.000117606 7 8 0.000656858 -0.000008279 -0.000096792 8 6 0.000121933 0.000019260 -0.000106257 9 6 -0.000529125 0.000037135 -0.000266616 10 6 0.000114716 0.000011319 0.000225967 11 6 0.000020479 0.000007924 0.000191635 12 1 -0.000011294 -0.000000248 0.000010041 13 1 -0.000035385 -0.000003451 0.000007823 14 1 -0.000021554 -0.000000471 0.000008435 15 1 0.000000609 0.000000860 0.000015521 16 1 -0.000095813 0.000030603 0.000019465 17 8 0.000387216 0.000027420 -0.000096141 18 8 0.000416544 -0.000038682 -0.000072246 19 1 -0.000093637 -0.000027895 0.000018516 20 1 0.000024194 0.000001605 0.000031461 21 1 0.000018084 -0.000006467 -0.000000509 22 1 0.000001354 0.000006376 0.000013339 23 1 -0.000000669 -0.000003553 0.000014806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656858 RMS 0.000163175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 25 Maximum DWI gradient std dev = 0.040229081 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 13.74640 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906781 1.426152 0.493167 2 6 0 2.365171 0.736199 -0.534558 3 6 0 2.372270 -0.737321 -0.530075 4 6 0 1.913797 -1.425468 0.498832 5 6 0 -1.157795 -0.657634 -1.740313 6 6 0 -1.560101 -1.141379 -0.383533 7 8 0 -1.786530 -0.000759 0.381370 8 6 0 -1.557909 1.140528 -0.381699 9 6 0 -1.156410 0.657989 -1.739248 10 6 0 1.368928 0.783622 1.757560 11 6 0 1.356168 -0.780743 1.753517 12 1 0 1.907713 2.500279 0.474841 13 1 0 2.750753 1.236766 -1.402103 14 1 0 2.767809 -1.239361 -1.392240 15 1 0 1.923754 -2.499633 0.486260 16 1 0 -0.912758 -1.328336 -2.529769 17 8 0 -1.685375 -2.241402 0.043298 18 8 0 -1.681750 2.240273 0.046286 19 1 0 -0.910023 1.329416 -2.527656 20 1 0 0.362952 1.151271 1.928274 21 1 0 1.967788 1.136644 2.591300 22 1 0 0.340731 -1.133481 1.897439 23 1 0 1.927849 -1.146735 2.600359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319990 0.000000 3 C 2.438097 1.473544 0.000000 4 C 2.851634 2.438122 1.319998 0.000000 5 C 4.326918 3.975916 3.732611 3.877888 0.000000 6 C 4.402282 4.353835 3.955791 3.595447 1.495564 7 O 3.960949 4.314934 4.320749 3.966864 2.308318 8 C 3.584836 3.946822 4.358284 4.405951 2.288954 9 C 3.867414 3.722758 3.982533 4.333124 1.315624 10 C 1.516846 2.499711 2.924592 2.600260 4.549358 11 C 2.600393 2.924806 2.499829 1.516857 4.306044 12 H 1.074284 2.083299 3.421655 3.925825 4.927135 13 H 2.083315 1.073254 2.191049 3.376616 4.356590 14 H 3.376550 2.191022 1.073231 2.083297 3.983708 15 H 3.925827 3.421627 2.083230 1.074285 4.224516 16 H 4.967408 4.357522 3.890949 4.143823 1.064483 17 O 5.153340 5.060331 4.365261 3.718507 2.442935 18 O 3.706757 4.356281 5.062938 5.154649 3.444464 19 H 4.131479 3.879594 4.362933 4.972220 2.151666 20 H 2.125677 3.201048 3.694269 3.329866 4.363868 21 H 2.118891 3.176360 3.663104 3.308437 5.634853 22 H 3.313037 3.675415 3.190129 2.125064 3.962986 23 H 3.325725 3.682988 3.188220 2.119978 5.348070 6 7 8 9 10 6 C 0.000000 7 O 1.391891 0.000000 8 C 2.281909 1.391789 0.000000 9 C 2.288811 2.308251 1.495656 0.000000 10 C 4.107203 3.530731 3.642826 4.315180 0.000000 11 C 3.633410 3.516776 4.091732 4.536783 1.564422 12 H 5.101394 4.462215 3.820094 4.205363 2.209654 13 H 5.027576 5.029829 4.428888 3.964161 3.478254 14 H 4.444986 5.042007 5.039534 4.372625 3.996319 15 H 3.839094 4.474548 5.111370 4.940736 3.564238 16 H 2.249519 3.316726 3.335523 2.151691 5.296002 17 O 1.186561 2.268260 3.410912 3.444378 4.627982 18 O 3.411029 2.268367 1.186570 2.442895 3.789053 19 H 3.335370 3.316635 2.249571 1.064476 4.884115 20 H 3.781380 2.887968 3.004297 4.000314 1.084572 21 H 5.146360 4.502486 4.611862 5.361284 1.085533 22 H 2.969185 2.847238 3.737703 4.321607 2.179917 23 H 4.590146 4.475911 5.125890 5.621554 2.179216 11 12 13 14 15 11 C 0.000000 12 H 3.564312 0.000000 13 H 3.996642 2.414561 0.000000 14 H 3.478340 4.267396 2.476205 0.000000 15 H 2.209677 4.999951 4.267378 2.414431 0.000000 16 H 4.877953 5.625037 4.612233 3.853371 4.302810 17 O 3.782770 5.964901 5.819455 4.784946 3.645368 18 O 4.611954 3.624294 4.769899 5.828876 5.971595 19 H 5.283639 4.280835 3.831023 4.627552 5.636985 20 H 2.179380 2.513678 4.098819 4.745975 4.224287 21 H 2.179984 2.518434 4.070667 4.706807 4.201861 22 H 1.084550 4.205167 4.723691 4.089488 2.522649 23 H 1.085316 4.221249 4.730534 4.081049 2.509932 16 17 18 19 20 16 H 0.000000 17 O 2.837481 0.000000 18 O 4.467928 4.481678 0.000000 19 H 2.657755 4.467854 2.837323 0.000000 20 H 5.258330 4.388508 2.984730 4.637620 0.000000 21 H 6.371736 5.590090 4.584127 5.875600 1.736466 22 H 4.605364 2.961492 4.347346 5.216485 2.285068 23 H 5.866876 4.559851 5.569948 6.362498 2.860320 21 22 23 21 H 0.000000 22 H 2.877885 0.000000 23 H 2.283746 1.735861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0672579 0.6878055 0.5823873 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.1255697117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000694 0.000015 0.000144 Rot= 1.000000 0.000003 -0.000081 0.000005 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648491167 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.09D-04 3.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.06D-06 4.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-08 3.04D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-10 2.34D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.86D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124286 -0.000000635 0.000113739 2 6 -0.000257464 0.000000453 0.000061050 3 6 -0.000175216 -0.000007840 0.000106971 4 6 -0.000032785 0.000008492 0.000158429 5 6 -0.000511526 -0.000030757 -0.000252737 6 6 0.000114477 -0.000022837 -0.000112791 7 8 0.000650390 -0.000010873 -0.000099642 8 6 0.000133087 0.000019403 -0.000097457 9 6 -0.000499369 0.000037851 -0.000242489 10 6 0.000115038 0.000015193 0.000222319 11 6 -0.000017233 0.000010525 0.000174194 12 1 -0.000015210 -0.000000769 0.000008128 13 1 -0.000038755 -0.000004656 0.000007670 14 1 -0.000019062 -0.000000970 0.000008357 15 1 0.000001902 0.000001475 0.000015770 16 1 -0.000091718 0.000030623 0.000021803 17 8 0.000388947 0.000026067 -0.000096740 18 8 0.000427883 -0.000040481 -0.000064635 19 1 -0.000088803 -0.000026844 0.000020476 20 1 0.000031159 0.000001627 0.000033277 21 1 0.000017862 -0.000010204 -0.000007860 22 1 -0.000001259 0.000009274 0.000007973 23 1 -0.000008060 -0.000004117 0.000014193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650390 RMS 0.000159628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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 25 Maximum DWI gradient std dev = 0.041411572 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 14.02688 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902162 1.426204 0.496582 2 6 0 2.356302 0.736075 -0.532905 3 6 0 2.366716 -0.737466 -0.526688 4 6 0 1.912711 -1.425369 0.504360 5 6 0 -1.174067 -0.657504 -1.749420 6 6 0 -1.556364 -1.141498 -0.386917 7 8 0 -1.771206 -0.001001 0.381486 8 6 0 -1.553452 1.140434 -0.384445 9 6 0 -1.172207 0.658130 -1.747981 10 6 0 1.372926 0.783895 1.764702 11 6 0 1.355002 -0.780368 1.758855 12 1 0 1.901020 2.500309 0.477208 13 1 0 2.736275 1.236456 -1.403036 14 1 0 2.761096 -1.239647 -1.389299 15 1 0 1.924864 -2.499521 0.492945 16 1 0 -0.941363 -1.328065 -2.542747 17 8 0 -1.675889 -2.241554 0.041420 18 8 0 -1.671156 2.240105 0.045409 19 1 0 -0.937696 1.329709 -2.539901 20 1 0 0.369361 1.154163 1.943715 21 1 0 1.979904 1.134303 2.593740 22 1 0 0.337990 -1.129782 1.899627 23 1 0 1.923428 -1.149192 2.606615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319987 0.000000 3 C 2.438106 1.473590 0.000000 4 C 2.851604 2.438141 1.319998 0.000000 5 C 4.341606 3.985658 3.746813 3.898376 0.000000 6 C 4.397165 4.342297 3.946306 3.592971 1.495598 7 O 3.942562 4.291353 4.299949 3.951603 2.308318 8 C 3.577588 3.933411 4.349075 4.403136 2.289033 9 C 3.883265 3.732675 3.995400 4.350946 1.315635 10 C 1.516832 2.499662 2.924488 2.600131 4.573167 11 C 2.600322 2.924784 2.499822 1.516846 4.326578 12 H 1.074280 2.083299 3.421676 3.925790 4.938199 13 H 2.083338 1.073261 2.191101 3.376645 4.358650 14 H 3.376548 2.191060 1.073228 2.083313 3.994256 15 H 3.925793 3.421635 2.083201 1.074281 4.245539 16 H 4.990907 4.378896 3.918761 4.176131 1.064505 17 O 5.144130 5.045264 4.350596 3.709248 2.442979 18 O 3.692504 4.337853 5.049518 5.146886 3.444509 19 H 4.158646 3.902673 4.386956 4.998280 2.151685 20 H 2.125483 3.202558 3.697375 3.332815 4.393581 21 H 2.118802 3.174298 3.659264 3.304836 5.658722 22 H 3.308811 3.670452 3.186950 2.124591 3.978053 23 H 3.329468 3.687573 3.191178 2.120345 5.367614 6 7 8 9 10 6 C 0.000000 7 O 1.391881 0.000000 8 C 2.281935 1.391741 0.000000 9 C 2.288827 2.308222 1.495726 0.000000 10 C 4.113070 3.523480 3.648238 4.339639 0.000000 11 C 3.634667 3.503960 4.091738 4.555652 1.564377 12 H 5.095388 4.444205 3.811178 4.217798 2.209661 13 H 5.011377 5.003319 4.410045 3.966065 3.478232 14 H 4.433380 5.021124 5.028900 4.381904 3.996181 15 H 3.838923 4.462729 5.110555 4.958261 3.564102 16 H 2.249586 3.316757 3.335627 2.151722 5.326390 17 O 1.186542 2.268216 3.410894 3.444389 4.627993 18 O 3.411058 2.268373 1.186551 2.442918 3.787208 19 H 3.335409 3.316630 2.249660 1.064496 4.915943 20 H 3.796093 2.890846 3.019558 4.031266 1.084567 21 H 5.154490 4.500422 4.621063 5.386379 1.085592 22 H 2.969343 2.833303 3.734758 4.333863 2.179784 23 H 4.590234 4.463167 5.126161 5.640202 2.179151 11 12 13 14 15 11 C 0.000000 12 H 3.564210 0.000000 13 H 3.996629 2.414600 0.000000 14 H 3.478348 4.267418 2.476265 0.000000 15 H 2.209696 4.999912 4.267395 2.414417 0.000000 16 H 4.906837 5.644087 4.626092 3.878977 4.336242 17 O 3.777691 5.955624 5.800879 4.768397 3.638110 18 O 4.606168 3.607575 4.746656 5.814801 5.966213 19 H 5.309256 4.304830 3.846975 4.648284 5.661750 20 H 2.179007 2.511719 4.099975 4.749706 4.227733 21 H 2.180252 2.520298 4.068998 4.702180 4.197742 22 H 1.084537 4.200464 4.717885 4.086630 2.524502 23 H 1.085282 4.225368 4.735962 4.083773 2.508185 16 17 18 19 20 16 H 0.000000 17 O 2.837589 0.000000 18 O 4.467996 4.481663 0.000000 19 H 2.657778 4.467893 2.837360 0.000000 20 H 5.292239 4.396893 2.991077 4.673546 0.000000 21 H 6.401605 5.592456 4.587703 5.908032 1.736886 22 H 4.627176 2.957141 4.339461 5.233152 2.284586 23 H 5.895334 4.552864 5.564903 6.388867 2.856573 21 22 23 21 H 0.000000 22 H 2.881623 0.000000 23 H 2.284229 1.736037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0670712 0.6884877 0.5829391 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2141590824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000717 0.000020 0.000140 Rot= 1.000000 0.000004 -0.000080 0.000006 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648595862 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-04 3.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.07D-06 4.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.15D-08 3.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-10 2.33D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.85D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156781 0.000001286 0.000098375 2 6 -0.000281116 -0.000003185 0.000044390 3 6 -0.000163273 -0.000008159 0.000109151 4 6 -0.000024769 0.000008678 0.000161030 5 6 -0.000487257 -0.000027784 -0.000233833 6 6 0.000117403 -0.000023134 -0.000109544 7 8 0.000639635 -0.000014315 -0.000101500 8 6 0.000142544 0.000019288 -0.000088671 9 6 -0.000470662 0.000038730 -0.000219925 10 6 0.000126437 0.000021040 0.000225456 11 6 -0.000059806 0.000013581 0.000157880 12 1 -0.000020061 -0.000001914 0.000005948 13 1 -0.000043478 -0.000006657 0.000007975 14 1 -0.000015386 -0.000001418 0.000008760 15 1 0.000004587 0.000002693 0.000016666 16 1 -0.000087691 0.000030469 0.000023249 17 8 0.000385149 0.000023779 -0.000099738 18 8 0.000437106 -0.000042239 -0.000056194 19 1 -0.000083782 -0.000025206 0.000021435 20 1 0.000044462 0.000000548 0.000036104 21 1 0.000017073 -0.000016480 -0.000019775 22 1 -0.000001602 0.000014350 0.000000819 23 1 -0.000018731 -0.000003953 0.000011939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639635 RMS 0.000156751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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 25 Maximum DWI gradient std dev = 0.043413237 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28043 NET REACTION COORDINATE UP TO THIS POINT = 14.30730 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896368 1.426252 0.499331 2 6 0 2.346418 0.735861 -0.531778 3 6 0 2.361635 -0.737673 -0.523092 4 6 0 1.912075 -1.425254 0.510126 5 6 0 -1.189780 -0.657295 -1.758017 6 6 0 -1.552537 -1.141638 -0.390285 7 8 0 -1.755960 -0.001322 0.381482 8 6 0 -1.548638 1.140319 -0.386933 9 6 0 -1.187264 0.658348 -1.756064 10 6 0 1.377661 0.784228 1.771926 11 6 0 1.352392 -0.779852 1.763528 12 1 0 1.892152 2.500317 0.478439 13 1 0 2.719847 1.235974 -1.404905 14 1 0 2.755885 -1.240035 -1.385653 15 1 0 1.927349 -2.499379 0.500336 16 1 0 -0.969221 -1.327651 -2.555004 17 8 0 -1.666451 -2.241750 0.039385 18 8 0 -1.660219 2.239892 0.044750 19 1 0 -0.964270 1.330137 -2.551148 20 1 0 0.377498 1.158323 1.961709 21 1 0 1.995127 1.130786 2.594935 22 1 0 0.333062 -1.124654 1.898709 23 1 0 1.915092 -1.152569 2.613351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319989 0.000000 3 C 2.438113 1.473638 0.000000 4 C 2.851570 2.438162 1.320004 0.000000 5 C 4.354435 3.993650 3.760857 3.918640 0.000000 6 C 4.390948 4.329766 3.937202 3.590921 1.495618 7 O 3.923183 4.266965 4.279609 3.936828 2.308315 8 C 3.568654 3.918677 4.340003 4.400389 2.289120 9 C 3.896829 3.740561 4.007964 4.368400 1.315647 10 C 1.516823 2.499577 2.924294 2.599914 4.596765 11 C 2.600193 2.924706 2.499796 1.516841 4.344990 12 H 1.074276 2.083315 3.421704 3.925749 4.946773 13 H 2.083372 1.073272 2.191162 3.376681 4.358250 14 H 3.376540 2.191103 1.073226 2.083339 4.005810 15 H 3.925753 3.421645 2.083174 1.074278 4.267309 16 H 5.012439 4.398294 3.946054 4.207900 1.064524 17 O 5.134148 5.029465 4.336370 3.700556 2.443025 18 O 3.676678 4.318290 5.036233 5.139178 3.444558 19 H 4.183050 3.923222 4.410271 5.023638 2.151697 20 H 2.125395 3.205090 3.702140 3.337199 4.425968 21 H 2.118634 3.171074 3.653431 3.299495 5.682347 22 H 3.302925 3.663658 3.182764 2.124102 3.988624 23 H 3.334629 3.693785 3.195124 2.120831 5.384644 6 7 8 9 10 6 C 0.000000 7 O 1.391879 0.000000 8 C 2.281963 1.391686 0.000000 9 C 2.288827 2.308178 1.495797 0.000000 10 C 4.119487 3.517102 3.653861 4.363646 0.000000 11 C 3.634337 3.489701 4.089928 4.572286 1.564307 12 H 5.087671 4.424514 3.799671 4.227134 2.209699 13 H 4.993572 4.975433 4.389235 3.965159 3.478189 14 H 4.423001 5.001392 5.019208 4.391980 3.995930 15 H 3.840087 4.452098 5.110493 4.976283 3.563871 16 H 2.249637 3.316785 3.335736 2.151753 5.356325 17 O 1.186524 2.268162 3.410868 3.444391 4.628700 18 O 3.411099 2.268391 1.186533 2.442929 3.785605 19 H 3.335426 3.316606 2.249743 1.064512 4.946881 20 H 3.814018 2.897161 3.037506 4.064516 1.084570 21 H 5.163464 4.500189 4.631403 5.411285 1.085684 22 H 2.965681 2.815646 3.727607 4.341412 2.179700 23 H 4.587635 4.447835 5.124106 5.656485 2.178993 11 12 13 14 15 11 C 0.000000 12 H 3.564029 0.000000 13 H 3.996556 2.414670 0.000000 14 H 3.478348 4.267448 2.476346 0.000000 15 H 2.209751 4.999867 4.267418 2.414409 0.000000 16 H 4.933527 5.660616 4.637254 3.905314 4.370145 17 O 3.771369 5.945051 5.781017 4.753023 3.632389 18 O 4.598790 3.588209 4.721687 5.801544 5.961450 19 H 5.332486 4.325143 3.859463 4.669445 5.686669 20 H 2.178582 2.509027 4.102039 4.755385 4.232781 21 H 2.180570 2.523049 4.066326 4.695171 4.191662 22 H 1.084526 4.193846 4.709902 4.082943 2.527265 23 H 1.085241 4.231069 4.743327 4.087373 2.505770 16 17 18 19 20 16 H 0.000000 17 O 2.837704 0.000000 18 O 4.468061 4.481650 0.000000 19 H 2.657796 4.467919 2.837373 0.000000 20 H 5.328642 4.408351 2.999468 4.711235 0.000000 21 H 6.430641 5.595712 4.592941 5.939692 1.737371 22 H 4.644643 2.950092 4.327875 5.245026 2.284279 23 H 5.921302 4.543024 5.557818 6.413003 2.851150 21 22 23 21 H 0.000000 22 H 2.886902 0.000000 23 H 2.284831 1.736178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0670558 0.6893698 0.5835883 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.3536600038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000723 0.000027 0.000137 Rot= 1.000000 0.000006 -0.000078 0.000009 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648699300 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.26D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-04 3.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.07D-06 4.35D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.15D-08 3.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-10 2.29D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.81D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.74D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195969 0.000004176 0.000083368 2 6 -0.000310226 -0.000009356 0.000024031 3 6 -0.000141772 -0.000007935 0.000115233 4 6 -0.000006306 0.000008328 0.000171243 5 6 -0.000465163 -0.000023066 -0.000218056 6 6 0.000116354 -0.000023012 -0.000108202 7 8 0.000623583 -0.000018750 -0.000101748 8 6 0.000150290 0.000018830 -0.000079726 9 6 -0.000442528 0.000039766 -0.000199171 10 6 0.000151590 0.000029960 0.000238832 11 6 -0.000110141 0.000016743 0.000144178 12 1 -0.000026321 -0.000004323 0.000003420 13 1 -0.000050212 -0.000009986 0.000009108 14 1 -0.000010294 -0.000001514 0.000010101 15 1 0.000009068 0.000005102 0.000018473 16 1 -0.000083636 0.000029970 0.000023341 17 8 0.000374952 0.000020266 -0.000105670 18 8 0.000444309 -0.000043757 -0.000046326 19 1 -0.000078425 -0.000022728 0.000020976 20 1 0.000068546 -0.000003044 0.000039738 21 1 0.000013916 -0.000027095 -0.000039701 22 1 0.000003429 0.000023231 -0.000008943 23 1 -0.000035043 -0.000001805 0.000005502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623583 RMS 0.000155078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 25 Maximum DWI gradient std dev = 0.051373834 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28033 NET REACTION COORDINATE UP TO THIS POINT = 14.58763 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889273 1.426278 0.501258 2 6 0 2.335447 0.735513 -0.531297 3 6 0 2.357452 -0.737963 -0.519174 4 6 0 1.912319 -1.425120 0.516262 5 6 0 -1.204731 -0.656975 -1.766032 6 6 0 -1.548828 -1.141800 -0.393655 7 8 0 -1.741199 -0.001739 0.381329 8 6 0 -1.543610 1.140184 -0.389113 9 6 0 -1.201330 0.658676 -1.763383 10 6 0 1.383643 0.784604 1.779282 11 6 0 1.348176 -0.779140 1.767372 12 1 0 1.880642 2.500268 0.478243 13 1 0 2.701084 1.235235 -1.407960 14 1 0 2.752936 -1.240542 -1.381042 15 1 0 1.931954 -2.499189 0.508724 16 1 0 -0.995913 -1.327042 -2.566436 17 8 0 -1.657399 -2.241998 0.037127 18 8 0 -1.649183 2.239630 0.044346 19 1 0 -0.989231 1.330752 -2.561216 20 1 0 0.388253 1.164061 1.983091 21 1 0 2.014670 1.125653 2.594453 22 1 0 0.325606 -1.117607 1.893771 23 1 0 1.901889 -1.157083 2.620724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319999 0.000000 3 C 2.438117 1.473691 0.000000 4 C 2.851530 2.438186 1.320021 0.000000 5 C 4.365021 3.999557 3.774964 3.938897 0.000000 6 C 4.383655 4.316347 3.929105 3.589952 1.495619 7 O 3.903068 4.242107 4.260501 3.923316 2.308309 8 C 3.557990 3.902699 4.331586 4.398174 2.289219 9 C 3.907638 3.746029 4.020396 4.385635 1.315658 10 C 1.516823 2.499424 2.923938 2.599538 4.620290 11 C 2.599942 2.924510 2.499725 1.516847 4.360871 12 H 1.074272 2.083358 3.421744 3.925700 4.952220 13 H 2.083422 1.073289 2.191240 3.376724 4.354775 14 H 3.376521 2.191155 1.073224 2.083379 4.018942 15 H 3.925706 3.421658 2.083156 1.074275 4.290344 16 H 5.031482 4.415188 3.972826 4.239157 1.064538 17 O 5.123528 5.013133 4.323264 3.693202 2.443069 18 O 3.659368 4.297791 5.023618 5.131997 3.444609 19 H 4.204005 3.940605 4.432810 5.048236 2.151701 20 H 2.125475 3.208951 3.709012 3.343385 4.462028 21 H 2.118387 3.166294 3.644892 3.291777 5.705798 22 H 3.294768 3.654377 3.177237 2.123619 3.993529 23 H 3.341564 3.702044 3.200338 2.121489 5.398594 6 7 8 9 10 6 C 0.000000 7 O 1.391886 0.000000 8 C 2.281995 1.391621 0.000000 9 C 2.288804 2.308115 1.495868 0.000000 10 C 4.126994 3.512441 3.660217 4.387302 0.000000 11 C 3.632382 3.474148 4.086155 4.586232 1.564191 12 H 5.078005 4.403086 3.785187 4.232600 2.209800 13 H 4.974019 4.946265 4.366293 3.960755 3.478108 14 H 4.414732 4.983757 5.011196 4.403344 3.995476 15 H 3.843519 4.443595 5.111819 4.995202 3.563461 16 H 2.249668 3.316805 3.335852 2.151782 5.385778 17 O 1.186506 2.268096 3.410833 3.444378 4.630697 18 O 3.411156 2.268427 1.186514 2.442923 3.784856 19 H 3.335414 3.316558 2.249819 1.064524 4.976820 20 H 3.836431 2.908487 3.059415 4.101007 1.084585 21 H 5.173843 4.502830 4.643623 5.436125 1.085823 22 H 2.957433 2.793622 3.715259 4.342982 2.179669 23 H 4.581939 4.429650 5.119377 5.669863 2.178704 11 12 13 14 15 11 C 0.000000 12 H 3.563691 0.000000 13 H 3.996348 2.414787 0.000000 14 H 3.478326 4.267494 2.476466 0.000000 15 H 2.209878 4.999813 4.267453 2.414418 0.000000 16 H 4.957504 5.673883 4.644903 3.932749 4.404877 17 O 3.763932 5.933077 5.759843 4.739744 3.629325 18 O 4.589766 3.565930 4.694978 5.789817 5.957901 19 H 5.352737 4.340766 3.867499 4.691288 5.711943 20 H 2.178076 2.505443 4.105299 4.763531 4.239831 21 H 2.180943 2.527029 4.062324 4.684920 4.182892 22 H 1.084522 4.184600 4.698956 4.078167 2.531300 23 H 1.085195 4.238738 4.753124 4.092112 2.502538 16 17 18 19 20 16 H 0.000000 17 O 2.837825 0.000000 18 O 4.468120 4.481642 0.000000 19 H 2.657808 4.467928 2.837350 0.000000 20 H 5.368399 4.424105 3.011101 4.751419 0.000000 21 H 6.458645 5.600453 4.600848 5.970461 1.737950 22 H 4.656579 2.940015 4.311752 5.250731 2.284274 23 H 5.944138 4.529961 5.548468 6.434315 2.843480 21 22 23 21 H 0.000000 22 H 2.894150 0.000000 23 H 2.285671 1.736286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0672125 0.6903725 0.5842820 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.5298734304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000706 0.000035 0.000134 Rot= 1.000000 0.000008 -0.000076 0.000012 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648803328 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.11D-04 3.62D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.07D-06 4.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-08 3.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-10 2.14D-06. 56 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.69D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244621 0.000008457 0.000070089 2 6 -0.000347090 -0.000019560 -0.000001296 3 6 -0.000108860 -0.000006321 0.000125789 4 6 0.000024153 0.000006848 0.000192337 5 6 -0.000445308 -0.000015863 -0.000206350 6 6 0.000110597 -0.000022287 -0.000109279 7 8 0.000600645 -0.000024149 -0.000099620 8 6 0.000155993 0.000017861 -0.000070644 9 6 -0.000414726 0.000040832 -0.000180914 10 6 0.000193527 0.000043249 0.000267163 11 6 -0.000170432 0.000019373 0.000135900 12 1 -0.000034459 -0.000008985 0.000000525 13 1 -0.000059687 -0.000015333 0.000011545 14 1 -0.000003743 -0.000000684 0.000013139 15 1 0.000015723 0.000009582 0.000021538 16 1 -0.000079423 0.000028787 0.000021308 17 8 0.000357349 0.000015216 -0.000115250 18 8 0.000449272 -0.000044598 -0.000034561 19 1 -0.000072592 -0.000019110 0.000018505 20 1 0.000109407 -0.000011364 0.000043401 21 1 0.000005377 -0.000044398 -0.000072163 22 1 0.000018802 0.000038087 -0.000022017 23 1 -0.000059902 0.000004358 -0.000009148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600645 RMS 0.000155847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 7 Maximum DWI gradient std dev = 0.071331567 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28017 NET REACTION COORDINATE UP TO THIS POINT = 14.86780 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880854 1.426252 0.502251 2 6 0 2.323430 0.734980 -0.531544 3 6 0 2.354599 -0.738348 -0.514849 4 6 0 1.913858 -1.424964 0.522864 5 6 0 -1.218610 -0.656512 -1.773359 6 6 0 -1.545499 -1.141977 -0.397031 7 8 0 -1.727484 -0.002257 0.380994 8 6 0 -1.538588 1.140036 -0.390947 9 6 0 -1.214067 0.659144 -1.769809 10 6 0 1.391362 0.784970 1.786756 11 6 0 1.342366 -0.778166 1.770240 12 1 0 1.866188 2.500107 0.476414 13 1 0 2.679782 1.234136 -1.412371 14 1 0 2.752944 -1.241157 -1.375265 15 1 0 1.939335 -2.498924 0.518331 16 1 0 -1.020809 -1.326191 -2.576891 17 8 0 -1.649158 -2.242297 0.034598 18 8 0 -1.638422 2.239323 0.044218 19 1 0 -1.011895 1.331597 -2.569908 20 1 0 0.402500 1.171505 2.008431 21 1 0 2.039484 1.118486 2.591833 22 1 0 0.315582 -1.108217 1.884158 23 1 0 1.883243 -1.162797 2.628760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320023 0.000000 3 C 2.438118 1.473753 0.000000 4 C 2.851481 2.438213 1.320054 0.000000 5 C 4.372983 4.003049 3.789244 3.959232 0.000000 6 C 4.375431 4.302287 3.922698 3.590744 1.495597 7 O 3.882710 4.217362 4.243555 3.911980 2.308298 8 C 3.545744 3.885746 4.324417 4.397006 2.289331 9 C 3.915258 3.748725 4.032777 4.402701 1.315668 10 C 1.516839 2.499153 2.923305 2.598891 4.643732 11 C 2.599466 2.924090 2.499566 1.516871 4.373842 12 H 1.074267 2.083440 3.421804 3.925636 4.953958 13 H 2.083500 1.073313 2.191343 3.376772 4.347680 14 H 3.376489 2.191225 1.073225 2.083445 4.034047 15 H 3.925644 3.421681 2.083154 1.074271 4.314967 16 H 5.047445 4.428974 3.998870 4.269720 1.064547 17 O 5.112527 4.996614 4.312056 3.688024 2.443112 18 O 3.640904 4.276777 5.012314 5.125894 3.444660 19 H 4.220795 3.954147 4.454349 5.071873 2.151697 20 H 2.125795 3.214342 3.718221 3.351532 4.502397 21 H 2.118074 3.159617 3.632988 3.281090 5.728934 22 H 3.283790 3.642038 3.170114 2.123190 3.991894 23 H 3.350406 3.712525 3.206962 2.122373 5.408925 6 7 8 9 10 6 C 0.000000 7 O 1.391906 0.000000 8 C 2.282031 1.391549 0.000000 9 C 2.288755 2.308030 1.495938 0.000000 10 C 4.136086 3.510427 3.667843 4.410584 0.000000 11 C 3.628937 3.457747 4.080456 4.597081 1.563991 12 H 5.066289 4.380115 3.767573 4.233513 2.210012 13 H 4.952759 4.916179 4.341291 3.952270 3.477958 14 H 4.409466 4.969261 5.005618 4.416332 3.994681 15 H 3.850099 4.438216 5.115150 5.015269 3.562743 16 H 2.249672 3.316817 3.335975 2.151810 5.414517 17 O 1.186488 2.268017 3.410791 3.444350 4.634562 18 O 3.411235 2.268487 1.186493 2.442895 3.785654 19 H 3.335370 3.316483 2.249883 1.064531 5.005494 20 H 3.864343 2.926278 3.086394 4.141364 1.084619 21 H 5.186049 4.509314 4.658329 5.460815 1.086021 22 H 2.944246 2.767086 3.697119 4.337611 2.179667 23 H 4.572977 4.408702 5.111810 5.679807 2.178236 11 12 13 14 15 11 C 0.000000 12 H 3.563068 0.000000 13 H 3.995879 2.414980 0.000000 14 H 3.478259 4.267565 2.476652 0.000000 15 H 2.210125 4.999742 4.267505 2.414465 0.000000 16 H 4.978200 5.683131 4.648199 3.961357 4.440513 17 O 3.755708 5.919734 5.737510 4.729535 3.630032 18 O 4.579245 3.540775 4.666791 5.780378 5.956182 19 H 5.369407 4.350730 3.870125 4.713836 5.737584 20 H 2.177453 2.500928 4.109966 4.774403 4.249036 21 H 2.181348 2.532569 4.056723 4.670632 4.170743 22 H 1.084526 4.172065 4.684353 4.072130 2.536951 23 H 1.085148 4.248500 4.765554 4.098138 2.498458 16 17 18 19 20 16 H 0.000000 17 O 2.837948 0.000000 18 O 4.468171 4.481643 0.000000 19 H 2.657813 4.467917 2.837280 0.000000 20 H 5.411975 4.445150 3.027165 4.794510 0.000000 21 H 6.485179 5.607173 4.612332 5.999991 1.738644 22 H 4.662018 2.926980 4.290633 5.249152 2.284761 23 H 5.963139 4.513630 5.536822 6.452130 2.833086 21 22 23 21 H 0.000000 22 H 2.903592 0.000000 23 H 2.286925 1.736368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0675407 0.6913868 0.5849497 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7237305707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000655 0.000044 0.000129 Rot= 1.000000 0.000010 -0.000075 0.000016 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648910975 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 3.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.08D-06 4.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.13D-08 3.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-10 2.11D-06. 56 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-12 1.61D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.66D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303595 0.000014137 0.000060451 2 6 -0.000393373 -0.000035021 -0.000031824 3 6 -0.000064247 -0.000002453 0.000141070 4 6 0.000066911 0.000003788 0.000226982 5 6 -0.000427890 -0.000005712 -0.000199679 6 6 0.000099390 -0.000020877 -0.000113418 7 8 0.000568908 -0.000030137 -0.000095128 8 6 0.000158883 0.000016206 -0.000061878 9 6 -0.000387453 0.000041824 -0.000166113 10 6 0.000254999 0.000061322 0.000313864 11 6 -0.000239466 0.000021254 0.000135745 12 1 -0.000044683 -0.000016805 -0.000002638 13 1 -0.000072314 -0.000023146 0.000015525 14 1 0.000003952 0.000001738 0.000018690 15 1 0.000024659 0.000016857 0.000026181 16 1 -0.000074972 0.000026577 0.000016467 17 8 0.000331542 0.000008580 -0.000129350 18 8 0.000451235 -0.000044254 -0.000021066 19 1 -0.000066299 -0.000014283 0.000013728 20 1 0.000171043 -0.000026321 0.000045726 21 1 -0.000011363 -0.000069776 -0.000119848 22 1 0.000048673 0.000060230 -0.000038157 23 1 -0.000094541 0.000016271 -0.000035331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568908 RMS 0.000161012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 7 Maximum DWI gradient std dev = 0.104558973 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28002 NET REACTION COORDINATE UP TO THIS POINT = 15.14783 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871299 1.426138 0.502331 2 6 0 2.310575 0.734220 -0.532497 3 6 0 2.353334 -0.738817 -0.510101 4 6 0 1.916929 -1.424778 0.529945 5 6 0 -1.231110 -0.655890 -1.779923 6 6 0 -1.542797 -1.142157 -0.400401 7 8 0 -1.715400 -0.002866 0.380447 8 6 0 -1.533844 1.139889 -0.392434 9 6 0 -1.225184 0.659766 -1.775273 10 6 0 1.401111 0.785239 1.794256 11 6 0 1.335287 -0.776870 1.772098 12 1 0 1.848907 2.499761 0.472997 13 1 0 2.656104 1.232583 -1.418107 14 1 0 2.756188 -1.241819 -1.368306 15 1 0 1.949743 -2.498541 0.529190 16 1 0 -1.043262 -1.325082 -2.586250 17 8 0 -1.642126 -2.242639 0.031786 18 8 0 -1.628371 2.238982 0.044340 19 1 0 -1.031647 1.332686 -2.577117 20 1 0 0.420770 1.180433 2.037647 21 1 0 2.069724 1.109073 2.586768 22 1 0 0.303510 -1.096337 1.869956 23 1 0 1.859493 -1.169472 2.637260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320069 0.000000 3 C 2.438115 1.473827 0.000000 4 C 2.851415 2.438240 1.320110 0.000000 5 C 4.378181 4.004000 3.803625 3.979551 0.000000 6 C 4.366590 4.287973 3.918488 3.593761 1.495555 7 O 3.862812 4.193475 4.229573 3.903587 2.308284 8 C 3.532357 3.868300 4.318973 4.397287 2.289453 9 C 3.919568 3.748550 4.045057 4.419528 1.315678 10 C 1.516871 2.498701 2.922249 2.597831 4.666927 11 C 2.598626 2.923309 2.499260 1.516917 4.383821 12 H 1.074257 2.083576 3.421887 3.925542 4.951796 13 H 2.083618 1.073342 2.191475 3.376812 4.336782 14 H 3.376433 2.191319 1.073228 2.083552 4.051085 15 H 3.925555 3.421713 2.083181 1.074265 4.341105 16 H 5.059961 4.439240 4.023800 4.299226 1.064550 17 O 5.101519 4.980357 4.303351 3.685639 2.443153 18 O 3.621900 4.255860 5.002865 5.121338 3.444711 19 H 4.233064 3.963468 4.474570 5.094266 2.151683 20 H 2.126406 3.221197 3.729523 3.361366 4.546937 21 H 2.117730 3.150926 3.617421 3.267150 5.751399 22 H 3.269747 3.626435 3.161372 2.122881 3.983801 23 H 3.360841 3.724899 3.214845 2.123500 5.415450 6 7 8 9 10 6 C 0.000000 7 O 1.391941 0.000000 8 C 2.282077 1.391473 0.000000 9 C 2.288684 2.307926 1.496006 0.000000 10 C 4.147044 3.511781 3.677140 4.433364 0.000000 11 C 3.624439 3.441288 4.073215 4.604756 1.563652 12 H 5.052726 4.356144 3.747162 4.229697 2.210392 13 H 4.930100 4.885814 4.314657 3.939554 3.477701 14 H 4.407725 4.958653 5.002922 4.430911 3.993369 15 H 3.860279 4.436642 5.120834 5.036429 3.561545 16 H 2.249651 3.316823 3.336102 2.151837 5.442173 17 O 1.186471 2.267932 3.410745 3.444308 4.640651 18 O 3.411336 2.268573 1.186470 2.442842 3.788580 19 H 3.335298 3.316385 2.249936 1.064534 5.032586 20 H 3.897961 2.951225 3.118887 4.185525 1.084660 21 H 5.200146 4.520113 4.675714 5.485044 1.086272 22 H 2.926682 2.736843 3.673552 4.325333 2.179631 23 H 4.561108 4.385662 5.101659 5.686105 2.177537 11 12 13 14 15 11 C 0.000000 12 H 3.561991 0.000000 13 H 3.994980 2.415281 0.000000 14 H 3.478114 4.267666 2.476926 0.000000 15 H 2.210550 4.999635 4.267575 2.414579 0.000000 16 H 4.995321 5.687975 4.646668 3.990757 4.476723 17 O 3.747287 5.905280 5.714381 4.723036 3.635165 18 O 4.567688 3.513291 4.637706 5.773725 5.956686 19 H 5.382219 4.354635 3.866889 4.736770 5.763344 20 H 2.176670 2.495663 4.116027 4.787692 4.260053 21 H 2.181711 2.539843 4.049460 4.651939 4.154866 22 H 1.084528 4.155920 4.665826 4.064866 2.544389 23 H 1.085096 4.259979 4.780216 4.105344 2.493698 16 17 18 19 20 16 H 0.000000 17 O 2.838073 0.000000 18 O 4.468211 4.481659 0.000000 19 H 2.657810 4.467887 2.837162 0.000000 20 H 5.459068 4.471738 3.048406 4.840325 0.000000 21 H 6.509678 5.616025 4.627801 6.027787 1.739447 22 H 4.660889 2.911765 4.264902 5.240159 2.285947 23 H 5.977897 4.494610 5.523222 6.466005 2.819843 21 22 23 21 H 0.000000 22 H 2.914990 0.000000 23 H 2.288781 1.736429 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0680366 0.6922881 0.5855133 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.9136088321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000568 0.000051 0.000122 Rot= 1.000000 0.000013 -0.000073 0.000019 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649026361 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-04 3.52D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.08D-06 4.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.11D-08 3.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-10 2.09D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.57D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.59D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369493 0.000020083 0.000055350 2 6 -0.000449007 -0.000055225 -0.000065399 3 6 -0.000010913 0.000003492 0.000161026 4 6 0.000120302 -0.000000257 0.000274120 5 6 -0.000413067 0.000006811 -0.000198178 6 6 0.000082422 -0.000019030 -0.000121186 7 8 0.000527013 -0.000036082 -0.000090573 8 6 0.000157887 0.000013918 -0.000054455 9 6 -0.000361422 0.000043041 -0.000155307 10 6 0.000337723 0.000081933 0.000375914 11 6 -0.000309601 0.000024174 0.000142744 12 1 -0.000056617 -0.000027489 -0.000005824 13 1 -0.000087644 -0.000032937 0.000020512 14 1 0.000012188 0.000005804 0.000026753 15 1 0.000035448 0.000026445 0.000032422 16 1 -0.000070413 0.000023447 0.000009181 17 8 0.000297452 0.000000958 -0.000148846 18 8 0.000448919 -0.000042700 -0.000007270 19 1 -0.000059869 -0.000008801 0.000007435 20 1 0.000248700 -0.000046915 0.000045659 21 1 -0.000035238 -0.000100949 -0.000178366 22 1 0.000090020 0.000087524 -0.000055298 23 1 -0.000134792 0.000032754 -0.000070418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527013 RMS 0.000171948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 7 Maximum DWI gradient std dev = 0.138907150 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28000 NET REACTION COORDINATE UP TO THIS POINT = 15.42782 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860981 1.425904 0.501698 2 6 0 2.297185 0.733217 -0.534008 3 6 0 2.353601 -0.739331 -0.504989 4 6 0 1.921474 -1.424547 0.537441 5 6 0 -1.242101 -0.655124 -1.785744 6 6 0 -1.540868 -1.142332 -0.403759 7 8 0 -1.705307 -0.003542 0.379667 8 6 0 -1.529610 1.139752 -0.393639 9 6 0 -1.234610 0.660527 -1.779838 10 6 0 1.412887 0.785318 1.801662 11 6 0 1.327536 -0.775211 1.773093 12 1 0 1.829362 2.499160 0.468342 13 1 0 2.630526 1.230523 -1.424907 14 1 0 2.762337 -1.242431 -1.360356 15 1 0 1.962878 -2.497993 0.541132 16 1 0 -1.062944 -1.323742 -2.594522 17 8 0 -1.636511 -2.243011 0.028709 18 8 0 -1.619351 2.238623 0.044635 19 1 0 -1.048274 1.333990 -2.582934 20 1 0 0.443072 1.190300 2.069979 21 1 0 2.104621 1.097506 2.579244 22 1 0 0.290384 -1.082171 1.852128 23 1 0 1.831941 -1.176615 2.645867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320143 0.000000 3 C 2.438102 1.473914 0.000000 4 C 2.851317 2.438259 1.320195 0.000000 5 C 4.380889 4.002609 3.817919 3.999676 0.000000 6 C 4.357552 4.273791 3.916573 3.599071 1.495499 7 O 3.844036 4.171038 4.218856 3.898421 2.308273 8 C 3.518468 3.850887 4.315401 4.399150 2.289585 9 C 3.920955 3.745791 4.057105 4.436010 1.315685 10 C 1.516920 2.498010 2.920640 2.596231 4.689704 11 C 2.597291 2.922036 2.498752 1.516983 4.391217 12 H 1.074240 2.083775 3.421992 3.925396 4.946140 13 H 2.083790 1.073373 2.191634 3.376826 4.322396 14 H 3.376344 2.191438 1.073232 2.083711 4.069572 15 H 3.925418 3.421755 2.083249 1.074251 4.368343 16 H 5.069168 4.446039 4.047279 4.327367 1.064551 17 O 5.090885 4.964731 4.297312 3.686184 2.443192 18 O 3.603072 4.235603 4.995463 5.118507 3.444761 19 H 4.241128 3.968768 4.493247 5.115239 2.151663 20 H 2.127318 3.229150 3.742200 3.372205 4.594780 21 H 2.117405 3.140403 3.598397 3.250116 5.772815 22 H 3.252827 3.607843 3.151255 2.122753 3.970516 23 H 3.372153 3.738384 3.223545 2.124840 5.418567 6 7 8 9 10 6 C 0.000000 7 O 1.391991 0.000000 8 C 2.282134 1.391400 0.000000 9 C 2.288599 2.307814 1.496071 0.000000 10 C 4.159854 3.516747 3.688260 4.455554 0.000000 11 C 3.619558 3.425675 4.065107 4.609692 1.563122 12 H 5.037804 4.331890 3.724741 4.221707 2.210985 13 H 4.906496 4.855806 4.287013 3.923028 3.477298 14 H 4.409384 4.952007 5.003014 4.446662 3.991383 15 H 3.873870 4.438912 5.128788 5.058368 3.559713 16 H 2.249614 3.316830 3.336236 2.151860 5.468484 17 O 1.186453 2.267847 3.410703 3.444256 4.648975 18 O 3.411462 2.268686 1.186446 2.442768 3.793905 19 H 3.335209 3.316276 2.249983 1.064536 5.057968 20 H 3.936568 2.982943 3.156493 4.232774 1.084687 21 H 5.215820 4.534976 4.695472 5.508450 1.086550 22 H 2.906222 2.704508 3.645928 4.307410 2.179467 23 H 4.547223 4.361638 5.089615 5.689085 2.176572 11 12 13 14 15 11 C 0.000000 12 H 3.560297 0.000000 13 H 3.993489 2.415719 0.000000 14 H 3.477852 4.267796 2.477305 0.000000 15 H 2.211191 4.999467 4.267657 2.414794 0.000000 16 H 5.009126 5.688686 4.640473 4.020268 4.512959 17 O 3.739370 5.890140 5.690874 4.720226 3.644612 18 O 4.555755 3.484398 4.608392 5.769829 5.959397 19 H 5.391491 4.353010 3.858147 4.759559 5.788862 20 H 2.175695 2.490012 4.123203 4.802538 4.272083 21 H 2.181929 2.548786 4.040730 4.629076 4.135409 22 H 1.084507 4.136334 4.643681 4.056635 2.553527 23 H 1.085027 4.272347 4.796170 4.113367 2.488592 16 17 18 19 20 16 H 0.000000 17 O 2.838199 0.000000 18 O 4.468242 4.481695 0.000000 19 H 2.657798 4.467845 2.837008 0.000000 20 H 5.508726 4.503230 3.074832 4.888186 0.000000 21 H 6.531751 5.626754 4.646974 6.053492 1.740318 22 H 4.654304 2.895744 4.235775 5.224904 2.287990 23 H 5.988630 4.474023 5.508328 6.476044 2.804085 21 22 23 21 H 0.000000 22 H 2.927653 0.000000 23 H 2.291380 1.736474 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0686934 0.6929718 0.5859098 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.0813177067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000457 0.000057 0.000116 Rot= 1.000000 0.000015 -0.000073 0.000021 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649153698 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-04 3.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.08D-06 4.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.10D-08 3.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.89D-10 2.12D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-12 1.55D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.51D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 462 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434858 0.000024246 0.000054014 2 6 -0.000511626 -0.000077538 -0.000097686 3 6 0.000045036 0.000009922 0.000185266 4 6 0.000180866 -0.000003393 0.000327865 5 6 -0.000400681 0.000020057 -0.000200790 6 6 0.000060123 -0.000017244 -0.000132723 7 8 0.000474914 -0.000041557 -0.000090109 8 6 0.000152054 0.000011386 -0.000049662 9 6 -0.000337532 0.000045150 -0.000148172 10 6 0.000441320 0.000100390 0.000442837 11 6 -0.000368357 0.000031930 0.000151742 12 1 -0.000069291 -0.000039127 -0.000008644 13 1 -0.000104395 -0.000043286 0.000025428 14 1 0.000020379 0.000010529 0.000035948 15 1 0.000047157 0.000036417 0.000039790 16 1 -0.000066069 0.000020139 0.000001134 17 8 0.000255896 -0.000006627 -0.000174125 18 8 0.000440921 -0.000040713 0.000004356 19 1 -0.000053810 -0.000003670 0.000001355 20 1 0.000328339 -0.000068584 0.000043428 21 1 -0.000060163 -0.000131937 -0.000236305 22 1 0.000131330 0.000114391 -0.000070280 23 1 -0.000171556 0.000049119 -0.000104668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511626 RMS 0.000187463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000307 at pt 9 Maximum DWI gradient std dev = 0.160304322 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28011 NET REACTION COORDINATE UP TO THIS POINT = 15.70793 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850304 1.425537 0.500646 2 6 0 2.283515 0.731980 -0.535870 3 6 0 2.355099 -0.739846 -0.499601 4 6 0 1.927223 -1.424251 0.545263 5 6 0 -1.251690 -0.654242 -1.790946 6 6 0 -1.539729 -1.142499 -0.407122 7 8 0 -1.697238 -0.004259 0.378641 8 6 0 -1.526005 1.139631 -0.394666 9 6 0 -1.242526 0.661397 -1.783677 10 6 0 1.426481 0.785145 1.808894 11 6 0 1.319748 -0.773176 1.773498 12 1 0 1.808292 2.498263 0.462948 13 1 0 2.603563 1.227943 -1.432411 14 1 0 2.770656 -1.242897 -1.351706 15 1 0 1.978105 -2.497236 0.553906 16 1 0 -1.079973 -1.322221 -2.601864 17 8 0 -1.632289 -2.243405 0.025388 18 8 0 -1.611469 2.238256 0.045006 19 1 0 -1.062040 1.335458 -2.587613 20 1 0 0.469038 1.200502 2.104387 21 1 0 2.142945 1.084099 2.569491 22 1 0 0.277263 -1.066129 1.832061 23 1 0 1.802276 -1.183692 2.654251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320250 0.000000 3 C 2.438072 1.474012 0.000000 4 C 2.851175 2.438262 1.320313 0.000000 5 C 4.381694 3.999313 3.831948 4.019487 0.000000 6 C 4.348698 4.259982 3.916678 3.606408 1.495437 7 O 3.826781 4.150274 4.211155 3.896262 2.308268 8 C 3.504681 3.833871 4.313515 4.402470 2.289722 9 C 3.920158 3.740986 4.068813 4.452101 1.315691 10 C 1.516984 2.497049 2.918403 2.594019 4.712037 11 C 2.595377 2.920192 2.498007 1.517065 4.396783 12 H 1.074210 2.084041 3.422111 3.925179 4.937795 13 H 2.084024 1.073404 2.191818 3.376798 4.305130 14 H 3.376211 2.191583 1.073234 2.083929 4.088852 15 H 3.925216 3.421802 2.083368 1.074226 4.396196 16 H 5.075654 4.449845 4.069200 4.354084 1.064552 17 O 5.080891 4.949894 4.293665 3.689364 2.443229 18 O 3.584967 4.216300 4.989925 5.117280 3.444809 19 H 4.245845 3.970715 4.510379 5.134841 2.151639 20 H 2.128502 3.237715 3.755387 3.383267 4.644847 21 H 2.117153 3.128420 3.576466 3.230457 5.792995 22 H 3.233499 3.586828 3.140144 2.122844 3.953926 23 H 3.383548 3.752101 3.232552 2.126337 5.419114 6 7 8 9 10 6 C 0.000000 7 O 1.392057 0.000000 8 C 2.282205 1.391333 0.000000 9 C 2.288509 2.307701 1.496135 0.000000 10 C 4.174319 3.525110 3.701151 4.477219 0.000000 11 C 3.614984 3.411607 4.056856 4.612672 1.562373 12 H 5.022092 4.307953 3.701205 4.210569 2.211815 13 H 4.882323 4.826502 4.258878 3.903430 3.476730 14 H 4.413812 4.948777 5.005363 4.463022 3.988628 15 H 3.890250 4.444525 5.138617 5.080722 3.557149 16 H 2.249571 3.316844 3.336373 2.151881 5.493459 17 O 1.186435 2.267771 3.410671 3.444200 4.659301 18 O 3.411608 2.268819 1.186420 2.442680 3.801575 19 H 3.335115 3.316169 2.250028 1.064540 5.081816 20 H 3.979004 3.020330 3.198307 4.282188 1.084682 21 H 5.232595 4.553169 4.717044 5.530838 1.086830 22 H 2.884655 2.671825 3.616001 4.285752 2.179095 23 H 4.532405 4.337748 5.076532 5.689497 2.175355 11 12 13 14 15 11 C 0.000000 12 H 3.557883 0.000000 13 H 3.991305 2.416310 0.000000 14 H 3.477452 4.267949 2.477799 0.000000 15 H 2.212063 4.999212 4.267742 2.415132 0.000000 16 H 5.020349 5.686057 4.630269 4.049262 4.548779 17 O 3.732557 5.874732 5.667264 4.720522 3.657692 18 O 4.544055 3.455003 4.579300 5.768210 5.963968 19 H 5.398012 4.347050 3.844827 4.781730 5.813878 20 H 2.174534 2.484373 4.131089 4.817907 4.284220 21 H 2.181910 2.559175 4.030891 4.602686 4.112872 22 H 1.084447 4.113807 4.618573 4.047793 2.564101 23 H 1.084934 4.284698 4.812365 4.121766 2.483498 16 17 18 19 20 16 H 0.000000 17 O 2.838326 0.000000 18 O 4.468267 4.481753 0.000000 19 H 2.657777 4.467798 2.836829 0.000000 20 H 5.559889 4.538536 3.105880 4.937335 0.000000 21 H 6.551373 5.638895 4.669125 6.077074 1.741217 22 H 4.644068 2.880353 4.204739 5.205273 2.290972 23 H 5.996106 4.453105 5.492863 6.482866 2.786441 21 22 23 21 H 0.000000 22 H 2.940757 0.000000 23 H 2.294802 1.736514 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0695042 0.6933782 0.5861052 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.2160205933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000339 0.000060 0.000112 Rot= 1.000000 0.000017 -0.000074 0.000023 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649295891 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-04 3.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.09D-06 4.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-08 3.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 2.10D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-12 1.51D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.41D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 462 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491495 0.000025189 0.000055913 2 6 -0.000576949 -0.000099103 -0.000124426 3 6 0.000096870 0.000015288 0.000212458 4 6 0.000243814 -0.000003754 0.000381105 5 6 -0.000390160 0.000032427 -0.000206106 6 6 0.000033525 -0.000016034 -0.000147525 7 8 0.000413724 -0.000046540 -0.000096615 8 6 0.000140900 0.000009030 -0.000048424 9 6 -0.000316405 0.000048413 -0.000144064 10 6 0.000561802 0.000112888 0.000503675 11 6 -0.000404992 0.000047250 0.000158915 12 1 -0.000081472 -0.000049652 -0.000010603 13 1 -0.000121137 -0.000052938 0.000029696 14 1 0.000028003 0.000014687 0.000044396 15 1 0.000058671 0.000044928 0.000047501 16 1 -0.000062154 0.000017417 -0.000005982 17 8 0.000208242 -0.000013480 -0.000204558 18 8 0.000426213 -0.000039279 0.000011626 19 1 -0.000048441 0.000000427 -0.000003256 20 1 0.000396850 -0.000086895 0.000039773 21 1 -0.000080242 -0.000157312 -0.000283607 22 1 0.000162166 0.000135961 -0.000080791 23 1 -0.000197329 0.000061082 -0.000129100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576949 RMS 0.000204515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000427 at pt 11 Maximum DWI gradient std dev = 0.166425319 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28025 NET REACTION COORDINATE UP TO THIS POINT = 15.98818 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839600 1.425035 0.499461 2 6 0 2.269713 0.730529 -0.537887 3 6 0 2.357446 -0.740325 -0.494015 4 6 0 1.933858 -1.423872 0.553343 5 6 0 -1.260123 -0.653276 -1.795696 6 6 0 -1.539317 -1.142661 -0.410525 7 8 0 -1.690999 -0.005004 0.377364 8 6 0 -1.523049 1.139521 -0.395622 9 6 0 -1.249241 0.662346 -1.787000 10 6 0 1.441635 0.784708 1.815929 11 6 0 1.312429 -0.770769 1.773614 12 1 0 1.786354 2.497051 0.457286 13 1 0 2.575584 1.224860 -1.440296 14 1 0 2.780346 -1.243156 -1.342631 15 1 0 1.994775 -2.496243 0.567290 16 1 0 -1.094746 -1.320567 -2.608498 17 8 0 -1.629302 -2.243820 0.021831 18 8 0 -1.604662 2.237883 0.045366 19 1 0 -1.073464 1.337042 -2.591453 20 1 0 0.498186 1.210580 2.139933 21 1 0 2.183523 1.069239 2.557836 22 1 0 0.264958 -1.048637 1.811060 23 1 0 1.771994 -1.190303 2.662222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320389 0.000000 3 C 2.438020 1.474121 0.000000 4 C 2.850975 2.438242 1.320463 0.000000 5 C 4.381256 3.994589 3.845616 4.038975 0.000000 6 C 4.340301 4.246619 3.918369 3.615393 1.495375 7 O 3.811174 4.131094 4.205938 3.896632 2.308268 8 C 3.491432 3.817402 4.312974 4.407008 2.289859 9 C 3.917976 3.734698 4.080133 4.467844 1.315695 10 C 1.517063 2.495817 2.915523 2.591183 4.734040 11 C 2.592861 2.917761 2.497024 1.517161 4.401341 12 H 1.074166 2.084372 3.422239 3.924872 4.927628 13 H 2.084323 1.073435 2.192027 3.376713 4.285598 14 H 3.376026 2.191755 1.073235 2.084207 4.108360 15 H 3.924933 3.421851 2.083542 1.074190 4.424318 16 H 5.080170 4.451294 4.089665 4.379539 1.064554 17 O 5.071677 4.935824 4.291942 3.694717 2.443262 18 O 3.567893 4.197986 4.985875 5.117383 3.444853 19 H 4.248227 3.970116 4.526129 5.153287 2.151612 20 H 2.129913 3.246456 3.768363 3.393929 4.696252 21 H 2.117022 3.115390 3.552261 3.208726 5.811970 22 H 3.212295 3.563990 3.128408 2.123176 3.935845 23 H 3.394421 3.765371 3.241460 2.127939 5.418041 6 7 8 9 10 6 C 0.000000 7 O 1.392135 0.000000 8 C 2.282288 1.391278 0.000000 9 C 2.288423 2.307592 1.496195 0.000000 10 C 4.190218 3.536455 3.715670 4.498543 0.000000 11 C 3.611263 3.399484 4.049040 4.614536 1.561408 12 H 5.006066 4.284700 3.677294 4.197356 2.212885 13 H 4.857777 4.797936 4.230534 3.881483 3.476000 14 H 4.420228 4.948165 5.009310 4.479506 3.985082 15 H 3.908723 4.452783 5.149860 5.103234 3.553829 16 H 2.249529 3.316866 3.336510 2.151900 5.517334 17 O 1.186415 2.267710 3.410653 3.444142 4.671342 18 O 3.411771 2.268969 1.186394 2.442582 3.811370 19 H 3.335025 3.316069 2.250069 1.064545 5.104490 20 H 4.024177 3.062160 3.243374 4.332997 1.084639 21 H 5.250068 4.573880 4.739887 5.552209 1.087097 22 H 2.863510 2.640156 3.585310 4.262194 2.178474 23 H 4.517613 4.314839 5.063181 5.688211 2.173941 11 12 13 14 15 11 C 0.000000 12 H 3.554712 0.000000 13 H 3.988397 2.417059 0.000000 14 H 3.476911 4.268123 2.478420 0.000000 15 H 2.213159 4.998852 4.267827 2.415604 0.000000 16 H 5.029879 5.681020 4.616841 4.077347 4.583992 17 O 3.727252 5.859368 5.643636 4.723144 3.673578 18 O 4.533017 3.425761 4.550589 5.768229 5.969949 19 H 5.402699 4.338086 3.827962 4.803002 5.838306 20 H 2.173229 2.479050 4.139303 4.832942 4.295756 21 H 2.181614 2.570740 4.020322 4.573511 4.087855 22 H 1.084347 4.088919 4.591198 4.038661 2.575809 23 H 1.084820 4.296339 4.827983 4.130183 2.478679 16 17 18 19 20 16 H 0.000000 17 O 2.838446 0.000000 18 O 4.468286 4.481833 0.000000 19 H 2.657749 4.467749 2.836635 0.000000 20 H 5.611750 4.576619 3.140785 4.987192 0.000000 21 H 6.568808 5.652019 4.693462 6.098759 1.742120 22 H 4.631980 2.866710 4.173053 5.183142 2.294910 23 H 6.001305 4.432875 5.477426 6.487311 2.767601 21 22 23 21 H 0.000000 22 H 2.953636 0.000000 23 H 2.299083 1.736578 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0704624 0.6934863 0.5860888 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.3129350699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000228 0.000062 0.000111 Rot= 1.000000 0.000019 -0.000078 0.000024 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649453732 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.44D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-04 3.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.09D-06 4.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-08 3.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-10 2.06D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-12 1.48D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.31D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 462 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532939 0.000022888 0.000061897 2 6 -0.000639623 -0.000118316 -0.000143080 3 6 0.000139270 0.000019174 0.000240051 4 6 0.000303753 -0.000000664 0.000428751 5 6 -0.000380717 0.000042963 -0.000213116 6 6 0.000004011 -0.000015312 -0.000164559 7 8 0.000345473 -0.000051287 -0.000110084 8 6 0.000124529 0.000006831 -0.000050922 9 6 -0.000298284 0.000052446 -0.000142632 10 6 0.000691223 0.000118725 0.000552425 11 6 -0.000414186 0.000069778 0.000165130 12 1 -0.000091989 -0.000058101 -0.000011225 13 1 -0.000136743 -0.000061456 0.000033674 14 1 0.000034436 0.000017704 0.000050914 15 1 0.000068969 0.000051357 0.000054790 16 1 -0.000058644 0.000015541 -0.000011503 17 8 0.000155973 -0.000019723 -0.000238553 18 8 0.000404321 -0.000038905 0.000013605 19 1 -0.000043806 0.000003392 -0.000006239 20 1 0.000448912 -0.000100309 0.000034754 21 1 -0.000093927 -0.000174906 -0.000316802 22 1 0.000179923 0.000150603 -0.000086058 23 1 -0.000209936 0.000067576 -0.000141217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691223 RMS 0.000220549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 9 Maximum DWI gradient std dev = 0.163113400 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28036 NET REACTION COORDINATE UP TO THIS POINT = 16.26854 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829109 1.424406 0.498370 2 6 0 2.255836 0.728883 -0.539912 3 6 0 2.360302 -0.740745 -0.488291 4 6 0 1.941108 -1.423395 0.561641 5 6 0 -1.267673 -0.652250 -1.800156 6 6 0 -1.539549 -1.142826 -0.414013 7 8 0 -1.686330 -0.005774 0.375831 8 6 0 -1.520710 1.139414 -0.396596 9 6 0 -1.255069 0.663349 -1.789993 10 6 0 1.458129 0.784032 1.822782 11 6 0 1.305928 -0.768003 1.773713 12 1 0 1.764048 2.495529 0.451726 13 1 0 2.546796 1.221292 -1.448317 14 1 0 2.790734 -1.243179 -1.333346 15 1 0 2.012372 -2.494995 0.581126 16 1 0 -1.107731 -1.318818 -2.614642 17 8 0 -1.627375 -2.244261 0.018022 18 8 0 -1.598803 2.237497 0.045652 19 1 0 -1.083094 1.338707 -2.594721 20 1 0 0.530072 1.220260 2.175901 21 1 0 2.225450 1.053301 2.544609 22 1 0 0.253984 -1.030059 1.790146 23 1 0 1.742225 -1.196202 2.669730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320559 0.000000 3 C 2.437938 1.474240 0.000000 4 C 2.850705 2.438191 1.320641 0.000000 5 C 4.380157 3.988841 3.858888 4.058205 0.000000 6 C 4.332549 4.233686 3.921227 3.625686 1.495317 7 O 3.797202 4.113268 4.202632 3.899036 2.308273 8 C 3.479004 3.801496 4.313427 4.412527 2.289993 9 C 3.915095 3.727392 4.091065 4.483328 1.315698 10 C 1.517160 2.494334 2.912030 2.587756 4.755900 11 C 2.589764 2.914765 2.495819 1.517271 4.405605 12 H 1.074111 2.084764 3.422371 3.924462 4.916382 13 H 2.084687 1.073464 2.192263 3.376560 4.264285 14 H 3.375783 2.191959 1.073233 2.084542 4.127683 15 H 3.924556 3.421898 2.083771 1.074144 4.452517 16 H 5.083419 4.450974 4.108867 4.403991 1.064557 17 O 5.063313 4.922419 4.291676 3.701812 2.443288 18 O 3.551993 4.180556 4.982924 5.118530 3.444893 19 H 4.249174 3.967692 4.540720 5.170844 2.151584 20 H 2.131498 3.255050 3.780635 3.403788 4.748390 21 H 2.117050 3.101683 3.526367 3.185441 5.829905 22 H 3.189686 3.539838 3.116336 2.123752 3.917709 23 H 3.404400 3.777770 3.250009 2.129603 5.416202 6 7 8 9 10 6 C 0.000000 7 O 1.392223 0.000000 8 C 2.282384 1.391233 0.000000 9 C 2.288344 2.307489 1.496249 0.000000 10 C 4.207388 3.550364 3.731677 4.519752 0.000000 11 C 3.608792 3.389494 4.042074 4.616003 1.560252 12 H 4.990079 4.262322 3.653537 4.182972 2.214183 13 H 4.832914 4.769965 4.202074 3.857749 3.475123 14 H 4.427933 4.949399 5.014259 4.495764 3.980774 15 H 3.928716 4.463044 5.162125 5.125769 3.549777 16 H 2.249491 3.316895 3.336643 2.151915 5.540429 17 O 1.186393 2.267670 3.410651 3.444086 4.684875 18 O 3.411947 2.269129 1.186367 2.442476 3.823034 19 H 3.334943 3.315977 2.250106 1.064552 5.126384 20 H 4.071260 3.107386 3.290894 4.384655 1.084564 21 H 5.267982 4.596440 4.763592 5.572688 1.087346 22 H 2.843905 2.610414 3.554995 4.238191 2.177603 23 H 4.503594 4.293492 5.050168 5.686021 2.172408 11 12 13 14 15 11 C 0.000000 12 H 3.550799 0.000000 13 H 3.984787 2.417961 0.000000 14 H 3.476242 4.268314 2.479182 0.000000 15 H 2.214459 4.998374 4.267908 2.416214 0.000000 16 H 5.038532 5.674414 4.600875 4.104323 4.618589 17 O 3.723715 5.844268 5.619957 4.727372 3.691573 18 O 4.522907 3.397094 4.522235 5.769296 5.976939 19 H 5.406373 4.327273 3.808429 4.823251 5.862183 20 H 2.171842 2.474225 4.147546 4.847055 4.306233 21 H 2.181043 2.583229 4.009356 4.542235 4.060920 22 H 1.084218 4.062195 4.562149 4.029481 2.588377 23 H 1.084691 4.306843 4.842512 4.138381 2.474290 16 17 18 19 20 16 H 0.000000 17 O 2.838555 0.000000 18 O 4.468299 4.481934 0.000000 19 H 2.657715 4.467699 2.836432 0.000000 20 H 5.663799 4.616701 3.178812 5.037377 0.000000 21 H 6.584445 5.665847 4.719324 6.118875 1.743023 22 H 4.619503 2.855560 4.141618 5.160027 2.299775 23 H 6.005154 4.414089 5.462467 6.490195 2.748176 21 22 23 21 H 0.000000 22 H 2.965852 0.000000 23 H 2.304219 1.736701 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0715617 0.6932941 0.5858604 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.3700593303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000129 0.000064 0.000113 Rot= 1.000000 0.000021 -0.000083 0.000024 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649625947 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.09D-06 4.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-08 2.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.02D-06. 51 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-12 1.46D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.22D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 460 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554730 0.000018289 0.000073160 2 6 -0.000694203 -0.000134494 -0.000152644 3 6 0.000168697 0.000021848 0.000264917 4 6 0.000355733 0.000005505 0.000467750 5 6 -0.000371667 0.000051406 -0.000221061 6 6 -0.000026896 -0.000015215 -0.000182574 7 8 0.000273056 -0.000055952 -0.000128555 8 6 0.000103564 0.000004670 -0.000056769 9 6 -0.000283206 0.000056419 -0.000143569 10 6 0.000819364 0.000119604 0.000587084 11 6 -0.000395054 0.000096995 0.000173717 12 1 -0.000099820 -0.000064424 -0.000010198 13 1 -0.000150287 -0.000068878 0.000038070 14 1 0.000039029 0.000019547 0.000055025 15 1 0.000077240 0.000055934 0.000061020 16 1 -0.000055394 0.000014361 -0.000015550 17 8 0.000100667 -0.000025619 -0.000274185 18 8 0.000375367 -0.000039742 0.000010452 19 1 -0.000039819 0.000005452 -0.000008051 20 1 0.000484608 -0.000109303 0.000027861 21 1 -0.000102782 -0.000184786 -0.000336780 22 1 0.000187150 0.000158738 -0.000086222 23 1 -0.000210615 0.000069645 -0.000142897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819364 RMS 0.000234081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000573 at pt 11 Maximum DWI gradient std dev = 0.159496475 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28042 NET REACTION COORDINATE UP TO THIS POINT = 16.54896 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.819015 1.423665 0.497539 2 6 0 2.241900 0.727058 -0.541835 3 6 0 2.363385 -0.741099 -0.482478 4 6 0 1.948774 -1.422809 0.570133 5 6 0 -1.274582 -0.651181 -1.804461 6 6 0 -1.540349 -1.143002 -0.417630 7 8 0 -1.682977 -0.006575 0.374036 8 6 0 -1.518944 1.139299 -0.397653 9 6 0 -1.260283 0.664389 -1.792807 10 6 0 1.475799 0.783166 1.829486 11 6 0 1.300486 -0.764894 1.774027 12 1 0 1.741759 2.493712 0.446542 13 1 0 2.517312 1.217260 -1.456295 14 1 0 2.801281 -1.242969 -1.324022 15 1 0 2.030524 -2.493486 0.595307 16 1 0 -1.119350 -1.316996 -2.620480 17 8 0 -1.626360 -2.244738 0.013936 18 8 0 -1.593764 2.237087 0.045821 19 1 0 -1.091406 1.340435 -2.597624 20 1 0 0.564323 1.229411 2.211763 21 1 0 2.268072 1.036633 2.530109 22 1 0 0.244651 -1.010686 1.770073 23 1 0 1.713786 -1.201257 2.676818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320754 0.000000 3 C 2.437821 1.474370 0.000000 4 C 2.850355 2.438099 1.320841 0.000000 5 C 4.378874 3.982388 3.871761 4.077271 0.000000 6 C 4.325580 4.221133 3.924904 3.637025 1.495267 7 O 3.784810 4.096547 4.200736 3.903049 2.308280 8 C 3.467594 3.786117 4.314577 4.418832 2.290118 9 C 3.912066 3.719427 4.101625 4.498658 1.315699 10 C 1.517273 2.492634 2.907984 2.583796 4.777815 11 C 2.586133 2.911254 2.494421 1.517396 4.410157 12 H 1.074044 2.085209 3.422499 3.923936 4.904660 13 H 2.085111 1.073492 2.192529 3.376331 4.241551 14 H 3.375480 2.192197 1.073230 2.084930 4.146528 15 H 3.924075 3.421941 2.084054 1.074088 4.480704 16 H 5.085986 4.449373 4.127003 4.427707 1.064562 17 O 5.055854 4.909571 4.292484 3.710324 2.443305 18 O 3.537339 4.163874 4.980735 5.120481 3.444926 19 H 4.249413 3.964017 4.554361 5.187764 2.151556 20 H 2.133202 3.263269 3.791895 3.412612 4.800860 21 H 2.117259 3.087615 3.499299 3.161062 5.847018 22 H 3.166075 3.514780 3.104142 2.124556 3.900591 23 H 3.413290 3.789068 3.258048 2.131297 5.414314 6 7 8 9 10 6 C 0.000000 7 O 1.392316 0.000000 8 C 2.282489 1.391200 0.000000 9 C 2.288277 2.307395 1.496295 0.000000 10 C 4.225731 3.566495 3.749062 4.541063 0.000000 11 C 3.607862 3.381726 4.036252 4.617649 1.558942 12 H 4.974407 4.240932 3.630329 4.168137 2.215679 13 H 4.807731 4.742394 4.173507 3.832640 3.474124 14 H 4.436361 4.951832 5.019732 4.511549 3.975768 15 H 3.949808 4.474794 5.175116 5.148269 3.545048 16 H 2.249458 3.316927 3.336768 2.151927 5.563063 17 O 1.186368 2.267653 3.410666 3.444031 4.699767 18 O 3.412132 2.269296 1.186341 2.442364 3.836348 19 H 3.334874 3.315894 2.250137 1.064560 5.147853 20 H 4.119671 3.155195 3.340235 4.436779 1.084462 21 H 5.286213 4.620359 4.787882 5.592446 1.087573 22 H 2.826619 2.583197 3.525867 4.214832 2.176502 23 H 4.490924 4.274116 5.037968 5.683596 2.170840 11 12 13 14 15 11 C 0.000000 12 H 3.546189 0.000000 13 H 3.980525 2.419008 0.000000 14 H 3.475464 4.268520 2.480093 0.000000 15 H 2.215934 4.997766 4.267982 2.416958 0.000000 16 H 5.046990 5.666927 4.582913 4.130089 4.652647 17 O 3.722134 5.829604 5.596161 4.732618 3.711155 18 O 4.513897 3.369295 4.494145 5.770934 5.984624 19 H 5.409703 4.315533 3.786905 4.842422 5.885593 20 H 2.170438 2.469983 4.155593 4.859878 4.315395 21 H 2.180226 2.596408 3.998270 4.509459 4.032571 22 H 1.084074 4.034089 4.531907 4.020415 2.601560 23 H 1.084556 4.315983 4.855667 4.146216 2.470398 16 17 18 19 20 16 H 0.000000 17 O 2.838646 0.000000 18 O 4.468303 4.482057 0.000000 19 H 2.657676 4.467649 2.836220 0.000000 20 H 5.715725 4.658244 3.219325 5.087628 0.000000 21 H 6.598694 5.680239 4.746215 6.137754 1.743923 22 H 4.607741 2.847381 4.111064 5.137080 2.305497 23 H 6.008446 4.397314 5.448325 6.492229 2.728679 21 22 23 21 H 0.000000 22 H 2.977147 0.000000 23 H 2.310175 1.736912 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0727948 0.6928044 0.5854214 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.3857941690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= -0.000042 0.000066 0.000120 Rot= 1.000000 0.000023 -0.000089 0.000023 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649809646 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 4.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.08D-06 4.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-08 2.95D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-10 1.98D-06. 52 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-12 1.45D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.14D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 461 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554145 0.000012581 0.000089946 2 6 -0.000735761 -0.000147139 -0.000153015 3 6 0.000183058 0.000023454 0.000284161 4 6 0.000396001 0.000013938 0.000495961 5 6 -0.000362537 0.000057642 -0.000229244 6 6 -0.000057592 -0.000015635 -0.000200281 7 8 0.000200157 -0.000060649 -0.000149568 8 6 0.000079066 0.000002259 -0.000065157 9 6 -0.000271107 0.000059641 -0.000146465 10 6 0.000935807 0.000118077 0.000607309 11 6 -0.000349439 0.000125766 0.000187567 12 1 -0.000104163 -0.000068746 -0.000007452 13 1 -0.000160925 -0.000075251 0.000043453 14 1 0.000041268 0.000020317 0.000056612 15 1 0.000082914 0.000059015 0.000065687 16 1 -0.000052289 0.000013619 -0.000018456 17 8 0.000043976 -0.000031494 -0.000309467 18 8 0.000339932 -0.000041749 0.000002988 19 1 -0.000036419 0.000006836 -0.000009162 20 1 0.000505409 -0.000114756 0.000018655 21 1 -0.000108947 -0.000187622 -0.000345426 22 1 0.000187218 0.000161204 -0.000081736 23 1 -0.000201483 0.000068691 -0.000136911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935807 RMS 0.000244183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000612 at pt 11 Maximum DWI gradient std dev = 0.153793091 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 16.82940 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809474 1.422830 0.497093 2 6 0 2.227912 0.725067 -0.543577 3 6 0 2.366468 -0.741389 -0.476618 4 6 0 1.956711 -1.422106 0.578806 5 6 0 -1.281055 -0.650081 -1.808725 6 6 0 -1.541661 -1.143200 -0.421419 7 8 0 -1.680724 -0.007417 0.371974 8 6 0 -1.517712 1.139162 -0.398843 9 6 0 -1.265103 0.665455 -1.795556 10 6 0 1.494521 0.782178 1.836078 11 6 0 1.296282 -0.761459 1.774753 12 1 0 1.719821 2.491628 0.441945 13 1 0 2.487209 1.212784 -1.464088 14 1 0 2.811546 -1.242549 -1.314804 15 1 0 2.048953 -2.491716 0.609754 16 1 0 -1.129958 -1.315114 -2.626163 17 8 0 -1.626152 -2.245262 0.009536 18 8 0 -1.589440 2.236639 0.045844 19 1 0 -1.098791 1.342214 -2.600320 20 1 0 0.600607 1.237995 2.247111 21 1 0 2.310908 1.019569 2.514619 22 1 0 0.237143 -0.990772 1.751420 23 1 0 1.687303 -1.205405 2.683587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320969 0.000000 3 C 2.437663 1.474508 0.000000 4 C 2.849915 2.437959 1.321059 0.000000 5 C 4.377800 3.975486 3.884234 4.096273 0.000000 6 C 4.319523 4.208922 3.929118 3.649225 1.495225 7 O 3.773956 4.080711 4.199831 3.908331 2.308289 8 C 3.457359 3.771223 4.316176 4.425778 2.290233 9 C 3.909332 3.711086 4.111826 4.513933 1.315699 10 C 1.517403 2.490760 2.903466 2.579384 4.799977 11 C 2.582034 2.907292 2.492864 1.517534 4.415471 12 H 1.073968 2.085701 3.422618 3.923285 4.892965 13 H 2.085588 1.073519 2.192822 3.376017 4.217685 14 H 3.375110 2.192471 1.073225 2.085364 4.164656 15 H 3.923482 3.421972 2.084386 1.074026 4.508838 16 H 5.088352 4.446886 4.144236 4.450932 1.064568 17 O 5.049370 4.897203 4.294065 3.720022 2.443311 18 O 3.523993 4.147824 4.979039 5.123051 3.444950 19 H 4.249526 3.959547 4.567223 5.204267 2.151530 20 H 2.134967 3.270956 3.801963 3.420291 4.853379 21 H 2.117655 3.073464 3.471536 3.136018 5.863551 22 H 3.141820 3.489165 3.091985 2.125556 3.885309 23 H 3.421009 3.799154 3.265497 2.132989 5.412985 6 7 8 9 10 6 C 0.000000 7 O 1.392413 0.000000 8 C 2.282600 1.391178 0.000000 9 C 2.288225 2.307311 1.496334 0.000000 10 C 4.245206 3.584584 3.767739 4.562665 0.000000 11 C 3.608714 3.376231 4.031804 4.619944 1.557522 12 H 4.959298 4.220642 3.608005 4.153443 2.217337 13 H 4.782219 4.715048 4.144823 3.806479 3.473031 14 H 4.445044 4.954922 5.025337 4.526662 3.970155 15 H 3.971690 4.487624 5.188607 5.170707 3.539724 16 H 2.249433 3.316962 3.336882 2.151936 5.585528 17 O 1.186340 2.267662 3.410698 3.443979 4.715957 18 O 3.412320 2.269467 1.186316 2.442246 3.851132 19 H 3.334820 3.315822 2.250161 1.064569 5.169191 20 H 4.168987 3.204943 3.390887 4.489079 1.084342 21 H 5.304731 4.645294 4.812577 5.611671 1.087777 22 H 2.812224 2.558919 3.498537 4.192954 2.175206 23 H 4.480083 4.257034 5.026977 5.681509 2.169314 11 12 13 14 15 11 C 0.000000 12 H 3.540951 0.000000 13 H 3.975680 2.420183 0.000000 14 H 3.474599 4.268736 2.481157 0.000000 15 H 2.217549 4.997020 4.268046 2.417828 0.000000 16 H 5.055812 5.659135 4.563397 4.154562 4.686259 17 O 3.722672 5.815551 5.572198 4.738405 3.731943 18 O 4.506119 3.342622 4.466233 5.772763 5.992766 19 H 5.413231 4.303615 3.763930 4.860481 5.908628 20 H 2.169078 2.466345 4.163279 4.871200 4.323122 21 H 2.179204 2.610042 3.987295 4.475746 4.003280 22 H 1.083931 4.005017 4.500883 4.011568 2.615127 23 H 1.084420 4.323664 4.867309 4.153605 2.467016 16 17 18 19 20 16 H 0.000000 17 O 2.838713 0.000000 18 O 4.468299 4.482198 0.000000 19 H 2.657636 4.467599 2.836003 0.000000 20 H 5.767323 4.700880 3.261775 5.137742 0.000000 21 H 6.611955 5.695174 4.773764 6.155708 1.744821 22 H 4.597542 2.842494 4.081859 5.115191 2.311972 23 H 6.011859 4.383017 5.435293 6.494025 2.709543 21 22 23 21 H 0.000000 22 H 2.987381 0.000000 23 H 2.316883 1.737231 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0741527 0.6920185 0.5847707 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.3577950819 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.28D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000034 0.000070 0.000130 Rot= 1.000000 0.000025 -0.000096 0.000023 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650000836 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 4.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.08D-06 4.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-08 2.92D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-10 1.94D-06. 52 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-12 1.44D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.08D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 461 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530179 0.000006870 0.000111205 2 6 -0.000760249 -0.000155633 -0.000144592 3 6 0.000181488 0.000023761 0.000295608 4 6 0.000422146 0.000023725 0.000511753 5 6 -0.000353074 0.000061647 -0.000236910 6 6 -0.000086474 -0.000016519 -0.000216467 7 8 0.000130922 -0.000065455 -0.000170728 8 6 0.000052432 -0.000000610 -0.000075058 9 6 -0.000261846 0.000061619 -0.000150695 10 6 0.001031355 0.000116566 0.000613274 11 6 -0.000281082 0.000153171 0.000207872 12 1 -0.000104472 -0.000071056 -0.000003165 13 1 -0.000167867 -0.000080454 0.000050051 14 1 0.000040870 0.000020045 0.000055667 15 1 0.000085641 0.000060779 0.000068402 16 1 -0.000049286 0.000013100 -0.000020501 17 8 -0.000012281 -0.000037510 -0.000342500 18 8 0.000298980 -0.000044840 -0.000007643 19 1 -0.000033582 0.000007711 -0.000009887 20 1 0.000512466 -0.000117247 0.000007149 21 1 -0.000113871 -0.000184046 -0.000344215 22 1 0.000182503 0.000158644 -0.000073185 23 1 -0.000184540 0.000065731 -0.000125435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031355 RMS 0.000250182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000406 at pt 15 Maximum DWI gradient std dev = 0.147942431 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 17.10986 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800637 1.421928 0.497127 2 6 0 2.213891 0.722922 -0.545070 3 6 0 2.369351 -0.741630 -0.470756 4 6 0 1.964809 -1.421280 0.587647 5 6 0 -1.287262 -0.648958 -1.813039 6 6 0 -1.543440 -1.143431 -0.425422 7 8 0 -1.679384 -0.008318 0.369637 8 6 0 -1.516980 1.138990 -0.400206 9 6 0 -1.269713 0.666540 -1.798333 10 6 0 1.514198 0.781150 1.842600 11 6 0 1.293470 -0.757714 1.776072 12 1 0 1.698561 2.489320 0.438101 13 1 0 2.456583 1.207892 -1.471570 14 1 0 2.821130 -1.241966 -1.305835 15 1 0 2.067430 -2.489693 0.624392 16 1 0 -1.139853 -1.313180 -2.631817 17 8 0 -1.626685 -2.245850 0.004778 18 8 0 -1.585756 2.236135 0.045700 19 1 0 -1.105568 1.344040 -2.602931 20 1 0 0.638606 1.246033 2.281613 21 1 0 2.353588 1.002448 2.498421 22 1 0 0.231579 -0.970551 1.734662 23 1 0 1.663295 -1.208618 2.690175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321197 0.000000 3 C 2.437460 1.474653 0.000000 4 C 2.849382 2.437764 1.321286 0.000000 5 C 4.377277 3.968359 3.896298 4.115306 0.000000 6 C 4.314512 4.197038 3.933629 3.662147 1.495196 7 O 3.764625 4.065586 4.199555 3.914605 2.308301 8 C 3.448454 3.756793 4.318018 4.433248 2.290334 9 C 3.907274 3.702613 4.121673 4.529242 1.315698 10 C 1.517545 2.488761 2.898579 2.574618 4.822560 11 C 2.577549 2.902957 2.491187 1.517685 4.421959 12 H 1.073886 2.086230 3.422721 3.922506 4.881758 13 H 2.086107 1.073544 2.193142 3.375613 4.192955 14 H 3.374671 2.192781 1.073218 2.085837 4.181842 15 H 3.922773 3.421986 2.084761 1.073958 4.536886 16 H 5.090932 4.443852 4.160694 4.473876 1.064574 17 O 5.043960 4.885280 4.296175 3.730748 2.443303 18 O 3.512033 4.132329 4.977618 5.126100 3.444963 19 H 4.249995 3.954667 4.579438 5.220537 2.151507 20 H 2.136738 3.278004 3.810751 3.426791 4.905725 21 H 2.118230 3.059492 3.443554 3.110733 5.879763 22 H 3.117272 3.463320 3.079991 2.126707 3.872529 23 H 3.427549 3.807993 3.272320 2.134656 5.412758 6 7 8 9 10 6 C 0.000000 7 O 1.392509 0.000000 8 C 2.282714 1.391168 0.000000 9 C 2.288189 2.307240 1.496366 0.000000 10 C 4.265805 3.604420 3.787646 4.584723 0.000000 11 C 3.611567 3.373057 4.028933 4.623287 1.556037 12 H 4.945011 4.201594 3.586900 4.139422 2.219111 13 H 4.756400 4.687796 4.116038 3.779566 3.471876 14 H 4.453573 4.958197 5.030737 4.540919 3.964053 15 H 3.994110 4.501192 5.202416 5.193065 3.533909 16 H 2.249417 3.316999 3.336983 2.151941 5.608085 17 O 1.186309 2.267696 3.410746 3.443930 4.733441 18 O 3.412508 2.269641 1.186292 2.442124 3.867240 19 H 3.334785 3.315765 2.250179 1.064578 5.190643 20 H 4.218875 3.256091 3.442406 4.541305 1.084209 21 H 5.323578 4.670999 4.837559 5.630563 1.087956 22 H 2.801168 2.537905 3.473511 4.173248 2.173757 23 H 4.471504 4.242537 5.017556 5.680269 2.167900 11 12 13 14 15 11 C 0.000000 12 H 3.535180 0.000000 13 H 3.970342 2.421466 0.000000 14 H 3.473672 4.268955 2.482372 0.000000 15 H 2.219264 4.996133 4.268094 2.418814 0.000000 16 H 5.065480 5.651549 4.542723 4.177641 4.719507 17 O 3.725498 5.802316 5.548065 4.744318 3.753648 18 O 4.499696 3.317352 4.438457 5.774468 6.001175 19 H 5.417419 4.292166 3.739979 4.877381 5.931361 20 H 2.167816 2.463291 4.170477 4.880916 4.329385 21 H 2.178029 2.623884 3.976637 4.441661 3.973527 22 H 1.083802 3.975401 4.469472 4.003006 2.628848 23 H 1.084283 4.329876 4.877392 4.160503 2.464130 16 17 18 19 20 16 H 0.000000 17 O 2.838753 0.000000 18 O 4.468284 4.482358 0.000000 19 H 2.657598 4.467552 2.835782 0.000000 20 H 5.818444 4.744341 3.305661 5.187536 0.000000 21 H 6.624621 5.710715 4.801693 6.173025 1.745710 22 H 4.589593 2.841132 4.054397 5.095096 2.319067 23 H 6.015993 4.371633 5.423643 6.496125 2.691139 21 22 23 21 H 0.000000 22 H 2.996494 0.000000 23 H 2.324239 1.737669 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0756231 0.6909336 0.5839041 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.2825387608 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000101 0.000075 0.000145 Rot= 1.000000 0.000028 -0.000104 0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650194906 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 4.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.07D-06 4.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.03D-08 2.88D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-10 1.92D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-12 1.45D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.04D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 462 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483653 0.000002050 0.000134768 2 6 -0.000764745 -0.000159243 -0.000128128 3 6 0.000164278 0.000022241 0.000298042 4 6 0.000432949 0.000033989 0.000514031 5 6 -0.000343199 0.000063447 -0.000243278 6 6 -0.000112011 -0.000017817 -0.000230034 7 8 0.000069541 -0.000070425 -0.000189896 8 6 0.000025275 -0.000004064 -0.000085335 9 6 -0.000255182 0.000062074 -0.000155477 10 6 0.001098768 0.000116858 0.000605423 11 6 -0.000195276 0.000176849 0.000233984 12 1 -0.000100514 -0.000071165 0.000002260 13 1 -0.000170446 -0.000084198 0.000057735 14 1 0.000037802 0.000018679 0.000052280 15 1 0.000085285 0.000061194 0.000068904 16 1 -0.000046404 0.000012655 -0.000021863 17 8 -0.000066073 -0.000043678 -0.000371482 18 8 0.000253819 -0.000048888 -0.000020125 19 1 -0.000031311 0.000008183 -0.000010392 20 1 0.000506481 -0.000116977 -0.000006078 21 1 -0.000118026 -0.000174643 -0.000334113 22 1 0.000174234 0.000151537 -0.000061307 23 1 -0.000161591 0.000061343 -0.000109919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098768 RMS 0.000251629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 11 Maximum DWI gradient std dev = 0.142700173 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 17.39032 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792664 1.420992 0.497712 2 6 0 2.199880 0.720639 -0.546254 3 6 0 2.371850 -0.741842 -0.464939 4 6 0 1.972974 -1.420331 0.596644 5 6 0 -1.293351 -0.647818 -1.817485 6 6 0 -1.545657 -1.143708 -0.429681 7 8 0 -1.678788 -0.009300 0.367019 8 6 0 -1.516722 1.138764 -0.401769 9 6 0 -1.274271 0.667638 -1.801213 10 6 0 1.534736 0.780179 1.849094 11 6 0 1.292189 -0.753679 1.778154 12 1 0 1.678341 2.486852 0.435147 13 1 0 2.425577 1.202623 -1.478615 14 1 0 2.829640 -1.241291 -1.297261 15 1 0 2.085735 -2.487435 0.639138 16 1 0 -1.149296 -1.311196 -2.637553 17 8 0 -1.627921 -2.246519 -0.000387 18 8 0 -1.582664 2.235554 0.045375 19 1 0 -1.112018 1.345913 -2.605554 20 1 0 0.677979 1.253589 2.314983 21 1 0 2.395800 0.985625 2.481817 22 1 0 0.228043 -0.950263 1.720229 23 1 0 1.642235 -1.210884 2.696743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321433 0.000000 3 C 2.437212 1.474800 0.000000 4 C 2.848756 2.437510 1.321517 0.000000 5 C 4.377624 3.961232 3.907930 4.134450 0.000000 6 C 4.310699 4.185502 3.938223 3.675681 1.495181 7 O 3.756832 4.051042 4.199576 3.921620 2.308317 8 C 3.441039 3.742838 4.319914 4.441146 2.290420 9 C 3.906237 3.694246 4.131157 4.544660 1.315695 10 C 1.517695 2.486695 2.893450 2.569616 4.845725 11 C 2.572780 2.898342 2.489432 1.517847 4.429993 12 H 1.073798 2.086782 3.422802 3.921603 4.871495 13 H 2.086656 1.073566 2.193483 3.375120 4.167660 14 H 3.374166 2.193121 1.073211 2.086338 4.197844 15 H 3.921950 3.421977 2.085173 1.073887 4.564801 16 H 5.094100 4.440592 4.176467 4.496722 1.064581 17 O 5.039755 4.873813 4.298608 3.742389 2.443282 18 O 3.501565 4.117357 4.976292 5.129518 3.444965 19 H 4.251244 3.949728 4.591110 5.236732 2.151487 20 H 2.138462 3.284341 3.818234 3.432135 4.957699 21 H 2.118960 3.045951 3.415858 3.085658 5.895928 22 H 3.092803 3.437586 3.068274 2.127955 3.862839 23 H 3.432949 3.815597 3.278502 2.136275 5.414145 6 7 8 9 10 6 C 0.000000 7 O 1.392601 0.000000 8 C 2.282826 1.391169 0.000000 9 C 2.288170 2.307186 1.496391 0.000000 10 C 4.287537 3.625818 3.808722 4.607377 0.000000 11 C 3.616632 3.372255 4.027827 4.628037 1.554536 12 H 4.931842 4.183985 3.567380 4.126593 2.220945 13 H 4.730353 4.660572 4.087224 3.752220 3.470692 14 H 4.461552 4.961205 5.035616 4.554126 3.957608 15 H 4.016838 4.515178 5.216369 5.215308 3.527733 16 H 2.249412 3.317039 3.337070 2.151944 5.630974 17 O 1.186276 2.267757 3.410808 3.443886 4.752250 18 O 3.412691 2.269816 1.186269 2.441998 3.884546 19 H 3.334768 3.315724 2.250192 1.064588 5.212413 20 H 4.269048 3.308142 3.494373 4.593222 1.084067 21 H 5.342843 4.697288 4.862752 5.649326 1.088108 22 H 2.793840 2.520434 3.451248 4.156332 2.172207 23 H 4.465613 4.230911 5.010054 5.680358 2.166657 11 12 13 14 15 11 C 0.000000 12 H 3.528997 0.000000 13 H 3.964622 2.422828 0.000000 14 H 3.472707 4.269166 2.483721 0.000000 15 H 2.221032 4.995110 4.268126 2.419899 0.000000 16 H 5.076430 5.644660 4.521298 4.199190 4.752437 17 O 3.730793 5.790152 5.523820 4.749970 3.776013 18 O 4.494754 3.293817 4.410838 5.775773 6.009687 19 H 5.422674 4.281789 3.715522 4.893049 5.953840 20 H 2.166694 2.460781 4.177091 4.889006 4.334224 21 H 2.176759 2.637667 3.966485 4.407812 3.943826 22 H 1.083701 3.945701 4.438094 3.994778 2.642476 23 H 1.084147 4.334671 4.885925 4.166884 2.461710 16 17 18 19 20 16 H 0.000000 17 O 2.838760 0.000000 18 O 4.468260 4.482535 0.000000 19 H 2.657562 4.467507 2.835559 0.000000 20 H 5.868958 4.788409 3.350505 5.236822 0.000000 21 H 6.637096 5.726991 4.829778 6.189988 1.746582 22 H 4.584495 2.843483 4.029047 5.077458 2.326615 23 H 6.021413 4.363596 5.413656 6.499037 2.673791 21 22 23 21 H 0.000000 22 H 3.004472 0.000000 23 H 2.332104 1.738230 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0771904 0.6895441 0.5828145 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.1552945659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000161 0.000081 0.000164 Rot= 1.000000 0.000031 -0.000111 0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650387086 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 7.55D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 4.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.06D-06 4.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.02D-08 2.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-10 1.90D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-12 1.45D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.01D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417275 -0.000001273 0.000157723 2 6 -0.000747724 -0.000157235 -0.000104693 3 6 0.000132920 0.000018274 0.000291350 4 6 0.000428171 0.000043960 0.000502434 5 6 -0.000332942 0.000063130 -0.000247587 6 6 -0.000132827 -0.000019499 -0.000240040 7 8 0.000019801 -0.000075587 -0.000205256 8 6 -0.000000695 -0.000008142 -0.000094831 9 6 -0.000250744 0.000060911 -0.000159930 10 6 0.001133268 0.000119818 0.000584513 11 6 -0.000098669 0.000195167 0.000263627 12 1 -0.000092418 -0.000068780 0.000008231 13 1 -0.000168212 -0.000086081 0.000066019 14 1 0.000032277 0.000016155 0.000046699 15 1 0.000081906 0.000060078 0.000067088 16 1 -0.000043698 0.000012201 -0.000022641 17 8 -0.000115146 -0.000049890 -0.000394745 18 8 0.000206113 -0.000053708 -0.000033057 19 1 -0.000029603 0.000008320 -0.000010740 20 1 0.000488047 -0.000113897 -0.000019915 21 1 -0.000120995 -0.000160134 -0.000315858 22 1 0.000162859 0.000140402 -0.000047035 23 1 -0.000134413 0.000055809 -0.000091356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133268 RMS 0.000248362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000527 at pt 13 Maximum DWI gradient std dev = 0.138184840 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 17.67077 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785731 1.420068 0.498906 2 6 0 2.185959 0.718242 -0.547070 3 6 0 2.373777 -0.742057 -0.459222 4 6 0 1.981110 -1.419261 0.605775 5 6 0 -1.299457 -0.646667 -1.822134 6 6 0 -1.548284 -1.144046 -0.434233 7 8 0 -1.678772 -0.010390 0.364118 8 6 0 -1.516917 1.138464 -0.403556 9 6 0 -1.278922 0.668741 -1.804258 10 6 0 1.556035 0.779375 1.855598 11 6 0 1.292570 -0.749371 1.781160 12 1 0 1.659576 2.484313 0.433195 13 1 0 2.394413 1.197036 -1.485092 14 1 0 2.836668 -1.240619 -1.289240 15 1 0 2.103619 -2.484977 0.653887 16 1 0 -1.158525 -1.309163 -2.643466 17 8 0 -1.629838 -2.247290 -0.006010 18 8 0 -1.580137 2.234873 0.044858 19 1 0 -1.118394 1.347835 -2.608268 20 1 0 0.718345 1.260751 2.346958 21 1 0 2.437263 0.969482 2.465141 22 1 0 0.226589 -0.930158 1.708530 23 1 0 1.624574 -1.212197 2.703467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321668 0.000000 3 C 2.436923 1.474946 0.000000 4 C 2.848049 2.437197 1.321745 0.000000 5 C 4.379155 3.954351 3.919091 4.153764 0.000000 6 C 4.308258 4.174377 3.942688 3.689713 1.495182 7 O 3.750621 4.036993 4.199569 3.929128 2.308338 8 C 3.435291 3.729407 4.321685 4.449371 2.290490 9 C 3.906552 3.686241 4.140252 4.560243 1.315690 10 C 1.517848 2.484623 2.888226 2.564516 4.869614 11 C 2.567849 2.893559 2.487644 1.518015 4.439918 12 H 1.073708 2.087344 3.422858 3.920593 4.862656 13 H 2.087219 1.073584 2.193837 3.374545 4.142163 14 H 3.373602 2.193484 1.073202 2.086858 4.212396 15 H 3.921027 3.421942 2.085609 1.073813 4.592492 16 H 5.098220 4.437435 4.191622 4.519624 1.064589 17 O 5.036920 4.862862 4.301169 3.754844 2.443245 18 O 3.492726 4.102929 4.974902 5.133205 3.444955 19 H 4.253668 3.945083 4.602316 5.252982 2.151472 20 H 2.140091 3.289924 3.824440 3.436386 5.009101 21 H 2.119812 3.033099 3.388996 3.061276 5.912338 22 H 3.068824 3.412343 3.056951 2.129233 3.856782 23 H 3.437278 3.822007 3.284043 2.137827 5.417642 6 7 8 9 10 6 C 0.000000 7 O 1.392684 0.000000 8 C 2.282932 1.391181 0.000000 9 C 2.288170 2.307152 1.496411 0.000000 10 C 4.310415 3.648591 3.830896 4.630742 0.000000 11 C 3.624112 3.373866 4.028663 4.634526 1.553067 12 H 4.920141 4.168079 3.549869 4.115491 2.222783 13 H 4.704236 4.633388 4.058529 3.724829 3.469514 14 H 4.468576 4.963492 5.039660 4.566068 3.951000 15 H 4.039616 4.529242 5.230277 5.237366 3.521357 16 H 2.249419 3.317082 3.337142 2.151946 5.654415 17 O 1.186243 2.267843 3.410883 3.443845 4.772428 18 O 3.412863 2.269991 1.186248 2.441870 3.902926 19 H 3.334773 3.315702 2.250203 1.064599 5.234675 20 H 4.319222 3.360598 3.546361 4.644582 1.083920 21 H 5.362645 4.724001 4.888100 5.668178 1.088230 22 H 2.790583 2.506754 3.432189 4.142791 2.170613 23 H 4.462828 4.222439 5.004815 5.682235 2.165626 11 12 13 14 15 11 C 0.000000 12 H 3.522557 0.000000 13 H 3.958656 2.424230 0.000000 14 H 3.471732 4.269361 2.485178 0.000000 15 H 2.222808 4.993969 4.268139 2.421059 0.000000 16 H 5.089062 5.638971 4.499582 4.219028 4.785046 17 O 3.738744 5.779378 5.499605 4.754970 3.798771 18 O 4.491425 3.272425 4.383480 5.776420 6.018136 19 H 5.429374 4.273079 3.691081 4.907387 5.976075 20 H 2.165745 2.458761 4.183045 4.895516 4.337736 21 H 2.175456 2.651096 3.957013 4.374865 3.914748 22 H 1.083639 3.916445 4.407226 3.986919 2.655745 23 H 1.084014 4.338150 4.892963 4.172732 2.459722 16 17 18 19 20 16 H 0.000000 17 O 2.838731 0.000000 18 O 4.468225 4.482726 0.000000 19 H 2.657534 4.467465 2.835335 0.000000 20 H 5.918735 4.832884 3.395820 5.285400 0.000000 21 H 6.649796 5.744173 4.857827 6.206878 1.747422 22 H 4.582800 2.849702 4.006180 5.062902 2.334415 23 H 6.028660 4.359344 5.405614 6.503243 2.657785 21 22 23 21 H 0.000000 22 H 3.011341 0.000000 23 H 2.340296 1.738910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0788342 0.6878431 0.5814930 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.9704610057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.43D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000215 0.000091 0.000187 Rot= 1.000000 0.000034 -0.000119 0.000021 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650572899 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-02 4.01D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.05D-06 4.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.01D-08 2.82D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.77D-10 1.89D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-12 1.46D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335575 -0.000002849 0.000176858 2 6 -0.000709382 -0.000149056 -0.000075688 3 6 0.000090177 0.000011408 0.000276575 4 6 0.000408402 0.000053030 0.000477549 5 6 -0.000322390 0.000060868 -0.000249146 6 6 -0.000147798 -0.000021553 -0.000245742 7 8 -0.000015421 -0.000080927 -0.000215393 8 6 -0.000023801 -0.000012790 -0.000102457 9 6 -0.000248011 0.000058182 -0.000163151 10 6 0.001132972 0.000125226 0.000551704 11 6 0.000000938 0.000207317 0.000293252 12 1 -0.000080718 -0.000063623 0.000014016 13 1 -0.000161043 -0.000085646 0.000074057 14 1 0.000024739 0.000012492 0.000039424 15 1 0.000075768 0.000057170 0.000063053 16 1 -0.000041237 0.000011702 -0.000022883 17 8 -0.000157052 -0.000055951 -0.000410824 18 8 0.000157926 -0.000059050 -0.000045011 19 1 -0.000028439 0.000008176 -0.000010930 20 1 0.000458039 -0.000107865 -0.000032836 21 1 -0.000121692 -0.000141541 -0.000290286 22 1 0.000148508 0.000125993 -0.000031508 23 1 -0.000104912 0.000049289 -0.000070632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132972 RMS 0.000240550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000490 at pt 11 Maximum DWI gradient std dev = 0.134084634 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28043 NET REACTION COORDINATE UP TO THIS POINT = 17.95120 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780034 1.419217 0.500745 2 6 0 2.172259 0.715765 -0.547457 3 6 0 2.374946 -0.742316 -0.453662 4 6 0 1.989094 -1.418078 0.615005 5 6 0 -1.305708 -0.645513 -1.827046 6 6 0 -1.551291 -1.144466 -0.439113 7 8 0 -1.679162 -0.011621 0.360935 8 6 0 -1.517542 1.138065 -0.405579 9 6 0 -1.283800 0.669843 -1.807518 10 6 0 1.577970 0.778856 1.862149 11 6 0 1.294717 -0.744808 1.785234 12 1 0 1.642744 2.481821 0.432327 13 1 0 2.363418 1.191222 -1.490859 14 1 0 2.841788 -1.240072 -1.281937 15 1 0 2.120779 -2.482368 0.668503 16 1 0 -1.167772 -1.307081 -2.649645 17 8 0 -1.632416 -2.248188 -0.012141 18 8 0 -1.578164 2.234061 0.044148 19 1 0 -1.124938 1.349810 -2.611137 20 1 0 0.759260 1.267630 2.377291 21 1 0 2.477699 0.954413 2.448761 22 1 0 0.227232 -0.910497 1.699956 23 1 0 1.610731 -1.212552 2.710520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321897 0.000000 3 C 2.436604 1.475087 0.000000 4 C 2.847280 2.436833 1.321962 0.000000 5 C 4.382183 3.947997 3.929729 4.173272 0.000000 6 C 4.307381 4.163775 3.946806 3.704101 1.495200 7 O 3.746049 4.023396 4.199199 3.936849 2.308366 8 C 3.431396 3.716598 4.323148 4.457798 2.290544 9 C 3.908544 3.678887 4.148921 4.576011 1.315684 10 C 1.517996 2.482612 2.883074 2.559474 4.894343 11 C 2.562899 2.888737 2.485872 1.518186 4.452038 12 H 1.073618 2.087897 3.422887 3.919507 4.855754 13 H 2.087775 1.073596 2.194192 3.373904 4.116929 14 H 3.372994 2.193862 1.073192 2.087382 4.225206 15 H 3.920027 3.421880 2.086057 1.073740 4.619807 16 H 5.103648 4.434739 4.206204 4.542694 1.064597 17 O 5.035646 4.852539 4.303666 3.767988 2.443192 18 O 3.485678 4.089119 4.973300 5.137055 3.444931 19 H 4.257639 3.941103 4.613120 5.269383 2.151462 20 H 2.141585 3.294734 3.829441 3.439647 5.059710 21 H 2.120742 3.021186 3.363555 3.038108 5.929288 22 H 3.045795 3.388026 3.046150 2.130473 3.854849 23 H 3.440636 3.827288 3.288950 2.139294 5.423713 6 7 8 9 10 6 C 0.000000 7 O 1.392755 0.000000 8 C 2.283027 1.391203 0.000000 9 C 2.288187 2.307140 1.496429 0.000000 10 C 4.334427 3.672521 3.854066 4.654898 0.000000 11 C 3.634172 3.377891 4.031585 4.643044 1.551677 12 H 4.910318 4.154203 3.534851 4.106680 2.224562 13 H 4.678307 4.606346 4.030199 3.697879 3.468377 14 H 4.474219 4.964586 5.042549 4.576515 3.944437 15 H 4.062130 4.542988 5.243908 5.259114 3.514970 16 H 2.249440 3.317127 3.337201 2.151946 5.678602 17 O 1.186208 2.267952 3.410968 3.443809 4.794012 18 O 3.413020 2.270164 1.186228 2.441740 3.922236 19 H 3.334798 3.315701 2.250213 1.064610 5.257565 20 H 4.369094 3.412928 3.597914 4.695111 1.083770 21 H 5.383110 4.750972 4.913547 5.687334 1.088322 22 H 2.791684 2.497056 3.416741 4.133166 2.169036 23 H 4.463542 4.217367 5.002156 5.686334 2.164835 11 12 13 14 15 11 C 0.000000 12 H 3.516051 0.000000 13 H 3.952610 2.425626 0.000000 14 H 3.470771 4.269530 2.486699 0.000000 15 H 2.224541 4.992741 4.268135 2.422265 0.000000 16 H 5.103740 5.635009 4.478125 4.236943 4.817258 17 O 3.749509 5.770374 5.475659 4.758906 3.821596 18 O 4.489821 3.253662 4.356585 5.776165 6.026334 19 H 5.437852 4.266636 3.667260 4.920282 5.998025 20 H 2.164983 2.457171 4.188287 4.900555 4.340067 21 H 2.174182 2.663857 3.948385 4.343550 3.886923 22 H 1.083628 3.888235 4.377421 3.979473 2.668370 23 H 1.083883 4.340458 4.898597 4.178034 2.458133 16 17 18 19 20 16 H 0.000000 17 O 2.838662 0.000000 18 O 4.468180 4.482931 0.000000 19 H 2.657515 4.467427 2.835111 0.000000 20 H 5.967636 4.877549 3.441089 5.333045 0.000000 21 H 6.663149 5.762442 4.885662 6.223978 1.748213 22 H 4.585013 2.859892 3.986151 5.052017 2.342237 23 H 6.038243 4.359292 5.399790 6.509195 2.643359 21 22 23 21 H 0.000000 22 H 3.017151 0.000000 23 H 2.348592 1.739698 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0805298 0.6858268 0.5799324 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7223969138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.47D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000262 0.000103 0.000215 Rot= 1.000000 0.000038 -0.000127 0.000021 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650748587 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.58D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 4.01D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.04D-06 4.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-08 2.80D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-10 1.89D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.47D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244651 -0.000002812 0.000189185 2 6 -0.000651907 -0.000134574 -0.000042876 3 6 0.000040108 0.000001628 0.000255794 4 6 0.000374969 0.000060790 0.000441118 5 6 -0.000311624 0.000056923 -0.000247406 6 6 -0.000156180 -0.000023939 -0.000246665 7 8 -0.000034675 -0.000086403 -0.000219414 8 6 -0.000042577 -0.000017828 -0.000107279 9 6 -0.000246315 0.000054074 -0.000164297 10 6 0.001099245 0.000131815 0.000508723 11 6 0.000094954 0.000213340 0.000318571 12 1 -0.000066373 -0.000055627 0.000018827 13 1 -0.000149262 -0.000082487 0.000080694 14 1 0.000015824 0.000007903 0.000031282 15 1 0.000067337 0.000052254 0.000057153 16 1 -0.000039070 0.000011159 -0.000022611 17 8 -0.000189295 -0.000061648 -0.000418582 18 8 0.000111731 -0.000064643 -0.000054611 19 1 -0.000027758 0.000007789 -0.000010913 20 1 0.000418010 -0.000098848 -0.000043165 21 1 -0.000118770 -0.000120293 -0.000258640 22 1 0.000131483 0.000109433 -0.000016017 23 1 -0.000075204 0.000041995 -0.000048871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099245 RMS 0.000228717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000392 at pt 11 Maximum DWI gradient std dev = 0.129800873 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28040 NET REACTION COORDINATE UP TO THIS POINT = 18.23160 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775777 1.418513 0.503243 2 6 0 2.158961 0.713261 -0.547362 3 6 0 2.375173 -0.742661 -0.448317 4 6 0 1.996767 -1.416794 0.624281 5 6 0 -1.312225 -0.644366 -1.832270 6 6 0 -1.554636 -1.144990 -0.444343 7 8 0 -1.679769 -0.013033 0.357487 8 6 0 -1.518565 1.137540 -0.407838 9 6 0 -1.289032 0.670935 -1.811028 10 6 0 1.600380 0.778747 1.868770 11 6 0 1.298675 -0.740006 1.790482 12 1 0 1.628367 2.479525 0.432582 13 1 0 2.333035 1.185301 -1.495779 14 1 0 2.844584 -1.239793 -1.275503 15 1 0 2.136832 -2.479676 0.682816 16 1 0 -1.177263 -1.304953 -2.656161 17 8 0 -1.635621 -2.249243 -0.018812 18 8 0 -1.576737 2.233087 0.043255 19 1 0 -1.131886 1.351837 -2.614208 20 1 0 0.800221 1.274356 2.405759 21 1 0 2.516834 0.940791 2.433068 22 1 0 0.229918 -0.891523 1.694835 23 1 0 1.601034 -1.211949 2.718049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322112 0.000000 3 C 2.436271 1.475217 0.000000 4 C 2.846481 2.436429 1.322162 0.000000 5 C 4.387009 3.942496 3.939784 4.192937 0.000000 6 C 4.308262 4.153855 3.950353 3.718642 1.495236 7 O 3.743176 4.010250 4.198123 3.944445 2.308399 8 C 3.429534 3.704548 4.324117 4.466257 2.290583 9 C 3.912516 3.672506 4.157119 4.591930 1.315677 10 C 1.518133 2.480724 2.878173 2.554658 4.919981 11 C 2.558088 2.884023 2.484166 1.518355 4.466574 12 H 1.073531 2.088422 3.422891 3.918389 4.851323 13 H 2.088304 1.073601 2.194537 3.373223 4.092534 14 H 3.372369 2.194239 1.073183 2.087894 4.235987 15 H 3.918990 3.421794 2.086502 1.073667 4.646506 16 H 5.110728 4.432901 4.220255 4.565991 1.064606 17 O 5.036131 4.843000 4.305896 3.781638 2.443123 18 O 3.480585 4.076045 4.971350 5.140930 3.444894 19 H 4.263503 3.938186 4.623577 5.285981 2.151458 20 H 2.142909 3.298776 3.833351 3.442045 5.109287 21 H 2.121700 3.010450 3.340129 3.016685 5.947061 22 H 3.024208 3.365112 3.036014 2.131608 3.857430 23 H 3.443142 3.831530 3.293235 2.140661 5.432737 6 7 8 9 10 6 C 0.000000 7 O 1.392809 0.000000 8 C 2.283107 1.391232 0.000000 9 C 2.288221 2.307151 1.496446 0.000000 10 C 4.359516 3.697332 3.878078 4.679876 0.000000 11 C 3.646894 3.384242 4.036660 4.653800 1.550407 12 H 4.902817 4.142734 3.522841 4.100732 2.226222 13 H 4.652930 4.579651 4.002589 3.671965 3.467313 14 H 4.478052 4.964007 5.043968 4.585242 3.938146 15 H 4.083970 4.555943 5.256967 5.280355 3.508787 16 H 2.249475 3.317174 3.337247 2.151947 5.703692 17 O 1.186175 2.268080 3.411062 3.443778 4.816990 18 O 3.413158 2.270333 1.186209 2.441610 3.942294 19 H 3.334843 3.315723 2.250226 1.064622 5.281174 20 H 4.418332 3.464554 3.648535 4.744511 1.083623 21 H 5.404336 4.778002 4.939019 5.706996 1.088384 22 H 2.797313 2.491415 3.405219 4.127900 2.167537 23 H 4.468048 4.215841 5.002315 5.693002 2.164288 11 12 13 14 15 11 C 0.000000 12 H 3.509696 0.000000 13 H 3.946672 2.426963 0.000000 14 H 3.469854 4.269667 2.488229 0.000000 15 H 2.226182 4.991475 4.268118 2.423476 0.000000 16 H 5.120749 5.633308 4.457583 4.252730 4.848914 17 O 3.763168 5.763560 5.452317 4.761355 3.844058 18 O 4.489997 3.238055 4.330451 5.774781 6.034051 19 H 5.448369 4.263051 3.644763 4.931631 6.019582 20 H 2.164410 2.455949 4.192785 4.904289 4.341407 21 H 2.172995 2.675635 3.940738 4.314611 3.861007 22 H 1.083672 3.861722 4.349289 3.972490 2.680062 23 H 1.083758 4.341783 4.902956 4.182780 2.456905 16 17 18 19 20 16 H 0.000000 17 O 2.838554 0.000000 18 O 4.468126 4.483147 0.000000 19 H 2.657508 4.467394 2.834891 0.000000 20 H 6.015505 4.922156 3.485760 5.379508 0.000000 21 H 6.677573 5.781948 4.913102 6.241564 1.748935 22 H 4.591541 2.874061 3.969245 5.045297 2.349827 23 H 6.050596 4.363751 5.396390 6.517270 2.630691 21 22 23 21 H 0.000000 22 H 3.021977 0.000000 23 H 2.356734 1.740574 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0822490 0.6835009 0.5781317 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4069224198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.52D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000300 0.000119 0.000247 Rot= 1.000000 0.000042 -0.000135 0.000022 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650911441 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 4.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-04 3.96D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-06 4.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-08 2.78D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-10 1.89D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.49D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.94D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 462 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151541 -0.000001584 0.000192604 2 6 -0.000579665 -0.000114430 -0.000008513 3 6 -0.000012197 -0.000010383 0.000231735 4 6 0.000329975 0.000066961 0.000396145 5 6 -0.000300595 0.000051655 -0.000242020 6 6 -0.000157726 -0.000026783 -0.000242676 7 8 -0.000038571 -0.000091816 -0.000217120 8 6 -0.000055972 -0.000023130 -0.000108658 9 6 -0.000244823 0.000048890 -0.000162635 10 6 0.001036809 0.000137608 0.000458109 11 6 0.000174646 0.000214011 0.000335367 12 1 -0.000050605 -0.000045110 0.000021983 13 1 -0.000133706 -0.000076405 0.000084644 14 1 0.000006256 0.000002889 0.000023398 15 1 0.000057235 0.000045345 0.000050005 16 1 -0.000037228 0.000010621 -0.000021812 17 8 -0.000209646 -0.000066669 -0.000417435 18 8 0.000070325 -0.000070132 -0.000060596 19 1 -0.000027462 0.000007219 -0.000010643 20 1 0.000370534 -0.000087137 -0.000049509 21 1 -0.000111230 -0.000098190 -0.000222828 22 1 0.000112749 0.000092217 -0.000001866 23 1 -0.000047562 0.000034351 -0.000027679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036809 RMS 0.000213709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000345 at pt 11 Maximum DWI gradient std dev = 0.124712796 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 18.51197 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773154 1.418042 0.506380 2 6 0 2.146295 0.710796 -0.546744 3 6 0 2.374303 -0.743133 -0.443236 4 6 0 2.003915 -1.415425 0.633527 5 6 0 -1.319115 -0.643237 -1.837832 6 6 0 -1.558255 -1.145647 -0.449926 7 8 0 -1.680390 -0.014668 0.353805 8 6 0 -1.519938 1.136857 -0.410311 9 6 0 -1.294728 0.672003 -1.814802 10 6 0 1.623065 0.779156 1.875464 11 6 0 1.304378 -0.734968 1.796935 12 1 0 1.616968 2.477595 0.433944 13 1 0 2.303805 1.179427 -1.499734 14 1 0 2.844709 -1.239931 -1.270048 15 1 0 2.151319 -2.476983 0.696635 16 1 0 -1.187208 -1.302780 -2.663066 17 8 0 -1.639378 -2.250486 -0.026033 18 8 0 -1.575833 2.231915 0.042208 19 1 0 -1.139456 1.353914 -2.617506 20 1 0 0.840706 1.281071 2.432178 21 1 0 2.554415 0.928909 2.418439 22 1 0 0.234485 -0.873411 1.693352 23 1 0 1.595604 -1.210403 2.726144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322309 0.000000 3 C 2.435945 1.475335 0.000000 4 C 2.845690 2.436007 1.322340 0.000000 5 C 4.393897 3.938195 3.949205 4.212650 0.000000 6 C 4.311068 4.144809 3.953110 3.733056 1.495288 7 O 3.742045 3.997600 4.196007 3.951515 2.308439 8 C 3.429846 3.693427 4.324414 4.474515 2.290608 9 C 3.918720 3.667440 4.164805 4.607898 1.315668 10 C 1.518252 2.479018 2.873689 2.550224 4.946533 11 C 2.553572 2.879564 2.482574 1.518517 4.483600 12 H 1.073450 2.088903 3.422878 3.917291 4.849860 13 H 2.088785 1.073599 2.194857 3.372535 4.069639 14 H 3.371757 2.194605 1.073176 2.088379 4.244509 15 H 3.917961 3.421688 2.086927 1.073599 4.672265 16 H 5.119766 4.432331 4.233818 4.589497 1.064615 17 O 5.038545 4.834423 4.307645 3.795515 2.443038 18 O 3.477579 4.063853 4.968918 5.144643 3.444845 19 H 4.271543 3.936727 4.633742 5.302758 2.151460 20 H 2.144042 3.302083 3.836317 3.443733 5.157594 21 H 2.122637 3.001074 3.319239 2.997476 5.965880 22 H 3.004523 3.344063 3.026681 2.132579 3.864701 23 H 3.444938 3.834848 3.296920 2.141915 5.444919 6 7 8 9 10 6 C 0.000000 7 O 1.392844 0.000000 8 C 2.283169 1.391268 0.000000 9 C 2.288271 2.307186 1.496464 0.000000 10 C 4.385556 3.722689 3.902714 4.705641 0.000000 11 C 3.662201 3.392683 4.043813 4.666859 1.549289 12 H 4.898076 4.134049 3.514330 4.098170 2.227715 13 H 4.628560 4.553600 3.976136 3.647764 3.466350 14 H 4.479685 4.961319 5.043651 4.592079 3.932349 15 H 4.104632 4.567551 5.269089 5.300818 3.503017 16 H 2.249523 3.317223 3.337281 2.151948 5.729777 17 O 1.186143 2.268224 3.411162 3.443751 4.841276 18 O 3.413272 2.270498 1.186191 2.441482 3.962863 19 H 3.334906 3.315768 2.250243 1.064634 5.305530 20 H 4.466598 3.514897 3.697726 4.792482 1.083483 21 H 5.426357 4.804854 4.964415 5.727323 1.088421 22 H 2.807432 2.489694 3.397731 4.127220 2.166171 23 H 4.476432 4.217809 5.005355 5.702427 2.163968 11 12 13 14 15 11 C 0.000000 12 H 3.503715 0.000000 13 H 3.941039 2.428188 0.000000 14 H 3.469005 4.269770 2.489704 0.000000 15 H 2.227686 4.990229 4.268093 2.424650 0.000000 16 H 5.140236 5.634368 4.438678 4.266240 4.879765 17 O 3.779644 5.759350 5.429989 4.761914 3.865609 18 O 4.491890 3.226110 4.305450 5.772081 6.040998 19 H 5.461048 4.262849 3.624349 4.941381 6.040572 20 H 2.164009 2.455034 4.196537 4.906930 4.341979 21 H 2.171944 2.686160 3.934164 4.288714 3.837602 22 H 1.083774 3.837526 4.323427 3.966023 2.690565 23 H 1.083642 4.342346 4.906209 4.186966 2.456003 16 17 18 19 20 16 H 0.000000 17 O 2.838406 0.000000 18 O 4.468065 4.483371 0.000000 19 H 2.657514 4.467366 2.834677 0.000000 20 H 6.062197 4.966438 3.529266 5.424542 0.000000 21 H 6.693420 5.802748 4.939963 6.259877 1.749573 22 H 4.602602 2.892055 3.955575 5.043034 2.356939 23 H 6.065984 4.372798 5.395468 6.527701 2.619872 21 22 23 21 H 0.000000 22 H 3.025918 0.000000 23 H 2.364456 1.741513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0839635 0.6808881 0.5761018 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.0233774779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.55D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000329 0.000138 0.000281 Rot= 1.000000 0.000047 -0.000141 0.000024 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651059963 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.02D-06 4.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-08 2.80D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-10 1.89D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-12 1.50D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063318 0.000000314 0.000186411 2 6 -0.000498591 -0.000090094 0.000024873 3 6 -0.000061263 -0.000023181 0.000207039 4 6 0.000276132 0.000071382 0.000346725 5 6 -0.000289150 0.000045535 -0.000232953 6 6 -0.000152848 -0.000029925 -0.000234049 7 8 -0.000029763 -0.000097032 -0.000209058 8 6 -0.000063576 -0.000028320 -0.000106287 9 6 -0.000242639 0.000043052 -0.000157745 10 6 0.000953309 0.000140668 0.000403299 11 6 0.000232559 0.000210635 0.000340565 12 1 -0.000034862 -0.000033029 0.000023052 13 1 -0.000115710 -0.000067615 0.000084871 14 1 -0.000003215 -0.000001790 0.000017037 15 1 0.000046209 0.000036844 0.000042456 16 1 -0.000035654 0.000010124 -0.000020508 17 8 -0.000216688 -0.000070911 -0.000407517 18 8 0.000036411 -0.000075344 -0.000062088 19 1 -0.000027394 0.000006486 -0.000010028 20 1 0.000319342 -0.000073621 -0.000051323 21 1 -0.000099190 -0.000077223 -0.000185505 22 1 0.000094046 0.000076008 0.000009844 23 1 -0.000024149 0.000027037 -0.000009113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953309 RMS 0.000196593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 9 Maximum DWI gradient std dev = 0.118265993 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 18.79232 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772315 1.417891 0.510097 2 6 0 2.134507 0.708451 -0.545588 3 6 0 2.372235 -0.743761 -0.438441 4 6 0 2.010280 -1.413983 0.642657 5 6 0 -1.326460 -0.642143 -1.843731 6 6 0 -1.562062 -1.146468 -0.455842 7 8 0 -1.680823 -0.016571 0.349938 8 6 0 -1.521594 1.135985 -0.412954 9 6 0 -1.300975 0.673033 -1.818824 10 6 0 1.645814 0.780164 1.882208 11 6 0 1.311607 -0.729679 1.804524 12 1 0 1.608978 2.476201 0.436324 13 1 0 2.276289 1.173762 -1.502656 14 1 0 2.841966 -1.240621 -1.265595 15 1 0 2.163745 -2.474371 0.709781 16 1 0 -1.197793 -1.300567 -2.670382 17 8 0 -1.643555 -2.251949 -0.033779 18 8 0 -1.575395 2.230507 0.041067 19 1 0 -1.147837 1.356037 -2.621025 20 1 0 0.880256 1.287932 2.456451 21 1 0 2.590255 0.918895 2.405165 22 1 0 0.240628 -0.856200 1.695455 23 1 0 1.594241 -1.207952 2.734810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322482 0.000000 3 C 2.435645 1.475437 0.000000 4 C 2.844945 2.435587 1.322491 0.000000 5 C 4.403028 3.935425 3.957968 4.232221 0.000000 6 C 4.315906 4.136834 3.954892 3.746985 1.495355 7 O 3.742659 3.985519 4.192567 3.957611 2.308484 8 C 3.432395 3.683402 4.323887 4.482275 2.290620 9 C 3.927314 3.664003 4.171958 4.623736 1.315659 10 C 1.518350 2.477531 2.869747 2.546293 4.973932 11 C 2.549481 2.875485 2.481133 1.518668 4.502980 12 H 1.073378 2.089323 3.422854 3.916267 4.851755 13 H 2.089201 1.073590 2.195143 3.371877 4.048907 14 H 3.371189 2.194946 1.073173 2.088823 4.250670 15 H 3.916988 3.421573 2.087317 1.073536 4.696703 16 H 5.130984 4.433409 4.246962 4.613113 1.064625 17 O 5.042985 4.826972 4.308706 3.809233 2.442939 18 O 3.476707 4.052677 4.965881 5.147939 3.444786 19 H 4.281943 3.937078 4.643676 5.319618 2.151469 20 H 2.144983 3.304721 3.838512 3.444872 5.204455 21 H 2.123512 2.993148 3.301220 2.980793 5.985868 22 H 2.987077 3.325235 3.018262 2.133348 3.876523 23 H 3.446174 3.837382 3.300041 2.143045 5.460191 6 7 8 9 10 6 C 0.000000 7 O 1.392857 0.000000 8 C 2.283214 1.391310 0.000000 9 C 2.288333 2.307242 1.496485 0.000000 10 C 4.412353 3.748220 3.927703 4.732091 0.000000 11 C 3.679802 3.402790 4.052770 4.682076 1.548340 12 H 4.896446 4.128458 3.509692 4.099382 2.229009 13 H 4.605673 4.528546 3.951303 3.625949 3.465505 14 H 4.478842 4.956194 5.041419 4.596965 3.927215 15 H 4.123548 4.577223 5.279861 5.320177 3.497834 16 H 2.249583 3.317271 3.337306 2.151951 5.756875 17 O 1.186115 2.268378 3.411267 3.443728 4.866689 18 O 3.413364 2.270655 1.186173 2.441357 3.983651 19 H 3.334985 3.315833 2.250265 1.064647 5.330593 20 H 4.513609 3.563460 3.745057 4.838785 1.083356 21 H 5.449112 4.831269 4.989612 5.748408 1.088438 22 H 2.821707 2.491459 3.394056 4.131011 2.164974 23 H 4.488463 4.222920 5.011077 5.714540 2.163839 11 12 13 14 15 11 C 0.000000 12 H 3.498296 0.000000 13 H 3.935879 2.429258 0.000000 14 H 3.468240 4.269842 2.491070 0.000000 15 H 2.229025 4.989059 4.268070 2.425744 0.000000 16 H 5.162149 5.638577 4.422118 4.277460 4.909507 17 O 3.798637 5.758070 5.409091 4.760257 3.885600 18 O 4.495249 3.218202 4.281969 5.767943 6.046836 19 H 5.475816 4.266401 3.606745 4.949580 6.060765 20 H 2.163753 2.454370 4.199580 4.908717 4.342018 21 H 2.171061 2.695262 3.928689 4.266303 3.817131 22 H 1.083928 3.816109 4.300300 3.960121 2.699706 23 H 1.083540 4.342378 4.908551 4.190600 2.455381 16 17 18 19 20 16 H 0.000000 17 O 2.838222 0.000000 18 O 4.467999 4.483599 0.000000 19 H 2.657532 4.467342 2.834473 0.000000 20 H 6.107620 5.010152 3.571099 5.467957 0.000000 21 H 6.710923 5.824761 4.966077 6.279092 1.750119 22 H 4.618122 2.913505 3.944958 5.045179 2.363374 23 H 6.084417 4.386153 5.396837 6.540490 2.610880 21 22 23 21 H 0.000000 22 H 3.029092 0.000000 23 H 2.371537 1.742486 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0856509 0.6780329 0.5738701 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.5765908989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000346 0.000160 0.000313 Rot= 1.000000 0.000051 -0.000145 0.000027 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651193779 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 4.08D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-04 3.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.01D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-08 2.82D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-10 1.89D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-12 1.52D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.89D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014218 0.000002559 0.000171647 2 6 -0.000415346 -0.000063883 0.000054590 3 6 -0.000102358 -0.000034764 0.000183557 4 6 0.000216773 0.000073860 0.000297413 5 6 -0.000276923 0.000039076 -0.000220505 6 6 -0.000142576 -0.000033280 -0.000221503 7 8 -0.000012724 -0.000101782 -0.000196495 8 6 -0.000065727 -0.000033147 -0.000100330 9 6 -0.000238857 0.000037027 -0.000149523 10 6 0.000858015 0.000139912 0.000348338 11 6 0.000264143 0.000204693 0.000333162 12 1 -0.000020375 -0.000020877 0.000022056 13 1 -0.000096896 -0.000056892 0.000081094 14 1 -0.000011942 -0.000005296 0.000013167 15 1 0.000034974 0.000027676 0.000035382 16 1 -0.000034248 0.000009732 -0.000018710 17 8 -0.000210403 -0.000074282 -0.000389863 18 8 0.000012006 -0.000080123 -0.000058696 19 1 -0.000027369 0.000005630 -0.000009013 20 1 0.000268934 -0.000059766 -0.000049319 21 1 -0.000084311 -0.000059139 -0.000149774 22 1 0.000077539 0.000062232 0.000018435 23 1 -0.000006549 0.000020831 0.000004890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858015 RMS 0.000178501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000218 at pt 9 Maximum DWI gradient std dev = 0.110509590 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 19.07267 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773342 1.418140 0.514294 2 6 0 2.123815 0.706303 -0.543917 3 6 0 2.368936 -0.744557 -0.433924 4 6 0 2.015576 -1.412472 0.651588 5 6 0 -1.334312 -0.641097 -1.849939 6 6 0 -1.565954 -1.147486 -0.462051 7 8 0 -1.680899 -0.018787 0.345948 8 6 0 -1.523452 1.134893 -0.415699 9 6 0 -1.307822 0.674011 -1.823049 10 6 0 1.668438 0.781808 1.888957 11 6 0 1.319976 -0.724098 1.813070 12 1 0 1.604671 2.475485 0.439567 13 1 0 2.250976 1.168452 -1.504549 14 1 0 2.836356 -1.241953 -1.262064 15 1 0 2.173636 -2.471908 0.722130 16 1 0 -1.209146 -1.298313 -2.678100 17 8 0 -1.647964 -2.253666 -0.041997 18 8 0 -1.575321 2.228824 0.039919 19 1 0 -1.157159 1.358202 -2.624723 20 1 0 0.918577 1.295099 2.478590 21 1 0 2.624291 0.910659 2.393393 22 1 0 0.247902 -0.839735 1.700802 23 1 0 1.596353 -1.204656 2.743958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322631 0.000000 3 C 2.435386 1.475526 0.000000 4 C 2.844273 2.435191 1.322615 0.000000 5 C 4.414472 3.934440 3.966087 4.251400 0.000000 6 C 4.322798 4.130089 3.955566 3.760022 1.495433 7 O 3.744980 3.974099 4.187613 3.962285 2.308530 8 C 3.437145 3.674600 4.322424 4.489197 2.290624 9 C 3.938333 3.662424 4.178582 4.639204 1.315650 10 C 1.518427 2.476277 2.866403 2.542922 5.002050 11 C 2.545887 2.871862 2.479863 1.518802 4.524352 12 H 1.073319 2.089678 3.422829 3.915355 4.857215 13 H 2.089547 1.073576 2.195394 3.371277 4.030887 14 H 3.370688 2.195256 1.073173 2.089215 4.254538 15 H 3.916108 3.421459 2.087665 1.073482 4.719439 16 H 5.144485 4.436423 4.259771 4.636668 1.064636 17 O 5.049451 4.820753 4.308887 3.822328 2.442828 18 O 3.477900 4.042591 4.962125 5.150507 3.444720 19 H 4.294747 3.939482 4.653444 5.336394 2.151482 20 H 2.145745 3.306785 3.840114 3.445619 5.249812 21 H 2.124303 2.986642 3.286133 2.966708 6.007025 22 H 2.971998 3.308784 3.010798 2.133905 3.892379 23 H 3.446996 3.839284 3.302652 2.144050 5.478164 6 7 8 9 10 6 C 0.000000 7 O 1.392851 0.000000 8 C 2.283245 1.391357 0.000000 9 C 2.288405 2.307315 1.496510 0.000000 10 C 4.439674 3.773577 3.952755 4.759068 0.000000 11 C 3.699192 3.413965 4.063045 4.699084 1.547558 12 H 4.898132 4.126152 3.509105 4.104553 2.230099 13 H 4.584684 4.504833 3.928490 3.607071 3.464784 14 H 4.475408 4.948477 5.037227 4.599981 3.922828 15 H 4.140159 4.584403 5.288868 5.338098 3.493333 16 H 2.249652 3.317318 3.337325 2.151955 5.784929 17 O 1.186088 2.268539 3.411377 3.443710 4.892976 18 O 3.413434 2.270806 1.186155 2.441239 4.004344 19 H 3.335077 3.315915 2.250295 1.064659 5.356261 20 H 4.559220 3.609949 3.790261 4.883308 1.083248 21 H 5.472447 4.857012 5.014484 5.770260 1.088445 22 H 2.839492 2.495968 3.393586 4.138747 2.163961 23 H 4.503548 4.230498 5.018974 5.728976 2.163853 11 12 13 14 15 11 C 0.000000 12 H 3.493550 0.000000 13 H 3.931298 2.430151 0.000000 14 H 3.467569 4.269887 2.492291 0.000000 15 H 2.230185 4.988011 4.268056 2.426729 0.000000 16 H 5.186211 5.646146 4.408469 4.286539 4.937824 17 O 3.819623 5.759897 5.389962 4.756180 3.903351 18 O 4.499617 3.214485 4.260320 5.762321 6.051196 19 H 5.492374 4.273862 3.592517 4.956390 6.079915 20 H 2.163607 2.453905 4.201990 4.909888 4.341735 21 H 2.170356 2.702914 3.924255 4.247479 3.799733 22 H 1.084121 3.797660 4.280117 3.954801 2.707442 23 H 1.083454 4.342088 4.910192 4.193711 2.454989 16 17 18 19 20 16 H 0.000000 17 O 2.838010 0.000000 18 O 4.467931 4.483827 0.000000 19 H 2.657560 4.467321 2.834283 0.000000 20 H 6.151784 5.053140 3.610884 5.509670 0.000000 21 H 6.730144 5.847756 4.991307 6.299297 1.750575 22 H 4.637679 2.937832 3.936843 5.051267 2.369024 23 H 6.105596 4.403130 5.400012 6.555364 2.603570 21 22 23 21 H 0.000000 22 H 3.031632 0.000000 23 H 2.377838 1.743462 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0873006 0.6750007 0.5714806 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.0775522378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.61D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000349 0.000186 0.000340 Rot= 1.000000 0.000056 -0.000148 0.000033 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651313347 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-04 3.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.00D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.97D-08 2.84D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-10 1.90D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-12 1.54D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.89D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077622 0.000005033 0.000150589 2 6 -0.000335825 -0.000038315 0.000078499 3 6 -0.000132741 -0.000043256 0.000161981 4 6 0.000155450 0.000074283 0.000252130 5 6 -0.000263412 0.000032775 -0.000205283 6 6 -0.000128398 -0.000036601 -0.000206097 7 8 0.000007484 -0.000105813 -0.000181090 8 6 -0.000063414 -0.000037360 -0.000091336 9 6 -0.000232675 0.000031265 -0.000138250 10 6 0.000759828 0.000135507 0.000296925 11 6 0.000269267 0.000197593 0.000314480 12 1 -0.000007954 -0.000010257 0.000019430 13 1 -0.000078801 -0.000045424 0.000073997 14 1 -0.000019428 -0.000007062 0.000012041 15 1 0.000024124 0.000019062 0.000029436 16 1 -0.000032859 0.000009494 -0.000016461 17 8 -0.000192530 -0.000076838 -0.000366294 18 8 -0.000002269 -0.000084437 -0.000050702 19 1 -0.000027195 0.000004687 -0.000007568 20 1 0.000223455 -0.000047244 -0.000045227 21 1 -0.000069286 -0.000044978 -0.000118365 22 1 0.000064831 0.000051634 0.000023767 23 1 0.000004725 0.000016253 0.000013397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759828 RMS 0.000160438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 11 Maximum DWI gradient std dev = 0.102264952 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28036 NET REACTION COORDINATE UP TO THIS POINT = 19.35303 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776246 1.418849 0.518845 2 6 0 2.114378 0.704418 -0.541788 3 6 0 2.364442 -0.745512 -0.429646 4 6 0 2.019526 -1.410884 0.660256 5 6 0 -1.342677 -0.640109 -1.856404 6 6 0 -1.569820 -1.148735 -0.468498 7 8 0 -1.680502 -0.021359 0.341901 8 6 0 -1.525419 1.133551 -0.418459 9 6 0 -1.315274 0.674927 -1.827405 10 6 0 1.690805 0.784082 1.895643 11 6 0 1.328981 -0.718147 1.822315 12 1 0 1.604136 2.475545 0.443468 13 1 0 2.228206 1.163598 -1.505493 14 1 0 2.828064 -1.243970 -1.259286 15 1 0 2.180590 -2.469627 0.733640 16 1 0 -1.221329 -1.296011 -2.686186 17 8 0 -1.652381 -2.255672 -0.050617 18 8 0 -1.575470 2.226829 0.038879 19 1 0 -1.167479 1.360411 -2.628526 20 1 0 0.955588 1.302735 2.498712 21 1 0 2.656591 0.903909 2.383104 22 1 0 0.255778 -0.823680 1.708807 23 1 0 1.601026 -1.200582 2.753425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322757 0.000000 3 C 2.435172 1.475603 0.000000 4 C 2.843689 2.434832 1.322714 0.000000 5 C 4.428182 3.935378 3.973598 4.269904 0.000000 6 C 4.331684 4.124665 3.955063 3.771765 1.495519 7 O 3.748949 3.963429 4.181060 3.965140 2.308576 8 C 3.443969 3.667082 4.319957 4.494931 2.290622 9 C 3.951684 3.662813 4.184698 4.654026 1.315641 10 C 1.518487 2.475243 2.863636 2.540101 5.030724 11 C 2.542800 2.868713 2.478761 1.518920 4.547177 12 H 1.073271 2.089968 3.422806 3.914572 4.866252 13 H 2.089824 1.073560 2.195611 3.370752 4.015931 14 H 3.370263 2.195533 1.073176 2.089553 4.256322 15 H 3.915338 3.421354 2.087967 1.073436 4.740135 16 H 5.160246 4.441520 4.272327 4.659936 1.064647 17 O 5.057852 4.815792 4.308029 3.834306 2.442709 18 O 3.480977 4.033594 4.957543 5.151995 3.444650 19 H 4.309858 3.944032 4.663095 5.352865 2.151499 20 H 2.146354 3.308385 3.841284 3.446101 5.293741 21 H 2.125002 2.981406 3.273760 2.955051 6.029226 22 H 2.959184 3.294640 3.004256 2.134262 3.911456 23 H 3.447531 3.840701 3.304820 2.144931 5.498186 6 7 8 9 10 6 C 0.000000 7 O 1.392830 0.000000 8 C 2.283267 1.391408 0.000000 9 C 2.288486 2.307401 1.496539 0.000000 10 C 4.467283 3.798494 3.977598 4.786388 0.000000 11 C 3.719715 3.425511 4.073997 4.717330 1.546928 12 H 4.903171 4.127189 3.512546 4.113641 2.231002 13 H 4.565878 4.482744 3.907973 3.591473 3.464182 14 H 4.469429 4.938192 5.031144 4.601323 3.919174 15 H 4.153970 4.588628 5.295728 5.354273 3.489522 16 H 2.249728 3.317362 3.337339 2.151960 5.813817 17 O 1.186065 2.268703 3.411490 3.443694 4.919850 18 O 3.413487 2.270947 1.186135 2.441130 4.024629 19 H 3.335178 3.316010 2.250330 1.064672 5.382383 20 H 4.603447 3.654316 3.833263 4.926078 1.083161 21 H 5.496139 4.881906 5.038919 5.792801 1.088449 22 H 2.859917 2.502265 3.395390 4.149557 2.163125 23 H 4.520813 4.239628 5.028289 5.745116 2.163965 11 12 13 14 15 11 C 0.000000 12 H 3.489498 0.000000 13 H 3.927324 2.430868 0.000000 14 H 3.466987 4.269914 2.493357 0.000000 15 H 2.231173 4.987106 4.268056 2.427593 0.000000 16 H 5.211966 5.657086 4.398069 4.293755 4.964437 17 O 3.841923 5.764845 5.372804 4.749611 3.918227 18 O 4.504371 3.214879 4.240695 5.755239 6.053708 19 H 5.510236 4.285151 3.581985 4.962054 6.097780 20 H 2.163538 2.453595 4.203876 4.910643 4.341293 21 H 2.169816 2.709223 3.920732 4.231996 3.785242 22 H 1.084337 3.782068 4.262801 3.950047 2.713853 23 H 1.083384 4.341639 4.911323 4.196350 2.454772 16 17 18 19 20 16 H 0.000000 17 O 2.837777 0.000000 18 O 4.467862 4.484053 0.000000 19 H 2.657594 4.467304 2.834110 0.000000 20 H 6.194806 5.095374 3.648422 5.549712 0.000000 21 H 6.750972 5.871388 5.015561 6.320470 1.750954 22 H 4.660569 2.964328 3.930360 5.060471 2.373883 23 H 6.128962 4.422728 5.404261 6.571812 2.597704 21 22 23 21 H 0.000000 22 H 3.033669 0.000000 23 H 2.383325 1.744413 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0889156 0.6718702 0.5689893 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.5421947929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000339 0.000215 0.000360 Rot= 1.000000 0.000061 -0.000148 0.000040 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651419601 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.67D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-04 3.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.00D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.96D-08 2.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-10 1.90D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-12 1.56D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.90D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126077 0.000007649 0.000125784 2 6 -0.000264081 -0.000015403 0.000095575 3 6 -0.000152197 -0.000047619 0.000142141 4 6 0.000095512 0.000072758 0.000213233 5 6 -0.000248083 0.000027036 -0.000188061 6 6 -0.000111934 -0.000039596 -0.000189019 7 8 0.000026615 -0.000108919 -0.000164438 8 6 -0.000057950 -0.000040777 -0.000080098 9 6 -0.000223505 0.000026122 -0.000124493 10 6 0.000665404 0.000128477 0.000251366 11 6 0.000252221 0.000190454 0.000287479 12 1 0.000002123 -0.000002316 0.000015809 13 1 -0.000062512 -0.000034413 0.000064886 14 1 -0.000025375 -0.000007021 0.000013126 15 1 0.000014063 0.000012093 0.000024878 16 1 -0.000031328 0.000009432 -0.000013845 17 8 -0.000166321 -0.000078675 -0.000339065 18 8 -0.000007484 -0.000088293 -0.000038990 19 1 -0.000026705 0.000003689 -0.000005715 20 1 0.000185426 -0.000037289 -0.000040918 21 1 -0.000056548 -0.000034847 -0.000092773 22 1 0.000056249 0.000044131 0.000026175 23 1 0.000010335 0.000013327 0.000016963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665404 RMS 0.000143177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000106 at pt 11 Maximum DWI gradient std dev = 0.094875761 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 19.63339 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780986 1.420057 0.523605 2 6 0 2.106284 0.702839 -0.539288 3 6 0 2.358819 -0.746607 -0.425556 4 6 0 2.021871 -1.409198 0.668620 5 6 0 -1.351514 -0.639179 -1.863061 6 6 0 -1.573555 -1.150245 -0.475130 7 8 0 -1.679582 -0.024327 0.337860 8 6 0 -1.527407 1.131935 -0.421136 9 6 0 -1.323288 0.675780 -1.831802 10 6 0 1.712831 0.786955 1.902183 11 6 0 1.338079 -0.711730 1.831971 12 1 0 1.607324 2.476433 0.447799 13 1 0 2.208163 1.159250 -1.505625 14 1 0 2.817375 -1.246677 -1.257046 15 1 0 2.184290 -2.467532 0.744340 16 1 0 -1.234311 -1.293646 -2.694585 17 8 0 -1.656577 -2.257998 -0.059569 18 8 0 -1.575681 2.224482 0.038077 19 1 0 -1.178765 1.362675 -2.632327 20 1 0 0.991369 1.310986 2.516980 21 1 0 2.687299 0.898239 2.374154 22 1 0 0.263713 -0.807592 1.718767 23 1 0 1.607204 -1.195788 2.763022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322860 0.000000 3 C 2.435001 1.475671 0.000000 4 C 2.843191 2.434516 1.322792 0.000000 5 C 4.444005 3.938243 3.980519 4.287431 0.000000 6 C 4.342449 4.120589 3.953347 3.781839 1.495608 7 O 3.754501 3.953598 4.172910 3.965857 2.308620 8 C 3.452682 3.660846 4.316444 4.499144 2.290618 9 C 3.967166 3.665145 4.190301 4.667904 1.315633 10 C 1.518532 2.474400 2.861377 2.537769 5.059756 11 C 2.540178 2.866010 2.477812 1.519019 4.570824 12 H 1.073236 2.090200 3.422789 3.913916 4.878712 13 H 2.090042 1.073545 2.195800 3.370307 4.004174 14 H 3.369910 2.195778 1.073182 2.089839 4.256283 15 H 3.914681 3.421263 2.088229 1.073399 4.758500 16 H 5.178121 4.448689 4.284662 4.682650 1.064658 17 O 5.068039 4.812049 4.306002 3.844698 2.442586 18 O 3.485692 4.025619 4.952032 5.152047 3.444580 19 H 4.327046 3.950664 4.672624 5.368762 2.151518 20 H 2.146843 3.309630 3.842151 3.446414 5.336385 21 H 2.125613 2.977231 3.263709 2.945489 6.052244 22 H 2.948380 3.282572 2.998551 2.134446 3.932788 23 H 3.447874 3.841759 3.306617 2.145697 5.519463 6 7 8 9 10 6 C 0.000000 7 O 1.392797 0.000000 8 C 2.283284 1.391464 0.000000 9 C 2.288572 2.307494 1.496570 0.000000 10 C 4.494963 3.822794 4.001995 4.813837 0.000000 11 C 3.740671 3.436738 4.084923 4.736168 1.546424 12 H 4.911475 4.131542 3.519838 4.126429 2.231748 13 H 4.549405 4.462494 3.889903 3.579285 3.463684 14 H 4.461050 4.925494 5.023313 4.601226 3.916172 15 H 4.164583 4.589552 5.300112 5.368428 3.486339 16 H 2.249807 3.317402 3.337352 2.151965 5.843357 17 O 1.186044 2.268868 3.411606 3.443682 4.947032 18 O 3.413527 2.271081 1.186114 2.441030 4.044216 19 H 3.335285 3.316112 2.250369 1.064684 5.408749 20 H 4.646420 3.696702 3.874121 4.967195 1.083094 21 H 5.519926 4.905841 5.062806 5.815872 1.088453 22 H 2.882040 2.509344 3.398391 4.162392 2.162444 23 H 4.539266 4.249317 5.038148 5.762201 2.164132 11 12 13 14 15 11 C 0.000000 12 H 3.486088 0.000000 13 H 3.923922 2.431429 0.000000 14 H 3.466484 4.269926 2.494277 0.000000 15 H 2.232007 4.986343 4.268075 2.428339 0.000000 16 H 5.238847 5.671240 4.391008 4.299405 4.989092 17 O 3.864820 5.772808 5.357694 4.740567 3.929686 18 O 4.508813 3.219141 4.223176 5.746758 6.054022 19 H 5.528799 4.299992 3.575210 4.966816 6.114124 20 H 2.163521 2.453401 4.205349 4.911131 4.340796 21 H 2.169415 2.714385 3.917957 4.219384 3.773291 22 H 1.084557 3.769014 4.248065 3.945814 2.719104 23 H 1.083326 4.341136 4.912098 4.198577 2.454677 16 17 18 19 20 16 H 0.000000 17 O 2.837533 0.000000 18 O 4.467796 4.484273 0.000000 19 H 2.657631 4.467288 2.833957 0.000000 20 H 6.236840 5.136912 3.683637 5.588159 0.000000 21 H 6.773146 5.895261 5.038767 6.342477 1.751268 22 H 4.685937 2.992269 3.924482 5.071768 2.378024 23 H 6.153800 4.443825 5.408727 6.589169 2.593011 21 22 23 21 H 0.000000 22 H 3.035319 0.000000 23 H 2.388047 1.745317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0905082 0.6687237 0.5664579 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.9890210455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.63D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000317 0.000247 0.000371 Rot= 1.000000 0.000067 -0.000146 0.000049 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651513695 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 3.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.99D-06 4.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-08 2.87D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-10 1.91D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-12 1.58D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.90D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160751 0.000010171 0.000099254 2 6 -0.000202080 0.000003698 0.000106001 3 6 -0.000162519 -0.000047907 0.000123593 4 6 0.000039696 0.000069654 0.000181328 5 6 -0.000230523 0.000022132 -0.000169634 6 6 -0.000094621 -0.000042040 -0.000171343 7 8 0.000042110 -0.000110958 -0.000147714 8 6 -0.000050619 -0.000043283 -0.000067465 9 6 -0.000211035 0.000021812 -0.000108968 10 6 0.000578402 0.000119950 0.000212271 11 6 0.000219995 0.000183959 0.000255657 12 1 0.000010003 0.000002515 0.000011763 13 1 -0.000048523 -0.000024671 0.000055017 14 1 -0.000029740 -0.000005510 0.000015493 15 1 0.000005016 0.000007409 0.000021604 16 1 -0.000029530 0.000009529 -0.000010988 17 8 -0.000135747 -0.000079811 -0.000310409 18 8 -0.000006043 -0.000091667 -0.000024805 19 1 -0.000025791 0.000002675 -0.000003536 20 1 0.000155265 -0.000030309 -0.000037556 21 1 -0.000047256 -0.000028104 -0.000073012 22 1 0.000051061 0.000039067 0.000026302 23 1 0.000011726 0.000011691 0.000017147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578402 RMS 0.000127241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 7 Maximum DWI gradient std dev = 0.089463105 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 19.91376 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787489 1.421783 0.528418 2 6 0 2.099568 0.701588 -0.536529 3 6 0 2.352133 -0.747822 -0.421613 4 6 0 2.022389 -1.407387 0.676653 5 6 0 -1.360718 -0.638301 -1.869831 6 6 0 -1.577062 -1.152040 -0.481889 7 8 0 -1.678139 -0.027727 0.333881 8 6 0 -1.529332 1.130022 -0.423625 9 6 0 -1.331758 0.676576 -1.836130 10 6 0 1.734454 0.790386 1.908482 11 6 0 1.346757 -0.704747 1.841767 12 1 0 1.614116 2.478160 0.452323 13 1 0 2.190926 1.155415 -1.505117 14 1 0 2.804588 -1.250060 -1.255146 15 1 0 2.184493 -2.465601 0.754301 16 1 0 -1.247957 -1.291190 -2.703222 17 8 0 -1.660352 -2.260674 -0.068793 18 8 0 -1.575807 2.221751 0.037655 19 1 0 -1.190886 1.365015 -2.635994 20 1 0 1.026053 1.319976 2.533533 21 1 0 2.716556 0.893239 2.366344 22 1 0 0.271217 -0.791031 1.729999 23 1 0 1.613869 -1.190305 2.772562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322946 0.000000 3 C 2.434866 1.475732 0.000000 4 C 2.842773 2.434244 1.322855 0.000000 5 C 4.461698 3.942915 3.986802 4.303660 0.000000 6 C 4.354938 4.117830 3.950392 3.789917 1.495699 7 O 3.761582 3.944691 4.163220 3.964198 2.308659 8 C 3.463064 3.655847 4.311852 4.501531 2.290613 9 C 3.984485 3.669277 4.195333 4.680522 1.315627 10 C 1.518568 2.473716 2.859537 2.535846 5.088898 11 C 2.537964 2.863702 2.476999 1.519102 4.594649 12 H 1.073211 2.090383 3.422776 3.913373 4.894320 13 H 2.090210 1.073531 2.195969 3.369938 3.995573 14 H 3.369620 2.195995 1.073189 2.090080 4.254628 15 H 3.914127 3.421190 2.088454 1.073370 4.774266 16 H 5.197851 4.457763 4.296700 4.704489 1.064669 17 O 5.079838 4.809446 4.302701 3.853099 2.442460 18 O 3.491784 4.018578 4.945504 5.150338 3.444512 19 H 4.345969 3.959164 4.681938 5.383770 2.151539 20 H 2.147238 3.310606 3.842806 3.446621 5.377837 21 H 2.126145 2.973899 3.255548 2.937653 6.075768 22 H 2.939289 3.272297 2.993579 2.134488 3.955417 23 H 3.448090 3.842557 3.308108 2.146357 5.541181 6 7 8 9 10 6 C 0.000000 7 O 1.392759 0.000000 8 C 2.283304 1.391525 0.000000 9 C 2.288662 2.307590 1.496602 0.000000 10 C 4.522502 3.846357 4.025714 4.841149 0.000000 11 C 3.761405 3.447038 4.095151 4.754936 1.546021 12 H 4.922877 4.139136 3.530726 4.142572 2.232367 13 H 4.535314 4.444255 3.874350 3.570456 3.463274 14 H 4.450437 4.910596 5.013888 4.599873 3.913712 15 H 4.171679 4.586929 5.301746 5.380300 3.483693 16 H 2.249886 3.317437 3.337364 2.151970 5.873290 17 O 1.186025 2.269034 3.411728 3.443674 4.974262 18 O 3.413560 2.271205 1.186091 2.440942 4.062835 19 H 3.335395 3.316219 2.250410 1.064696 5.435078 20 H 4.688266 3.737302 3.912909 5.006714 1.083044 21 H 5.543532 4.928735 5.086016 5.839227 1.088458 22 H 2.904981 2.516301 3.401546 4.176204 2.161896 23 H 4.557955 4.258646 5.047696 5.779447 2.164327 11 12 13 14 15 11 C 0.000000 12 H 3.483236 0.000000 13 H 3.921027 2.431859 0.000000 14 H 3.466050 4.269930 2.495071 0.000000 15 H 2.232709 4.985709 4.268111 2.428978 0.000000 16 H 5.266249 5.688315 4.387169 4.303689 5.011529 17 O 3.887654 5.783619 5.344626 4.729108 3.937298 18 O 4.512271 3.226965 4.207790 5.736956 6.051835 19 H 5.547422 4.317966 3.572039 4.970832 6.128695 20 H 2.163537 2.453292 4.206507 4.911451 4.340304 21 H 2.169122 2.718607 3.915767 4.209117 3.763453 22 H 1.084769 3.758117 4.235553 3.942051 2.723380 23 H 1.083280 4.340638 4.912630 4.200454 2.454663 16 17 18 19 20 16 H 0.000000 17 O 2.837284 0.000000 18 O 4.467734 4.484486 0.000000 19 H 2.657668 4.467274 2.833825 0.000000 20 H 6.277970 5.177830 3.716488 5.625021 0.000000 21 H 6.796292 5.918985 5.060841 6.365065 1.751529 22 H 4.712908 3.021004 3.918212 5.084110 2.381552 23 H 6.179355 4.465368 5.412566 6.606723 2.589241 21 22 23 21 H 0.000000 22 H 3.036672 0.000000 23 H 2.392088 1.746158 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0920926 0.6656414 0.5639493 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.4369340698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000285 0.000282 0.000374 Rot= 1.000000 0.000074 -0.000142 0.000059 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651596882 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.11D-04 3.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-06 4.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-08 2.89D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-10 1.91D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.60D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.91D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183734 0.000012271 0.000072375 2 6 -0.000150206 0.000018530 0.000110718 3 6 -0.000166345 -0.000044960 0.000106065 4 6 -0.000010049 0.000065474 0.000155781 5 6 -0.000210559 0.000018233 -0.000150733 6 6 -0.000077556 -0.000043866 -0.000153856 7 8 0.000053020 -0.000111844 -0.000131584 8 6 -0.000042483 -0.000044821 -0.000054194 9 6 -0.000195277 0.000018402 -0.000092437 10 6 0.000500064 0.000110724 0.000179100 11 6 0.000179900 0.000178310 0.000222160 12 1 0.000016054 0.000004311 0.000007685 13 1 -0.000036852 -0.000016548 0.000045208 14 1 -0.000032703 -0.000002987 0.000018297 15 1 -0.000002922 0.000005224 0.000019321 16 1 -0.000027382 0.000009726 -0.000008065 17 8 -0.000104552 -0.000080121 -0.000282164 18 8 -0.000000880 -0.000094488 -0.000009465 19 1 -0.000024399 0.000001689 -0.000001173 20 1 0.000131901 -0.000026001 -0.000035405 21 1 -0.000041271 -0.000023793 -0.000058116 22 1 0.000048266 0.000035628 0.000024890 23 1 0.000010497 0.000010910 0.000015594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500064 RMS 0.000112946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 7 Maximum DWI gradient std dev = 0.086606812 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28036 NET REACTION COORDINATE UP TO THIS POINT = 20.19412 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795657 1.424022 0.533120 2 6 0 2.094227 0.700661 -0.533640 3 6 0 2.344436 -0.749141 -0.417801 4 6 0 2.020903 -1.405424 0.684333 5 6 0 -1.370117 -0.637460 -1.876620 6 6 0 -1.580249 -1.154135 -0.488719 7 8 0 -1.676215 -0.031585 0.330024 8 6 0 -1.531121 1.127799 -0.425819 9 6 0 -1.340516 0.677327 -1.840266 10 6 0 1.755590 0.794335 1.914434 11 6 0 1.354586 -0.697114 1.851465 12 1 0 1.624353 2.480704 0.456797 13 1 0 2.176511 1.152063 -1.504160 14 1 0 2.789959 -1.254100 -1.253431 15 1 0 2.181030 -2.463797 0.763603 16 1 0 -1.262022 -1.288609 -2.712001 17 8 0 -1.663552 -2.263720 -0.078238 18 8 0 -1.575743 2.218610 0.037749 19 1 0 -1.203600 1.367457 -2.639374 20 1 0 1.059725 1.329786 2.548445 21 1 0 2.744433 0.888579 2.359477 22 1 0 0.277887 -0.773645 1.741919 23 1 0 1.620170 -1.184141 2.781885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323016 0.000000 3 C 2.434759 1.475788 0.000000 4 C 2.842423 2.434015 1.322906 0.000000 5 C 4.480924 3.949157 3.992308 4.318248 0.000000 6 C 4.368958 4.116316 3.946163 3.795720 1.495787 7 O 3.770138 3.936792 4.152079 3.960006 2.308691 8 C 3.474876 3.652016 4.306148 4.501837 2.290608 9 C 4.003260 3.674952 4.199653 4.691544 1.315622 10 C 1.518598 2.473158 2.858037 2.534261 5.117828 11 C 2.536099 2.861742 2.476303 1.519170 4.618028 12 H 1.073194 2.090526 3.422768 3.912930 4.912701 13 H 2.090340 1.073519 2.196122 3.369638 3.989948 14 H 3.369383 2.196186 1.073197 2.090282 4.251452 15 H 3.913665 3.421135 2.088651 1.073349 4.787163 16 H 5.219059 4.468429 4.308238 4.725074 1.064679 17 O 5.093067 4.807894 4.298048 3.859196 2.442336 18 O 3.499014 4.012397 4.937901 5.146606 3.444448 19 H 4.366173 3.969181 4.690835 5.397529 2.151561 20 H 2.147560 3.311380 3.843311 3.446759 5.418061 21 H 2.126607 2.971230 3.248908 2.931221 6.099413 22 H 2.931648 3.263561 2.989249 2.134416 3.978478 23 H 3.448225 3.843164 3.309347 2.146922 5.562584 6 7 8 9 10 6 C 0.000000 7 O 1.392719 0.000000 8 C 2.283329 1.391590 0.000000 9 C 2.288755 2.307684 1.496634 0.000000 10 C 4.549670 3.869081 4.048512 4.867990 0.000000 11 C 3.781348 3.455933 4.104100 4.773001 1.545700 12 H 4.937158 4.149870 3.544909 4.161624 2.232884 13 H 4.523595 4.428177 3.861339 3.564802 3.462936 14 H 4.437736 4.893729 5.003011 4.597348 3.911697 15 H 4.175014 4.580609 5.300411 5.389626 3.481499 16 H 2.249963 3.317466 3.337375 2.151973 5.903265 17 O 1.186007 2.269198 3.411855 3.443668 5.001297 18 O 3.413590 2.271321 1.186066 2.440865 4.080231 19 H 3.335507 3.316324 2.250451 1.064706 5.460993 20 H 4.729026 3.776254 3.949624 5.044565 1.083008 21 H 5.566667 4.950507 5.108372 5.862531 1.088465 22 H 2.928001 2.522423 3.403981 4.190059 2.161464 23 H 4.576072 4.266868 5.056191 5.796119 2.164527 11 12 13 14 15 11 C 0.000000 12 H 3.480862 0.000000 13 H 3.918575 2.432183 0.000000 14 H 3.465676 4.269927 2.495757 0.000000 15 H 2.233299 4.985189 4.268163 2.429525 0.000000 16 H 5.293555 5.707904 4.386259 4.306642 5.031450 17 O 3.909881 5.797080 5.333564 4.715313 3.940753 18 O 4.514182 3.238041 4.194569 5.725925 6.046911 19 H 5.565466 4.338538 3.572150 4.974125 6.141212 20 H 2.163573 2.453245 4.207422 4.911664 4.339845 21 H 2.168910 2.722064 3.914032 4.200744 3.755352 22 H 1.084960 3.749039 4.224943 3.938713 2.726842 23 H 1.083241 4.340178 4.912997 4.202033 2.454698 16 17 18 19 20 16 H 0.000000 17 O 2.837037 0.000000 18 O 4.467676 4.484690 0.000000 19 H 2.657701 4.467261 2.833714 0.000000 20 H 6.318132 5.218140 3.746905 5.660170 0.000000 21 H 6.819950 5.942203 5.081666 6.387864 1.751746 22 H 4.740665 3.049996 3.910720 5.096553 2.384570 23 H 6.204895 4.486493 5.415058 6.623774 2.586198 21 22 23 21 H 0.000000 22 H 3.037798 0.000000 23 H 2.395531 1.746928 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0936780 0.6626978 0.5615260 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.9038817373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000247 0.000318 0.000367 Rot= 1.000000 0.000081 -0.000137 0.000071 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651670453 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.09D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.90D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.91D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.62D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197169 0.000013637 0.000046097 2 6 -0.000107837 0.000029032 0.000110931 3 6 -0.000166041 -0.000039848 0.000089546 4 6 -0.000052565 0.000060749 0.000135418 5 6 -0.000188347 0.000015376 -0.000131991 6 6 -0.000061479 -0.000044981 -0.000137110 7 8 0.000059441 -0.000111568 -0.000116291 8 6 -0.000034310 -0.000045428 -0.000040945 9 6 -0.000176586 0.000015800 -0.000075666 10 6 0.000430424 0.000101222 0.000150896 11 6 0.000138009 0.000173367 0.000189375 12 1 0.000020597 0.000003357 0.000003826 13 1 -0.000027317 -0.000010125 0.000035919 14 1 -0.000034595 0.000000155 0.000021035 15 1 -0.000009760 0.000005481 0.000017690 16 1 -0.000024893 0.000009952 -0.000005277 17 8 -0.000075581 -0.000079476 -0.000255561 18 8 0.000005306 -0.000096569 0.000005907 19 1 -0.000022565 0.000000795 0.000001184 20 1 0.000113730 -0.000023709 -0.000034149 21 1 -0.000037810 -0.000021025 -0.000046863 22 1 0.000047048 0.000033121 0.000022591 23 1 0.000007961 0.000010685 0.000013439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430424 RMS 0.000100438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 7 Maximum DWI gradient std dev = 0.086399626 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28034 NET REACTION COORDINATE UP TO THIS POINT = 20.47446 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805360 1.426743 0.537539 2 6 0 2.090219 0.700030 -0.530761 3 6 0 2.335769 -0.750557 -0.414128 4 6 0 2.017297 -1.403286 0.691638 5 6 0 -1.379472 -0.636632 -1.883322 6 6 0 -1.583038 -1.156529 -0.495557 7 8 0 -1.673881 -0.035911 0.326345 8 6 0 -1.532714 1.125268 -0.427613 9 6 0 -1.349330 0.678055 -1.844079 10 6 0 1.776133 0.798762 1.919928 11 6 0 1.361241 -0.688778 1.860874 12 1 0 1.637830 2.484003 0.460976 13 1 0 2.164883 1.149134 -1.502952 14 1 0 2.773700 -1.258778 -1.251802 15 1 0 2.173820 -2.462076 0.772319 16 1 0 -1.276151 -1.285866 -2.720808 17 8 0 -1.666083 -2.267140 -0.087853 18 8 0 -1.575438 2.215049 0.038481 19 1 0 -1.216574 1.370036 -2.642302 20 1 0 1.092383 1.340448 2.561732 21 1 0 2.770929 0.884033 2.353382 22 1 0 0.283430 -0.755215 1.754065 23 1 0 1.625475 -1.177294 2.790860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323073 0.000000 3 C 2.434674 1.475839 0.000000 4 C 2.842135 2.433828 1.322950 0.000000 5 C 4.501250 3.956621 3.996815 4.330846 0.000000 6 C 4.384271 4.115929 3.940621 3.799044 1.495870 7 O 3.780091 3.929974 4.139603 3.953221 2.308716 8 C 3.487857 3.649262 4.299309 4.499877 2.290604 9 C 4.023022 3.681818 4.203052 4.700641 1.315618 10 C 1.518623 2.472706 2.856816 2.532957 5.146155 11 C 2.534539 2.860090 2.475713 1.519225 4.640392 12 H 1.073186 2.090636 3.422763 3.912572 4.933378 13 H 2.090437 1.073510 2.196262 3.369400 3.986992 14 H 3.369191 2.196355 1.073206 2.090452 4.246731 15 H 3.913285 3.421100 2.088823 1.073333 4.796933 16 H 5.241258 4.480238 4.318946 4.743983 1.064689 17 O 5.107525 4.807294 4.292004 3.862790 2.442214 18 O 3.507176 4.007039 4.929220 5.140691 3.444389 19 H 4.387105 3.980250 4.699022 5.409657 2.151581 20 H 2.147823 3.311998 3.843703 3.446853 5.456870 21 H 2.127003 2.969091 3.243510 2.925949 6.122738 22 H 2.925261 3.256172 2.985494 2.134254 4.001237 23 H 3.448308 3.843631 3.310373 2.147401 5.583011 6 7 8 9 10 6 C 0.000000 7 O 1.392680 0.000000 8 C 2.283364 1.391661 0.000000 9 C 2.288850 2.307774 1.496664 0.000000 10 C 4.576217 3.890859 4.070138 4.893959 0.000000 11 C 3.800045 3.463089 4.111316 4.789792 1.545444 12 H 4.954031 4.163596 3.562036 4.183044 2.233318 13 H 4.514183 4.414383 3.850863 3.562019 3.462657 14 H 4.423068 4.875134 4.990808 4.593636 3.910049 15 H 4.174439 4.570555 5.295967 5.396160 3.479687 16 H 2.250034 3.317487 3.337385 2.151975 5.932836 17 O 1.185991 2.269361 3.411988 3.443666 5.027901 18 O 3.413619 2.271426 1.186040 2.440800 4.096186 19 H 3.335617 3.316426 2.250489 1.064716 5.486035 20 H 4.768626 3.813600 3.984172 5.080541 1.082983 21 H 5.589040 4.971068 5.129666 5.885375 1.088473 22 H 2.950518 2.527222 3.405043 4.203190 2.161138 23 H 4.592986 4.273446 5.063055 5.811579 2.164721 11 12 13 14 15 11 C 0.000000 12 H 3.478902 0.000000 13 H 3.916515 2.432421 0.000000 14 H 3.465356 4.269920 2.496352 0.000000 15 H 2.233791 4.984769 4.268229 2.429989 0.000000 16 H 5.320166 5.729481 4.387837 4.308132 5.048535 17 O 3.931089 5.812953 5.324447 4.699281 3.939893 18 O 4.514135 3.252066 4.183562 5.713782 6.039118 19 H 5.582333 4.361064 3.575076 4.976588 6.151380 20 H 2.163619 2.453244 4.208149 4.911807 4.339435 21 H 2.168759 2.724889 3.912656 4.193924 3.748699 22 H 1.085126 3.741526 4.215990 3.935766 2.729610 23 H 1.083209 4.339771 4.913253 4.203354 2.454762 16 17 18 19 20 16 H 0.000000 17 O 2.836794 0.000000 18 O 4.467623 4.484885 0.000000 19 H 2.657729 4.467249 2.833624 0.000000 20 H 6.357099 5.257769 3.774784 5.693340 0.000000 21 H 6.843589 5.964612 5.101105 6.410400 1.751925 22 H 4.768477 3.078828 3.901421 5.108301 2.387161 23 H 6.229744 4.506563 5.415665 6.639682 2.583740 21 22 23 21 H 0.000000 22 H 3.038744 0.000000 23 H 2.398441 1.747621 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0952667 0.6599593 0.5592468 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.4060165079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000205 0.000355 0.000353 Rot= 1.000000 0.000089 -0.000129 0.000084 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651735692 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 2.92D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.92D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.64D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.93D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202961 0.000014195 0.000021376 2 6 -0.000074126 0.000035315 0.000107661 3 6 -0.000163382 -0.000033605 0.000074327 4 6 -0.000087216 0.000055875 0.000118953 5 6 -0.000164373 0.000013601 -0.000113997 6 6 -0.000046885 -0.000045504 -0.000121354 7 8 0.000061791 -0.000110073 -0.000101876 8 6 -0.000026716 -0.000045174 -0.000028209 9 6 -0.000155649 0.000013868 -0.000059388 10 6 0.000369065 0.000091776 0.000126784 11 6 0.000098404 0.000168778 0.000158803 12 1 0.000023980 -0.000000020 0.000000378 13 1 -0.000019618 -0.000005365 0.000027437 14 1 -0.000035685 0.000003641 0.000023460 15 1 -0.000015492 0.000007997 0.000016426 16 1 -0.000022077 0.000010089 -0.000002861 17 8 -0.000050527 -0.000077689 -0.000231267 18 8 0.000010582 -0.000097761 0.000020409 19 1 -0.000020335 0.000000045 0.000003330 20 1 0.000099366 -0.000022769 -0.000033366 21 1 -0.000036010 -0.000019124 -0.000038234 22 1 0.000046913 0.000031077 0.000019920 23 1 0.000005028 0.000010827 0.000011287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369065 RMS 0.000089710 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= -0.0000034016 Current lowest Hessian eigenvalue = 0.0000002318 Pt 98 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 9 Maximum DWI gradient std dev = 0.088656709 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28032 NET REACTION COORDINATE UP TO THIS POINT = 20.75478 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.816428 1.429884 0.541508 2 6 0 2.087465 0.699644 -0.528036 3 6 0 2.326177 -0.752069 -0.410620 4 6 0 2.011546 -1.400957 0.698548 5 6 0 -1.388497 -0.635791 -1.889828 6 6 0 -1.585364 -1.159207 -0.502336 7 8 0 -1.671242 -0.040692 0.322899 8 6 0 -1.534071 1.122445 -0.428916 9 6 0 -1.357926 0.678787 -1.847444 10 6 0 1.795961 0.803622 1.924858 11 6 0 1.366515 -0.679727 1.869845 12 1 0 1.654275 2.487957 0.464629 13 1 0 2.155942 1.146540 -1.501692 14 1 0 2.755995 -1.264067 -1.250205 15 1 0 2.162914 -2.460387 0.780516 16 1 0 -1.289904 -1.282925 -2.729517 17 8 0 -1.667909 -2.270919 -0.097589 18 8 0 -1.574906 2.211078 0.039948 19 1 0 -1.229394 1.372781 -2.644620 20 1 0 1.123964 1.351942 2.573376 21 1 0 2.795994 0.879471 2.347906 22 1 0 0.287670 -0.735658 1.766096 23 1 0 1.629377 -1.169759 2.799391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323116 0.000000 3 C 2.434608 1.475887 0.000000 4 C 2.841900 2.433680 1.322989 0.000000 5 C 4.522162 3.964868 4.000048 4.341136 0.000000 6 C 4.400590 4.116511 3.933742 3.799780 1.495947 7 O 3.791336 3.924292 4.125950 3.943901 2.308733 8 C 3.501726 3.647480 4.291346 4.495568 2.290600 9 C 4.043237 3.689443 4.205286 4.707521 1.315616 10 C 1.518644 2.472342 2.855829 2.531892 5.173443 11 C 2.533251 2.858718 2.475218 1.519267 4.661241 12 H 1.073183 2.090717 3.422759 3.912290 4.955778 13 H 2.090507 1.073503 2.196391 3.369220 3.986277 14 H 3.369036 2.196503 1.073215 2.090594 4.240361 15 H 3.912977 3.421082 2.088973 1.073324 4.803375 16 H 5.263862 4.492629 4.328410 4.760791 1.064698 17 O 5.122987 4.807532 4.284579 3.863814 2.442097 18 O 3.516101 4.002499 4.919522 5.132561 3.444335 19 H 4.408140 3.991815 4.706148 5.419786 2.151600 20 H 2.148038 3.312489 3.844010 3.446917 5.493973 21 H 2.127341 2.967389 3.239154 2.921659 6.145273 22 H 2.919981 3.249984 2.982260 2.134017 4.023095 23 H 3.448357 3.843993 3.311218 2.147801 5.601916 6 7 8 9 10 6 C 0.000000 7 O 1.392646 0.000000 8 C 2.283409 1.391735 0.000000 9 C 2.288944 2.307857 1.496690 0.000000 10 C 4.601883 3.911603 4.090356 4.918623 0.000000 11 C 3.817163 3.468339 4.116494 4.804829 1.545243 12 H 4.973137 4.180098 3.581703 4.206202 2.233681 13 H 4.506945 4.402952 3.842867 3.561686 3.462430 14 H 4.406552 4.855072 4.977411 4.588652 3.908712 15 H 4.169936 4.556873 5.288394 5.399713 3.478207 16 H 2.250098 3.317500 3.337393 2.151974 5.961497 17 O 1.185975 2.269523 3.412126 3.443667 5.053859 18 O 3.413649 2.271521 1.186011 2.440747 4.110543 19 H 3.335724 3.316519 2.250520 1.064724 5.509704 20 H 4.806905 3.849319 4.016413 5.114349 1.082964 21 H 5.610382 4.990346 5.149683 5.907308 1.088480 22 H 2.972109 2.530441 3.404315 4.215010 2.160910 23 H 4.608262 4.278071 5.067895 5.825305 2.164899 11 12 13 14 15 11 C 0.000000 12 H 3.477307 0.000000 13 H 3.914806 2.432588 0.000000 14 H 3.465086 4.269910 2.496865 0.000000 15 H 2.234197 4.984436 4.268307 2.430381 0.000000 16 H 5.345516 5.752418 4.391322 4.307902 5.062480 17 O 3.951002 5.830943 5.317177 4.681154 3.934740 18 O 4.511899 3.268735 4.174820 5.700687 6.028459 19 H 5.597493 4.384814 3.580219 4.978020 6.158935 20 H 2.163670 2.453279 4.208723 4.911905 4.339081 21 H 2.168652 2.727175 3.911572 4.188408 3.743281 22 H 1.085265 3.735388 4.208509 3.933182 2.731776 23 H 1.083182 4.339426 4.913433 4.204449 2.454841 16 17 18 19 20 16 H 0.000000 17 O 2.836559 0.000000 18 O 4.467574 4.485071 0.000000 19 H 2.657752 4.467237 2.833553 0.000000 20 H 6.394526 5.296578 3.800035 5.724178 0.000000 21 H 6.866640 5.985970 5.119044 6.432139 1.752070 22 H 4.795704 3.107191 3.889990 5.118731 2.389386 23 H 6.253306 4.525168 5.414057 6.653896 2.581763 21 22 23 21 H 0.000000 22 H 3.039545 0.000000 23 H 2.400870 1.748234 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0968540 0.6574797 0.5571636 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.9567905749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000164 0.000391 0.000332 Rot= 1.000000 0.000098 -0.000120 0.000096 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651793815 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.96D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-08 2.94D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.92D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-12 1.65D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.93D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202705 0.000013939 -0.000000982 2 6 -0.000048000 0.000037736 0.000101864 3 6 -0.000159358 -0.000027048 0.000060772 4 6 -0.000113893 0.000051183 0.000105255 5 6 -0.000139382 0.000012843 -0.000097237 6 6 -0.000034066 -0.000045406 -0.000106758 7 8 0.000060601 -0.000107378 -0.000088271 8 6 -0.000020112 -0.000044194 -0.000016409 9 6 -0.000133373 0.000012396 -0.000044268 10 6 0.000315584 0.000082629 0.000106078 11 6 0.000063570 0.000164179 0.000131271 12 1 0.000026376 -0.000005379 -0.000002520 13 1 -0.000013512 -0.000002193 0.000020043 14 1 -0.000036184 0.000007244 0.000025502 15 1 -0.000020122 0.000012404 0.000015316 16 1 -0.000019022 0.000010047 -0.000001010 17 8 -0.000030082 -0.000074753 -0.000209448 18 8 0.000013809 -0.000097865 0.000033422 19 1 -0.000017815 -0.000000507 0.000005071 20 1 0.000087805 -0.000022642 -0.000032742 21 1 -0.000035235 -0.000017660 -0.000031532 22 1 0.000047463 0.000029206 0.000017208 23 1 0.000002244 0.000011220 0.000009374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315584 RMS 0.000080633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 7 Maximum DWI gradient std dev = 0.093252203 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28032 NET REACTION COORDINATE UP TO THIS POINT = 21.03510 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828648 1.433357 0.544884 2 6 0 2.085840 0.699428 -0.525595 3 6 0 2.315723 -0.753683 -0.407309 4 6 0 2.003721 -1.398431 0.705053 5 6 0 -1.396886 -0.634903 -1.896035 6 6 0 -1.587183 -1.162131 -0.508995 7 8 0 -1.668428 -0.045889 0.319730 8 6 0 -1.535179 1.119360 -0.429657 9 6 0 -1.366018 0.679552 -1.850254 10 6 0 1.814970 0.808858 1.929136 11 6 0 1.370323 -0.669991 1.878275 12 1 0 1.673336 2.492424 0.467554 13 1 0 2.149501 1.144164 -1.500560 14 1 0 2.737026 -1.269932 -1.248618 15 1 0 2.148511 -2.458678 0.788261 16 1 0 -1.302806 -1.279756 -2.738003 17 8 0 -1.669045 -2.275019 -0.107394 18 8 0 -1.574214 2.206730 0.042210 19 1 0 -1.241622 1.375721 -2.646197 20 1 0 1.154390 1.364195 2.583368 21 1 0 2.819580 0.874838 2.342909 22 1 0 0.290548 -0.715011 1.777774 23 1 0 1.631678 -1.161548 2.807416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323149 0.000000 3 C 2.434555 1.475931 0.000000 4 C 2.841712 2.433568 1.323025 0.000000 5 C 4.543111 3.973402 4.001734 4.348880 0.000000 6 C 4.417592 4.117861 3.925538 3.797939 1.496015 7 O 3.803736 3.919770 4.111328 3.932241 2.308741 8 C 3.516199 3.646550 4.282317 4.488948 2.290596 9 C 4.063349 3.697356 4.206123 4.711979 1.315614 10 C 1.518663 2.472054 2.855042 2.531033 5.199268 11 C 2.532205 2.857598 2.474809 1.519298 4.680180 12 H 1.073185 2.090774 3.422756 3.912073 4.979255 13 H 2.090556 1.073499 2.196510 3.369091 3.987273 14 H 3.368912 2.196631 1.073223 2.090713 4.232214 15 H 3.912733 3.421079 2.089104 1.073318 4.806395 16 H 5.286240 4.504979 4.336200 4.775127 1.064705 17 O 5.139200 4.808471 4.275838 3.862342 2.441984 18 O 3.525657 3.998794 4.908943 5.122320 3.444287 19 H 4.428643 4.003290 4.711866 5.427619 2.151618 20 H 2.148214 3.312879 3.844250 3.446960 5.529055 21 H 2.127623 2.966051 3.235685 2.918210 6.166567 22 H 2.915691 3.244877 2.979500 2.133718 4.043603 23 H 3.448387 3.844276 3.311907 2.148129 5.618896 6 7 8 9 10 6 C 0.000000 7 O 1.392616 0.000000 8 C 2.283463 1.391812 0.000000 9 C 2.289036 2.307931 1.496711 0.000000 10 C 4.626437 3.931265 4.108991 4.941578 0.000000 11 C 3.832505 3.471681 4.119498 4.817754 1.545086 12 H 4.994037 4.199080 3.603450 4.230415 2.233983 13 H 4.501668 4.393890 3.837228 3.563289 3.462248 14 H 4.388331 4.833841 4.962978 4.582295 3.907643 15 H 4.161648 4.539834 5.277808 5.400200 3.477016 16 H 2.250152 3.317504 3.337397 2.151971 5.988741 17 O 1.185961 2.269681 3.412269 3.443671 5.078987 18 O 3.413681 2.271604 1.185982 2.440704 4.123239 19 H 3.335827 3.316604 2.250544 1.064731 5.531524 20 H 4.843682 3.883387 4.046238 5.145697 1.082952 21 H 5.630467 5.008314 5.168253 5.927899 1.088487 22 H 2.992508 2.532036 3.401610 4.225116 2.160775 23 H 4.621649 4.280651 5.070519 5.836927 2.165056 11 12 13 14 15 11 C 0.000000 12 H 3.476035 0.000000 13 H 3.913413 2.432696 0.000000 14 H 3.464861 4.269895 2.497303 0.000000 15 H 2.234527 4.984181 4.268393 2.430708 0.000000 16 H 5.369119 5.776015 4.396029 4.305648 5.073064 17 O 3.969477 5.850691 5.311593 4.661121 3.925514 18 O 4.507433 3.287722 4.168362 5.686845 6.015090 19 H 5.610529 4.409018 3.586895 4.978187 6.163693 20 H 2.163723 2.453340 4.209173 4.911973 4.338784 21 H 2.168578 2.728996 3.910729 4.184007 3.738930 22 H 1.085376 3.730472 4.202347 3.930934 2.733411 23 H 1.083161 4.339147 4.913564 4.205347 2.454924 16 17 18 19 20 16 H 0.000000 17 O 2.836332 0.000000 18 O 4.467530 4.485247 0.000000 19 H 2.657768 4.467226 2.833500 0.000000 20 H 6.430029 5.334403 3.822647 5.752335 0.000000 21 H 6.888541 6.006108 5.135424 6.452552 1.752185 22 H 4.821820 3.134882 3.876350 5.127400 2.391297 23 H 6.275096 4.542103 5.410120 6.665994 2.580189 21 22 23 21 H 0.000000 22 H 3.040231 0.000000 23 H 2.402862 1.748767 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984312 0.6552948 0.5553162 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.5659667278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000126 0.000424 0.000306 Rot= 1.000000 0.000106 -0.000110 0.000108 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651845908 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.06D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-06 4.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.90D-08 2.95D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.93D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-12 1.67D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197741 0.000012927 -0.000020357 2 6 -0.000028349 0.000036915 0.000094397 3 6 -0.000154406 -0.000020790 0.000049173 4 6 -0.000132861 0.000046900 0.000093463 5 6 -0.000114279 0.000012965 -0.000082065 6 6 -0.000023151 -0.000044659 -0.000093406 7 8 0.000056475 -0.000103532 -0.000075451 8 6 -0.000014743 -0.000042636 -0.000005878 9 6 -0.000110783 0.000011202 -0.000030822 10 6 0.000269491 0.000073996 0.000088283 11 6 0.000034735 0.000159228 0.000107123 12 1 0.000027888 -0.000012109 -0.000004782 13 1 -0.000008770 -0.000000466 0.000013970 14 1 -0.000036220 0.000010753 0.000027150 15 1 -0.000023658 0.000018132 0.000014220 16 1 -0.000015850 0.000009776 0.000000175 17 8 -0.000014203 -0.000070768 -0.000189946 18 8 0.000014552 -0.000096744 0.000044524 19 1 -0.000015142 -0.000000841 0.000006295 20 1 0.000078386 -0.000022960 -0.000032145 21 1 -0.000035090 -0.000016383 -0.000026312 22 1 0.000048336 0.000027347 0.000014638 23 1 -0.000000101 0.000011747 0.000007755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269491 RMS 0.000072983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 7 Maximum DWI gradient std dev = 0.100093927 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28033 NET REACTION COORDINATE UP TO THIS POINT = 21.31543 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841786 1.437051 0.547558 2 6 0 2.085186 0.699293 -0.523543 3 6 0 2.304491 -0.755407 -0.404224 4 6 0 1.993991 -1.395715 0.711160 5 6 0 -1.404360 -0.633938 -1.901859 6 6 0 -1.588479 -1.165253 -0.515479 7 8 0 -1.665587 -0.051445 0.316867 8 6 0 -1.536054 1.116062 -0.429798 9 6 0 -1.373348 0.680380 -1.852435 10 6 0 1.833092 0.814404 1.932702 11 6 0 1.372693 -0.659633 1.886109 12 1 0 1.694591 2.497237 0.469596 13 1 0 2.145290 1.141876 -1.499711 14 1 0 2.716980 -1.276323 -1.247033 15 1 0 2.130949 -2.456900 0.795624 16 1 0 -1.314406 -1.276337 -2.746158 17 8 0 -1.669545 -2.279383 -0.117217 18 8 0 -1.573475 2.202056 0.045283 19 1 0 -1.252851 1.378876 -2.646945 20 1 0 1.183609 1.377094 2.591733 21 1 0 2.841676 0.870125 2.338253 22 1 0 0.292116 -0.693403 1.788955 23 1 0 1.632360 -1.152691 2.814908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323173 0.000000 3 C 2.434514 1.475970 0.000000 4 C 2.841565 2.433489 1.323059 0.000000 5 C 4.563562 3.981732 4.001655 4.353959 0.000000 6 C 4.434947 4.119759 3.916066 3.793659 1.496076 7 O 3.817133 3.916401 4.095981 3.918551 2.308740 8 C 3.531014 3.646349 4.272334 4.480181 2.290590 9 C 4.082843 3.705100 4.205389 4.713933 1.315612 10 C 1.518681 2.471830 2.854426 2.530351 5.223280 11 C 2.531373 2.856703 2.474479 1.519319 4.696955 12 H 1.073191 2.090811 3.422752 3.911913 5.003154 13 H 2.090586 1.073497 2.196616 3.369007 3.989393 14 H 3.368815 2.196739 1.073232 2.090811 4.222191 15 H 3.912544 3.421089 2.089217 1.073315 4.806040 16 H 5.307785 4.516675 4.341939 4.786730 1.064711 17 O 5.155895 4.809950 4.265893 3.858572 2.441876 18 O 3.535749 3.995955 4.897679 5.110201 3.444244 19 H 4.448035 4.014120 4.715893 5.432974 2.151634 20 H 2.148359 3.313186 3.844437 3.446990 5.561852 21 H 2.127856 2.965019 3.232972 2.915481 6.186241 22 H 2.912281 3.240734 2.977169 2.133369 4.062472 23 H 3.448405 3.844497 3.312462 2.148393 5.633708 6 7 8 9 10 6 C 0.000000 7 O 1.392592 0.000000 8 C 2.283525 1.391891 0.000000 9 C 2.289125 2.307995 1.496726 0.000000 10 C 4.649708 3.949857 4.125960 4.962508 0.000000 11 C 3.846014 3.473264 4.120355 4.828363 1.544967 12 H 5.016249 4.220177 3.626791 4.255002 2.234231 13 H 4.498065 4.387112 3.833754 3.566259 3.462104 14 H 4.368580 4.811757 4.947694 4.574492 3.906804 15 H 4.149879 4.519858 5.264469 5.397670 3.476074 16 H 2.250196 3.317500 3.337397 2.151965 6.014123 17 O 1.185947 2.269836 3.412415 3.443677 5.103151 18 O 3.413714 2.271675 1.185953 2.440673 4.134323 19 H 3.335924 3.316678 2.250559 1.064736 5.551112 20 H 4.878807 3.915821 4.073616 5.174366 1.082945 21 H 5.649144 5.025008 5.185278 5.946788 1.088493 22 H 3.011594 2.532145 3.396945 4.233294 2.160730 23 H 4.633081 4.281286 5.070918 5.846240 2.165189 11 12 13 14 15 11 C 0.000000 12 H 3.475047 0.000000 13 H 3.912303 2.432756 0.000000 14 H 3.464678 4.269877 2.497672 0.000000 15 H 2.234788 4.983991 4.268484 2.430976 0.000000 16 H 5.390614 5.799568 4.401236 4.301098 5.080199 17 O 3.986492 5.871785 5.307473 4.639420 3.912614 18 O 4.500867 3.308689 4.164156 5.672495 5.999303 19 H 5.621173 4.432942 3.594395 4.976886 6.165595 20 H 2.163773 2.453423 4.209521 4.912023 4.338544 21 H 2.168526 2.730416 3.910085 4.180558 3.735496 22 H 1.085462 3.726638 4.197360 3.928994 2.734581 23 H 1.083144 4.338932 4.913662 4.206073 2.455006 16 17 18 19 20 16 H 0.000000 17 O 2.836116 0.000000 18 O 4.467490 4.485413 0.000000 19 H 2.657779 4.467216 2.833464 0.000000 20 H 6.463269 5.371101 3.842717 5.777550 0.000000 21 H 6.908802 6.024936 5.150272 6.471180 1.752271 22 H 4.846439 3.161794 3.860635 5.134051 2.392942 23 H 6.294773 4.557342 5.403936 6.675711 2.578953 21 22 23 21 H 0.000000 22 H 3.040823 0.000000 23 H 2.404461 1.749222 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0999881 0.6534199 0.5537281 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.2388622794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000096 0.000452 0.000277 Rot= 1.000000 0.000115 -0.000099 0.000119 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651892878 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 7.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-02 4.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.05D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.94D-06 4.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.90D-08 2.96D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.94D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-12 1.69D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.91D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189307 0.000011231 -0.000036391 2 6 -0.000014180 0.000033647 0.000085994 3 6 -0.000148672 -0.000015267 0.000039687 4 6 -0.000144689 0.000043077 0.000082982 5 6 -0.000089985 0.000013787 -0.000068671 6 6 -0.000014169 -0.000043322 -0.000081280 7 8 0.000050084 -0.000098626 -0.000063514 8 6 -0.000010734 -0.000040601 0.000003174 9 6 -0.000088864 0.000010173 -0.000019358 10 6 0.000230120 0.000066022 0.000073051 11 6 0.000012104 0.000153621 0.000086309 12 1 0.000028586 -0.000019468 -0.000006419 13 1 -0.000005204 0.000000082 0.000009293 14 1 -0.000035811 0.000014005 0.000028433 15 1 -0.000026054 0.000024508 0.000013105 16 1 -0.000012669 0.000009280 0.000000730 17 8 -0.000002398 -0.000065836 -0.000172453 18 8 0.000012935 -0.000094395 0.000053416 19 1 -0.000012428 -0.000000981 0.000006992 20 1 0.000070658 -0.000023496 -0.000031579 21 1 -0.000035297 -0.000015159 -0.000022250 22 1 0.000049236 0.000025438 0.000012325 23 1 -0.000001876 0.000012280 0.000006424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230120 RMS 0.000066489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 7 Maximum DWI gradient std dev = 0.109058777 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 21.59578 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855603 1.440849 0.549462 2 6 0 2.085321 0.699144 -0.521952 3 6 0 2.292586 -0.757251 -0.401376 4 6 0 1.982600 -1.392820 0.716896 5 6 0 -1.410695 -0.632865 -1.907246 6 6 0 -1.589262 -1.168514 -0.521751 7 8 0 -1.662870 -0.057286 0.314320 8 6 0 -1.536737 1.112604 -0.429336 9 6 0 -1.379711 0.681301 -1.853953 10 6 0 1.850313 0.820188 1.935532 11 6 0 1.373749 -0.648741 1.893338 12 1 0 1.717591 2.502216 0.470658 13 1 0 2.142975 1.139538 -1.499256 14 1 0 2.696047 -1.283183 -1.245450 15 1 0 2.110677 -2.455006 0.802688 16 1 0 -1.324328 -1.272654 -2.753905 17 8 0 -1.669488 -2.283947 -0.127017 18 8 0 -1.572822 2.197118 0.049145 19 1 0 -1.262749 1.382259 -2.646826 20 1 0 1.211625 1.390506 2.598538 21 1 0 2.862323 0.865352 2.333808 22 1 0 0.292510 -0.671013 1.799573 23 1 0 1.631545 -1.143236 2.821879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323188 0.000000 3 C 2.434480 1.476003 0.000000 4 C 2.841451 2.433436 1.323092 0.000000 5 C 4.583057 3.989413 3.999676 4.356387 0.000000 6 C 4.452344 4.121979 3.905428 3.787183 1.496129 7 O 3.831365 3.914138 4.080172 3.903225 2.308732 8 C 3.545950 3.646756 4.261555 4.469533 2.290582 9 C 4.101290 3.712276 4.202996 4.713425 1.315611 10 C 1.518696 2.471661 2.853955 2.529818 5.245234 11 C 2.530726 2.856004 2.474217 1.519332 4.711457 12 H 1.073199 2.090829 3.422746 3.911799 5.026862 13 H 2.090602 1.073496 2.196710 3.368959 3.992047 14 H 3.368740 2.196829 1.073241 2.090892 4.210252 15 H 3.912400 3.421108 2.089314 1.073314 4.802500 16 H 5.327973 4.527174 4.345353 4.795484 1.064716 17 O 5.172813 4.811797 4.254891 3.852796 2.441774 18 O 3.546316 3.994006 4.885964 5.096525 3.444206 19 H 4.465849 4.023842 4.718045 5.435805 2.151648 20 H 2.148477 3.313425 3.844583 3.447011 5.592198 21 H 2.128044 2.964241 3.230894 2.913359 6.204021 22 H 2.909639 3.237435 2.975217 2.132979 4.079567 23 H 3.448417 3.844670 3.312904 2.148601 5.646267 6 7 8 9 10 6 C 0.000000 7 O 1.392574 0.000000 8 C 2.283594 1.391969 0.000000 9 C 2.289211 2.308051 1.496734 0.000000 10 C 4.671600 3.967460 4.141281 4.981218 0.000000 11 C 3.857753 3.473352 4.119233 4.836605 1.544878 12 H 5.039287 4.242995 3.651254 4.279349 2.234432 13 H 4.495799 4.382454 3.832197 3.570029 3.461994 14 H 4.347501 4.789141 4.931764 4.565225 3.906160 15 H 4.135063 4.497468 5.248748 5.392307 3.475345 16 H 2.250232 3.317490 3.337393 2.151957 6.037313 17 O 1.185935 2.269987 3.412562 3.443686 5.126281 18 O 3.413747 2.271732 1.185924 2.440650 4.143940 19 H 3.336015 3.316741 2.250565 1.064739 5.568220 20 H 4.912204 3.946704 4.098626 5.200256 1.082941 21 H 5.666343 5.040532 5.200752 5.963730 1.088498 22 H 3.029376 2.531037 3.390497 4.239496 2.160768 23 H 4.642639 4.280223 5.069243 5.853204 2.165296 11 12 13 14 15 11 C 0.000000 12 H 3.474302 0.000000 13 H 3.911438 2.432777 0.000000 14 H 3.464532 4.269854 2.497976 0.000000 15 H 2.234988 4.983855 4.268576 2.431193 0.000000 16 H 5.409783 5.822432 4.406246 4.294061 5.083952 17 O 4.002127 5.893799 5.304541 4.616310 3.896570 18 O 4.492465 3.331302 4.162111 5.657890 5.981492 19 H 5.629314 4.455944 3.602053 4.973983 6.164718 20 H 2.163820 2.453523 4.209788 4.912063 4.338356 21 H 2.168489 2.731495 3.909606 4.177911 3.732838 22 H 1.085526 3.723742 4.193398 3.927328 2.735350 23 H 1.083131 4.338775 4.913739 4.206651 2.455084 16 17 18 19 20 16 H 0.000000 17 O 2.835911 0.000000 18 O 4.467455 4.485568 0.000000 19 H 2.657785 4.467207 2.833443 0.000000 20 H 6.494006 5.406575 3.860463 5.799692 0.000000 21 H 6.927044 6.042437 5.163700 6.487690 1.752334 22 H 4.869322 3.187904 3.843129 5.138601 2.394364 23 H 6.312155 4.570998 5.395738 6.682948 2.577996 21 22 23 21 H 0.000000 22 H 3.041343 0.000000 23 H 2.405713 1.749605 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1015151 0.6518495 0.5524055 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.9763089176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_exo.chk" B after Tr= 0.000073 0.000475 0.000246 Rot= 1.000000 0.000123 -0.000088 0.000129 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651935434 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 8.03D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.05D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.94D-06 4.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-08 2.98D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.94D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-12 1.70D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178312 0.000008852 -0.000049215 2 6 -0.000004387 0.000028893 0.000077441 3 6 -0.000142033 -0.000010673 0.000032207 4 6 -0.000150194 0.000039738 0.000073540 5 6 -0.000067316 0.000015033 -0.000057035 6 6 -0.000006991 -0.000041372 -0.000070381 7 8 0.000042233 -0.000092809 -0.000052638 8 6 -0.000007988 -0.000038168 0.000010609 9 6 -0.000068437 0.000009244 -0.000009939 10 6 0.000196606 0.000058691 0.000060083 11 6 -0.000004556 0.000147176 0.000068644 12 1 0.000028509 -0.000026724 -0.000007499 13 1 -0.000002606 -0.000000224 0.000005955 14 1 -0.000035031 0.000016856 0.000029385 15 1 -0.000027390 0.000030795 0.000011962 16 1 -0.000009639 0.000008640 0.000000819 17 8 0.000005986 -0.000060157 -0.000156578 18 8 0.000009358 -0.000090900 0.000059945 19 1 -0.000009831 -0.000000981 0.000007254 20 1 0.000064249 -0.000024128 -0.000031069 21 1 -0.000035684 -0.000013941 -0.000019098 22 1 0.000049903 0.000023445 0.000010273 23 1 -0.000003075 0.000012713 0.000005333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196606 RMS 0.000060868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 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 48 Maximum DWI gradient std dev = 0.119889797 at pt 565 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28038 NET REACTION COORDINATE UP TO THIS POINT = 21.87615 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001445 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04834 -21.87615 2 -0.04830 -21.59578 3 -0.04825 -21.31543 4 -0.04820 -21.03510 5 -0.04814 -20.75478 6 -0.04808 -20.47446 7 -0.04801 -20.19412 8 -0.04792 -19.91376 9 -0.04783 -19.63339 10 -0.04772 -19.35303 11 -0.04760 -19.07267 12 -0.04747 -18.79232 13 -0.04732 -18.51197 14 -0.04716 -18.23160 15 -0.04698 -17.95120 16 -0.04680 -17.67077 17 -0.04660 -17.39032 18 -0.04641 -17.10986 19 -0.04622 -16.82940 20 -0.04604 -16.54896 21 -0.04586 -16.26854 22 -0.04571 -15.98818 23 -0.04556 -15.70793 24 -0.04544 -15.42782 25 -0.04532 -15.14783 26 -0.04521 -14.86780 27 -0.04511 -14.58763 28 -0.04500 -14.30730 29 -0.04490 -14.02688 30 -0.04479 -13.74640 31 -0.04468 -13.46591 32 -0.04457 -13.18542 33 -0.04445 -12.90493 34 -0.04433 -12.62445 35 -0.04420 -12.34398 36 -0.04406 -12.06350 37 -0.04392 -11.78302 38 -0.04376 -11.50253 39 -0.04359 -11.22203 40 -0.04341 -10.94152 41 -0.04321 -10.66100 42 -0.04299 -10.38046 43 -0.04276 -10.09992 44 -0.04250 -9.81936 45 -0.04222 -9.53881 46 -0.04191 -9.25824 47 -0.04157 -8.97768 48 -0.04120 -8.69711 49 -0.04080 -8.41654 50 -0.04037 -8.13596 51 -0.03989 -7.85539 52 -0.03937 -7.57482 53 -0.03881 -7.29424 54 -0.03820 -7.01367 55 -0.03754 -6.73309 56 -0.03682 -6.45252 57 -0.03604 -6.17195 58 -0.03520 -5.89138 59 -0.03429 -5.61081 60 -0.03330 -5.33024 61 -0.03224 -5.04968 62 -0.03108 -4.76912 63 -0.02984 -4.48856 64 -0.02849 -4.20800 65 -0.02704 -3.92744 66 -0.02548 -3.64688 67 -0.02380 -3.36632 68 -0.02199 -3.08577 69 -0.02006 -2.80521 70 -0.01800 -2.52466 71 -0.01581 -2.24412 72 -0.01352 -1.96358 73 -0.01113 -1.68305 74 -0.00869 -1.40253 75 -0.00627 -1.12201 76 -0.00398 -0.84151 77 -0.00199 -0.56101 78 -0.00056 -0.28053 79 0.00000 0.00000 80 -0.00069 0.28058 81 -0.00293 0.56110 82 -0.00689 0.84164 83 -0.01248 1.12220 84 -0.01948 1.40275 85 -0.02756 1.68329 86 -0.03641 1.96384 87 -0.04570 2.24438 88 -0.05518 2.52492 89 -0.06461 2.80546 90 -0.07374 3.08599 91 -0.08238 3.36653 92 -0.09031 3.64705 93 -0.09733 3.92755 94 -0.10323 4.20800 95 -0.10784 4.48830 96 -0.11105 4.76812 97 -0.11290 5.04590 98 -0.11380 5.31809 99 -0.11429 5.59424 100 -0.11464 5.87339 101 -0.11488 6.15347 102 -0.11504 6.43358 103 -0.11512 6.71301 -------------------------------------------------------------------------- Total number of points: 102 Total number of gradient calculations: 103 Total number of Hessian calculations: 103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855603 1.440849 0.549462 2 6 0 2.085321 0.699144 -0.521952 3 6 0 2.292586 -0.757251 -0.401376 4 6 0 1.982600 -1.392820 0.716896 5 6 0 -1.410695 -0.632865 -1.907246 6 6 0 -1.589262 -1.168514 -0.521751 7 8 0 -1.662870 -0.057286 0.314320 8 6 0 -1.536737 1.112604 -0.429336 9 6 0 -1.379711 0.681301 -1.853953 10 6 0 1.850313 0.820188 1.935532 11 6 0 1.373749 -0.648741 1.893338 12 1 0 1.717591 2.502216 0.470658 13 1 0 2.142975 1.139538 -1.499256 14 1 0 2.696047 -1.283183 -1.245450 15 1 0 2.110677 -2.455006 0.802688 16 1 0 -1.324328 -1.272654 -2.753905 17 8 0 -1.669488 -2.283947 -0.127017 18 8 0 -1.572822 2.197118 0.049145 19 1 0 -1.262749 1.382259 -2.646826 20 1 0 1.211625 1.390506 2.598538 21 1 0 2.862323 0.865352 2.333808 22 1 0 0.292510 -0.671013 1.799573 23 1 0 1.631545 -1.143236 2.821879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323188 0.000000 3 C 2.434480 1.476003 0.000000 4 C 2.841451 2.433436 1.323092 0.000000 5 C 4.583057 3.989413 3.999676 4.356387 0.000000 6 C 4.452344 4.121979 3.905428 3.787183 1.496129 7 O 3.831365 3.914138 4.080172 3.903225 2.308732 8 C 3.545950 3.646756 4.261555 4.469533 2.290582 9 C 4.101290 3.712276 4.202996 4.713425 1.315611 10 C 1.518696 2.471661 2.853955 2.529818 5.245234 11 C 2.530726 2.856004 2.474217 1.519332 4.711457 12 H 1.073199 2.090829 3.422746 3.911799 5.026862 13 H 2.090602 1.073496 2.196710 3.368959 3.992047 14 H 3.368740 2.196829 1.073241 2.090892 4.210252 15 H 3.912400 3.421108 2.089314 1.073314 4.802500 16 H 5.327973 4.527174 4.345353 4.795484 1.064716 17 O 5.172813 4.811797 4.254891 3.852796 2.441774 18 O 3.546316 3.994006 4.885964 5.096525 3.444206 19 H 4.465849 4.023842 4.718045 5.435805 2.151648 20 H 2.148477 3.313425 3.844583 3.447011 5.592198 21 H 2.128044 2.964241 3.230894 2.913359 6.204021 22 H 2.909639 3.237435 2.975217 2.132979 4.079567 23 H 3.448417 3.844670 3.312904 2.148601 5.646267 6 7 8 9 10 6 C 0.000000 7 O 1.392574 0.000000 8 C 2.283594 1.391969 0.000000 9 C 2.289211 2.308051 1.496734 0.000000 10 C 4.671600 3.967460 4.141281 4.981218 0.000000 11 C 3.857753 3.473352 4.119233 4.836605 1.544878 12 H 5.039287 4.242995 3.651254 4.279349 2.234432 13 H 4.495799 4.382454 3.832197 3.570029 3.461994 14 H 4.347501 4.789141 4.931764 4.565225 3.906160 15 H 4.135063 4.497468 5.248748 5.392307 3.475345 16 H 2.250232 3.317490 3.337393 2.151957 6.037313 17 O 1.185935 2.269987 3.412562 3.443686 5.126281 18 O 3.413747 2.271732 1.185924 2.440650 4.143940 19 H 3.336015 3.316741 2.250565 1.064739 5.568220 20 H 4.912204 3.946704 4.098626 5.200256 1.082941 21 H 5.666343 5.040532 5.200752 5.963730 1.088498 22 H 3.029376 2.531037 3.390497 4.239496 2.160768 23 H 4.642639 4.280223 5.069243 5.853204 2.165296 11 12 13 14 15 11 C 0.000000 12 H 3.474302 0.000000 13 H 3.911438 2.432777 0.000000 14 H 3.464532 4.269854 2.497976 0.000000 15 H 2.234988 4.983855 4.268576 2.431193 0.000000 16 H 5.409783 5.822432 4.406246 4.294061 5.083952 17 O 4.002127 5.893799 5.304541 4.616310 3.896570 18 O 4.492465 3.331302 4.162111 5.657890 5.981492 19 H 5.629314 4.455944 3.602053 4.973983 6.164718 20 H 2.163820 2.453523 4.209788 4.912063 4.338356 21 H 2.168489 2.731495 3.909606 4.177911 3.732838 22 H 1.085526 3.723742 4.193398 3.927328 2.735350 23 H 1.083131 4.338775 4.913739 4.206651 2.455084 16 17 18 19 20 16 H 0.000000 17 O 2.835911 0.000000 18 O 4.467455 4.485568 0.000000 19 H 2.657785 4.467207 2.833443 0.000000 20 H 6.494006 5.406575 3.860463 5.799692 0.000000 21 H 6.927044 6.042437 5.163700 6.487690 1.752334 22 H 4.869322 3.187904 3.843129 5.138601 2.394364 23 H 6.312155 4.570998 5.395738 6.682948 2.577996 21 22 23 21 H 0.000000 22 H 3.041343 0.000000 23 H 2.405713 1.749605 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1015151 0.6518495 0.5524055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.54530 -20.50156 -20.50067 -11.37643 -11.37554 Alpha occ. eigenvalues -- -11.25369 -11.25349 -11.17215 -11.17105 -11.16859 Alpha occ. eigenvalues -- -11.16697 -11.16445 -11.16129 -1.52811 -1.46689 Alpha occ. eigenvalues -- -1.41535 -1.16036 -1.13210 -1.01397 -1.00439 Alpha occ. eigenvalues -- -0.95611 -0.85758 -0.84910 -0.82807 -0.80123 Alpha occ. eigenvalues -- -0.73067 -0.69915 -0.69447 -0.68165 -0.67017 Alpha occ. eigenvalues -- -0.66860 -0.63957 -0.61018 -0.60156 -0.58627 Alpha occ. eigenvalues -- -0.58428 -0.57843 -0.54030 -0.51190 -0.49534 Alpha occ. eigenvalues -- -0.49267 -0.47018 -0.46170 -0.44588 -0.44259 Alpha occ. eigenvalues -- -0.42632 -0.30461 Alpha virt. eigenvalues -- 0.03205 0.13316 0.21694 0.25079 0.26028 Alpha virt. eigenvalues -- 0.26654 0.26905 0.30266 0.31722 0.32177 Alpha virt. eigenvalues -- 0.33256 0.35003 0.35942 0.36581 0.37884 Alpha virt. eigenvalues -- 0.38558 0.40842 0.42014 0.43807 0.44723 Alpha virt. eigenvalues -- 0.46605 0.54200 0.54357 0.55325 0.64986 Alpha virt. eigenvalues -- 0.65893 0.68791 0.73787 0.82900 0.86708 Alpha virt. eigenvalues -- 0.88137 0.91666 0.93165 0.94767 0.96469 Alpha virt. eigenvalues -- 0.97399 0.99364 1.00785 1.03119 1.03543 Alpha virt. eigenvalues -- 1.05198 1.06783 1.07119 1.08052 1.11422 Alpha virt. eigenvalues -- 1.11545 1.12685 1.13429 1.16837 1.18804 Alpha virt. eigenvalues -- 1.20303 1.22710 1.25857 1.27889 1.30437 Alpha virt. eigenvalues -- 1.31386 1.31929 1.33769 1.37298 1.39880 Alpha virt. eigenvalues -- 1.41855 1.43262 1.44248 1.46302 1.50819 Alpha virt. eigenvalues -- 1.55958 1.57812 1.66639 1.71742 1.73609 Alpha virt. eigenvalues -- 1.74859 1.77816 1.81075 1.85464 1.88014 Alpha virt. eigenvalues -- 1.88084 1.92002 1.96463 1.98773 2.00004 Alpha virt. eigenvalues -- 2.06774 2.12860 2.22949 2.28266 2.31105 Alpha virt. eigenvalues -- 2.50549 2.62683 3.50678 3.76599 3.92289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301273 0.528852 -0.100503 -0.002957 -0.000146 0.000025 2 C 0.528852 5.264443 0.334951 -0.101648 -0.000329 0.000163 3 C -0.100503 0.334951 5.256120 0.531174 0.000318 0.000404 4 C -0.002957 -0.101648 0.531174 5.298908 0.000081 0.001207 5 C -0.000146 -0.000329 0.000318 0.000081 5.831075 0.169809 6 C 0.000025 0.000163 0.000404 0.001207 0.169809 4.350750 7 O -0.000129 -0.000123 0.000041 -0.000114 -0.101188 0.187924 8 C 0.002381 0.000470 0.000045 -0.000038 -0.075757 -0.084625 9 C -0.000095 0.000502 -0.000204 -0.000070 0.192183 -0.076341 10 C 0.278027 -0.096972 0.002064 -0.081284 0.000004 0.000017 11 C -0.079572 0.002658 -0.096338 0.275960 -0.000053 -0.000275 12 H 0.404034 -0.041617 0.002623 -0.000184 -0.000001 0.000000 13 H -0.036869 0.401779 -0.032367 0.001961 0.000055 -0.000001 14 H 0.001905 -0.032193 0.401808 -0.035781 -0.000002 -0.000001 15 H -0.000189 0.002687 -0.041675 0.404497 0.000000 0.000005 16 H -0.000001 -0.000005 0.000014 0.000004 0.380602 -0.019098 17 O 0.000001 0.000001 -0.000070 -0.000077 -0.078601 0.567954 18 O -0.000228 -0.000235 0.000001 0.000002 0.004514 -0.001366 19 H 0.000008 0.000040 -0.000005 0.000000 -0.022027 0.002230 20 H -0.043730 0.003679 -0.000445 0.003918 0.000000 -0.000001 21 H -0.055230 -0.001059 0.001905 0.003391 0.000000 0.000000 22 H 0.003114 0.001651 -0.000851 -0.051443 0.000163 0.000187 23 H 0.004004 -0.000473 0.003798 -0.044289 0.000000 0.000004 7 8 9 10 11 12 1 C -0.000129 0.002381 -0.000095 0.278027 -0.079572 0.404034 2 C -0.000123 0.000470 0.000502 -0.096972 0.002658 -0.041617 3 C 0.000041 0.000045 -0.000204 0.002064 -0.096338 0.002623 4 C -0.000114 -0.000038 -0.000070 -0.081284 0.275960 -0.000184 5 C -0.101188 -0.075757 0.192183 0.000004 -0.000053 -0.000001 6 C 0.187924 -0.084625 -0.076341 0.000017 -0.000275 0.000000 7 O 8.610277 0.191334 -0.101803 -0.000002 -0.002224 0.000001 8 C 0.191334 4.345041 0.168112 -0.000114 0.000154 0.000111 9 C -0.101803 0.168112 5.835210 0.000002 -0.000014 -0.000015 10 C -0.000002 -0.000114 0.000002 5.420605 0.265551 -0.030275 11 C -0.002224 0.000154 -0.000014 0.265551 5.456463 0.001975 12 H 0.000001 0.000111 -0.000015 -0.030275 0.001975 0.431346 13 H -0.000001 -0.000008 0.000273 0.002174 0.000098 -0.001875 14 H 0.000000 0.000001 -0.000001 0.000099 0.002109 -0.000035 15 H -0.000002 0.000000 0.000000 0.002041 -0.030657 0.000001 16 H 0.001075 0.002232 -0.021917 0.000000 0.000001 0.000000 17 O -0.043382 -0.001388 0.004481 0.000001 -0.000052 0.000000 18 O -0.043034 0.566271 -0.078935 -0.000018 0.000003 0.000228 19 H 0.001082 -0.018882 0.380505 0.000000 0.000000 0.000000 20 H -0.000012 0.000026 0.000002 0.391824 -0.039545 -0.002179 21 H 0.000000 0.000003 0.000000 0.381365 -0.045436 0.000642 22 H 0.010348 -0.000031 0.000059 -0.043778 0.369945 -0.000030 23 H 0.000019 0.000000 0.000000 -0.040638 0.390400 -0.000019 13 14 15 16 17 18 1 C -0.036869 0.001905 -0.000189 -0.000001 0.000001 -0.000228 2 C 0.401779 -0.032193 0.002687 -0.000005 0.000001 -0.000235 3 C -0.032367 0.401808 -0.041675 0.000014 -0.000070 0.000001 4 C 0.001961 -0.035781 0.404497 0.000004 -0.000077 0.000002 5 C 0.000055 -0.000002 0.000000 0.380602 -0.078601 0.004514 6 C -0.000001 -0.000001 0.000005 -0.019098 0.567954 -0.001366 7 O -0.000001 0.000000 -0.000002 0.001075 -0.043382 -0.043034 8 C -0.000008 0.000001 0.000000 0.002232 -0.001388 0.566271 9 C 0.000273 -0.000001 0.000000 -0.021917 0.004481 -0.078935 10 C 0.002174 0.000099 0.002041 0.000000 0.000001 -0.000018 11 C 0.000098 0.002109 -0.030657 0.000001 -0.000052 0.000003 12 H -0.001875 -0.000035 0.000001 0.000000 0.000000 0.000228 13 H 0.444343 -0.000532 -0.000036 0.000000 0.000000 -0.000002 14 H -0.000532 0.438541 -0.001911 0.000001 0.000000 0.000000 15 H -0.000036 -0.001911 0.435146 0.000000 0.000012 0.000000 16 H 0.000000 0.000001 0.000000 0.349807 -0.001712 -0.000002 17 O 0.000000 0.000000 0.000012 -0.001712 8.102907 -0.000001 18 O -0.000002 0.000000 0.000000 -0.000002 -0.000001 8.107188 19 H 0.000025 0.000000 0.000000 0.000126 -0.000002 -0.001717 20 H -0.000030 0.000000 -0.000018 0.000000 0.000000 0.000048 21 H -0.000055 -0.000007 -0.000027 0.000000 0.000000 0.000000 22 H -0.000006 -0.000048 0.000590 -0.000002 0.000123 -0.000078 23 H 0.000000 -0.000030 -0.002371 0.000000 -0.000002 0.000000 19 20 21 22 23 1 C 0.000008 -0.043730 -0.055230 0.003114 0.004004 2 C 0.000040 0.003679 -0.001059 0.001651 -0.000473 3 C -0.000005 -0.000445 0.001905 -0.000851 0.003798 4 C 0.000000 0.003918 0.003391 -0.051443 -0.044289 5 C -0.022027 0.000000 0.000000 0.000163 0.000000 6 C 0.002230 -0.000001 0.000000 0.000187 0.000004 7 O 0.001082 -0.000012 0.000000 0.010348 0.000019 8 C -0.018882 0.000026 0.000003 -0.000031 0.000000 9 C 0.380505 0.000002 0.000000 0.000059 0.000000 10 C 0.000000 0.391824 0.381365 -0.043778 -0.040638 11 C 0.000000 -0.039545 -0.045436 0.369945 0.390400 12 H 0.000000 -0.002179 0.000642 -0.000030 -0.000019 13 H 0.000025 -0.000030 -0.000055 -0.000006 0.000000 14 H 0.000000 0.000000 -0.000007 -0.000048 -0.000030 15 H 0.000000 -0.000018 -0.000027 0.000590 -0.002371 16 H 0.000126 0.000000 0.000000 -0.000002 0.000000 17 O -0.000002 0.000000 0.000000 0.000123 -0.000002 18 O -0.001717 0.000048 0.000000 -0.000078 0.000000 19 H 0.350676 0.000000 0.000000 -0.000001 0.000000 20 H 0.000000 0.484313 -0.023767 -0.002763 -0.000899 21 H 0.000000 -0.023767 0.509736 0.003180 -0.002972 22 H -0.000001 -0.002763 0.003180 0.471150 -0.020851 23 H 0.000000 -0.000899 -0.002972 -0.020851 0.493821 Mulliken charges: 1 1 C -0.203975 2 C -0.267220 3 C -0.262811 4 C -0.203217 5 C -0.300697 6 C 0.901028 7 O -0.710088 8 C 0.904661 9 C -0.301933 10 C -0.450694 11 C -0.471151 12 H 0.235268 13 H 0.221074 14 H 0.226077 15 H 0.231907 16 H 0.308878 17 O -0.550192 18 O -0.552639 19 H 0.307944 20 H 0.229580 21 H 0.228332 22 H 0.259370 23 H 0.220498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031293 2 C -0.046146 3 C -0.036734 4 C 0.028690 5 C 0.008181 6 C 0.901028 7 O -0.710088 8 C 0.904661 9 C 0.006010 10 C 0.007218 11 C 0.008717 17 O -0.550192 18 O -0.552639 APT charges: 1 1 C -0.326979 2 C -0.523682 3 C -0.671315 4 C -0.589204 5 C -0.738827 6 C 0.104634 7 O -0.533600 8 C 0.177612 9 C -0.734777 10 C -1.370525 11 C -0.741172 12 H 0.557927 13 H 0.499193 14 H 0.615469 15 H 0.639048 16 H 0.768335 17 O 0.133321 18 O 0.079616 19 H 0.747780 20 H 0.434607 21 H 0.624866 22 H 0.210519 23 H 0.637152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.230948 2 C -0.024488 3 C -0.055846 4 C 0.049844 5 C 0.029508 6 C 0.104634 7 O -0.533600 8 C 0.177612 9 C 0.013003 10 C -0.311052 11 C 0.106500 17 O 0.133321 18 O 0.079616 Electronic spatial extent (au): = 2268.4090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4566 Y= 0.2092 Z= -4.1646 Tot= 4.1948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5509 YY= -84.2730 ZZ= -65.1719 XY= -1.1276 XZ= 7.0084 YZ= -0.5574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8856 YY= -7.6077 ZZ= 11.4934 XY= -1.1276 XZ= 7.0084 YZ= -0.5574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.4269 YYY= 1.7970 ZZZ= -20.5118 XYY= 13.3243 XXY= -2.1372 XXZ= -11.4641 XZZ= -14.0790 YZZ= -0.5953 YYZ= -7.9868 XYZ= 0.7468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1534.4731 YYYY= -855.5827 ZZZZ= -679.1179 XXXY= -23.9785 XXXZ= -244.3918 YYYX= -25.2397 YYYZ= -15.8264 ZZZX= -215.2012 ZZZY= -9.2567 XXYY= -399.9198 XXZZ= -352.1356 YYZZ= -227.5919 XXYZ= 0.2148 YYXZ= -65.0165 ZZXY= -4.9806 N-N= 7.669763089176D+02 E-N=-2.951210424794D+03 KE= 6.042757991594D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.962 -1.098 117.906 -8.208 1.026 85.852 This type of calculation cannot be archived. CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 1 hours 18 minutes 5.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 13:25:22 2013.