Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6388. 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 02-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\exo_IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=10,22=1,42=50,44=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; ------- exo_IRC ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3725 -1.36279 0.10706 C 1.37252 1.36282 0.10724 C 2.29778 0.69885 -0.65435 C 2.29777 -0.69874 -0.65444 H 1.24275 -2.42278 -0.00703 H 1.24276 2.42282 -0.00675 H 2.8522 1.22531 -1.40742 H 2.85221 -1.22512 -1.40755 C 0.94122 -0.77947 1.44143 H -0.01077 -1.17803 1.75619 H 1.66974 -1.12407 2.16756 C 0.94111 0.77934 1.4415 H 1.66954 1.12393 2.16771 H -0.01094 1.17775 1.75626 C -1.43781 -1.14449 -0.20515 C -0.38592 -0.68656 -1.14246 C -0.38594 0.68659 -1.14248 C -1.43779 1.14452 -0.20516 O -1.96716 -0.00002 0.39263 H -0.07608 -1.32045 -1.93796 H -0.07611 1.3205 -1.93797 O -1.81688 -2.23912 0.07229 O -1.81694 2.23911 0.0723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 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 1.372496 -1.362791 0.107064 2 6 0 1.372515 1.362824 0.107241 3 6 0 2.297780 0.698854 -0.654348 4 6 0 2.297769 -0.698741 -0.654441 5 1 0 1.242745 -2.422781 -0.007028 6 1 0 1.242763 2.422822 -0.006755 7 1 0 2.852200 1.225314 -1.407417 8 1 0 2.852208 -1.225115 -1.407551 9 6 0 0.941224 -0.779474 1.441432 10 1 0 -0.010768 -1.178025 1.756194 11 1 0 1.669740 -1.124071 2.167556 12 6 0 0.941110 0.779337 1.441497 13 1 0 1.669541 1.123930 2.167706 14 1 0 -0.010942 1.177747 1.756264 15 6 0 -1.437813 -1.144489 -0.205146 16 6 0 -0.385921 -0.686559 -1.142464 17 6 0 -0.385940 0.686591 -1.142481 18 6 0 -1.437791 1.144518 -0.205165 19 8 0 -1.967159 -0.000022 0.392633 20 1 0 -0.076081 -1.320449 -1.937959 21 1 0 -0.076109 1.320504 -1.937968 22 8 0 -1.816885 -2.239122 0.072294 23 8 0 -1.816940 2.239106 0.072301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725615 0.000000 3 C 2.384592 1.370033 0.000000 4 C 1.370030 2.384597 1.397595 0.000000 5 H 1.073979 3.789552 3.358084 2.122389 0.000000 6 H 3.789545 1.073977 2.122382 3.358078 4.845603 7 H 3.343869 2.121925 1.073151 2.139241 4.226113 8 H 2.121923 3.343877 2.139243 1.073148 2.446679 9 C 1.518813 2.560375 2.901379 2.497883 2.211201 10 H 2.160368 3.329930 3.829202 3.371976 2.495930 11 H 2.095463 3.243129 3.417694 2.922156 2.568616 12 C 2.560375 1.518817 2.497919 2.901413 3.527431 13 H 3.243187 2.095426 2.922219 3.417794 4.182198 14 H 3.329879 2.160436 3.372031 3.829211 4.200564 15 C 2.836013 3.779173 4.189792 3.788817 2.976353 16 C 2.260673 2.975539 3.059392 2.727730 2.637468 17 C 2.975471 2.260810 2.727779 3.059350 3.689183 18 C 3.779127 2.836032 3.788783 4.189733 4.466560 19 O 3.618285 3.618318 4.446831 4.446817 4.041408 20 H 2.506450 3.671680 3.370528 2.769315 2.585137 21 H 3.671605 2.506628 2.769382 3.370473 4.413625 22 O 3.307766 4.811186 5.107855 4.453234 3.066163 23 O 4.811172 3.307827 4.453237 5.107831 5.576842 6 7 8 9 10 6 H 0.000000 7 H 2.446665 0.000000 8 H 4.226108 2.450429 0.000000 9 C 3.527446 3.973279 3.459358 0.000000 10 H 4.200646 4.897046 4.267099 1.078984 0.000000 11 H 4.182151 4.438271 3.766939 1.084776 1.730965 12 C 2.211215 3.459403 3.973310 1.558812 2.199176 13 H 2.568568 3.767023 4.438375 2.163531 2.879545 14 H 2.496042 4.267168 4.897050 2.199194 2.355772 15 C 4.466604 5.046349 4.456069 2.916208 2.425786 16 C 3.689268 3.769733 3.293295 2.906280 2.963865 17 C 2.637621 3.293322 3.769680 3.253816 3.466968 18 C 2.976373 4.456003 5.046284 3.474585 3.358203 19 O 4.041446 5.288464 5.288460 3.188450 2.659785 20 H 4.413726 3.916276 2.977465 3.570413 3.697474 21 H 2.585365 2.977506 3.916192 4.106728 4.460241 22 O 5.576864 5.999351 5.001857 3.407678 2.687657 23 O 3.066233 5.001821 5.999311 4.312055 4.215986 11 12 13 14 15 11 H 0.000000 12 C 2.163568 0.000000 13 H 2.248001 1.084775 0.000000 14 H 2.879621 1.078987 1.730955 0.000000 15 C 3.909862 3.474452 4.520155 3.357956 0.000000 16 C 3.920891 3.253723 4.296512 3.466824 1.481465 17 C 4.296588 2.906305 3.920919 2.963880 2.310387 18 C 4.520293 2.916166 3.909789 2.425738 2.289007 19 O 4.200104 3.188345 4.199969 2.659589 1.395475 20 H 4.465614 4.106641 5.087108 4.460102 2.210863 21 H 5.087166 3.570487 4.465702 3.697564 3.306524 22 O 4.217821 4.311884 5.277881 4.215706 1.191172 23 O 5.278067 3.407707 4.217807 2.687721 3.416055 16 17 18 19 20 16 C 0.000000 17 C 1.373150 0.000000 18 C 2.310369 1.481435 0.000000 19 O 2.308282 2.308304 1.395552 0.000000 20 H 1.063311 2.181057 3.306493 3.278926 0.000000 21 H 2.181080 1.063315 2.210827 3.278957 2.640953 22 O 2.435928 3.476072 3.416097 2.266885 2.813445 23 O 3.476059 2.435931 1.191161 2.266908 4.443216 21 22 23 21 H 0.000000 22 O 4.443241 0.000000 23 O 2.813451 4.478228 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): 1.2022622 0.9009523 0.6866285 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 824.2983728694 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) = -605.603591247 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= 1.29D-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= 1.51D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-06 1.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-08 1.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-10 1.18D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.21D-13 1.01D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-15 5.66D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52373 -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 -11.19401 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63097 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51823 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28734 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41115 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56539 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72615 0.83613 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94385 0.98047 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07983 1.10521 1.11757 Alpha virt. eigenvalues -- 1.13164 1.16327 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29435 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32036 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42167 1.43182 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70221 1.76960 1.77255 Alpha virt. eigenvalues -- 1.82425 1.88870 1.90564 1.93180 1.93625 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00682 2.02865 2.09145 Alpha virt. eigenvalues -- 2.14258 2.16492 2.32311 2.43098 2.51572 Alpha virt. eigenvalues -- 2.64007 3.29746 3.57301 3.74201 3.96340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466273 -0.041938 -0.103384 0.441541 0.397120 0.000028 2 C -0.041938 5.466198 0.441558 -0.103381 0.000028 0.397118 3 C -0.103384 0.441558 5.267089 0.421986 0.003161 -0.036365 4 C 0.441541 -0.103381 0.421986 5.267108 -0.036365 0.003160 5 H 0.397120 0.000028 0.003161 -0.036365 0.415092 0.000001 6 H 0.000028 0.397118 -0.036365 0.003160 0.000001 0.415089 7 H 0.002528 -0.036916 0.404824 -0.034950 -0.000032 -0.002020 8 H -0.036916 0.002528 -0.034950 0.404824 -0.002021 -0.000032 9 C 0.263959 -0.063635 0.009934 -0.105622 -0.033035 0.002203 10 H -0.042831 0.002906 -0.000265 0.003846 -0.000602 -0.000038 11 H -0.053584 0.003719 0.000167 -0.001972 -0.000869 -0.000021 12 C -0.063635 0.263952 -0.105608 0.009934 0.002203 -0.033034 13 H 0.003719 -0.053588 -0.001970 0.000167 -0.000021 -0.000869 14 H 0.002905 -0.042822 0.003844 -0.000265 -0.000038 -0.000601 15 C -0.005691 0.001198 0.000285 0.000027 0.000762 -0.000021 16 C 0.046083 -0.019623 -0.030588 -0.026788 -0.009917 0.000445 17 C -0.019631 0.046086 -0.026780 -0.030594 0.000446 -0.009912 18 C 0.001198 -0.005688 0.000026 0.000285 -0.000021 0.000762 19 O -0.000442 -0.000442 -0.000014 -0.000014 0.000022 0.000022 20 H -0.009595 0.000603 -0.000014 -0.005091 0.000215 -0.000007 21 H 0.000603 -0.009588 -0.005089 -0.000015 -0.000007 0.000216 22 O -0.000237 0.000001 0.000002 0.000031 0.001408 0.000000 23 O 0.000001 -0.000238 0.000031 0.000002 0.000000 0.001408 7 8 9 10 11 12 1 C 0.002528 -0.036916 0.263959 -0.042831 -0.053584 -0.063635 2 C -0.036916 0.002528 -0.063635 0.002906 0.003719 0.263952 3 C 0.404824 -0.034950 0.009934 -0.000265 0.000167 -0.105608 4 C -0.034950 0.404824 -0.105622 0.003846 -0.001972 0.009934 5 H -0.000032 -0.002021 -0.033035 -0.000602 -0.000869 0.002203 6 H -0.002020 -0.000032 0.002203 -0.000038 -0.000021 -0.033034 7 H 0.422460 -0.001636 -0.000001 0.000001 -0.000006 0.001921 8 H -0.001636 0.422458 0.001922 -0.000026 -0.000026 -0.000001 9 C -0.000001 0.001922 5.494955 0.380058 0.396849 0.219261 10 H 0.000001 -0.000026 0.380058 0.457500 -0.025160 -0.032872 11 H -0.000006 -0.000026 0.396849 -0.025160 0.472117 -0.043402 12 C 0.001921 -0.000001 0.219261 -0.032872 -0.043402 5.494981 13 H -0.000026 -0.000006 -0.043405 0.001858 -0.006038 0.396842 14 H -0.000026 0.000001 -0.032869 -0.004041 0.001858 0.380058 15 C 0.000002 -0.000020 -0.018078 0.002833 0.000034 0.002129 16 C -0.000005 0.000893 -0.015579 -0.004773 0.001202 -0.002606 17 C 0.000893 -0.000005 -0.002606 0.000571 -0.000019 -0.015578 18 C -0.000020 0.000002 0.002130 -0.000184 0.000004 -0.018078 19 O 0.000000 0.000000 0.000846 0.000586 0.000026 0.000845 20 H 0.000000 0.000138 0.000205 0.000034 0.000001 0.000012 21 H 0.000138 0.000000 0.000012 -0.000008 0.000001 0.000205 22 O 0.000000 0.000000 -0.002749 0.003011 -0.000020 0.000035 23 O 0.000000 0.000000 0.000035 -0.000009 0.000000 -0.002748 13 14 15 16 17 18 1 C 0.003719 0.002905 -0.005691 0.046083 -0.019631 0.001198 2 C -0.053588 -0.042822 0.001198 -0.019623 0.046086 -0.005688 3 C -0.001970 0.003844 0.000285 -0.030588 -0.026780 0.000026 4 C 0.000167 -0.000265 0.000027 -0.026788 -0.030594 0.000285 5 H -0.000021 -0.000038 0.000762 -0.009917 0.000446 -0.000021 6 H -0.000869 -0.000601 -0.000021 0.000445 -0.009912 0.000762 7 H -0.000026 -0.000026 0.000002 -0.000005 0.000893 -0.000020 8 H -0.000006 0.000001 -0.000020 0.000893 -0.000005 0.000002 9 C -0.043405 -0.032869 -0.018078 -0.015579 -0.002606 0.002130 10 H 0.001858 -0.004041 0.002833 -0.004773 0.000571 -0.000184 11 H -0.006038 0.001858 0.000034 0.001202 -0.000019 0.000004 12 C 0.396842 0.380058 0.002129 -0.002606 -0.015578 -0.018078 13 H 0.472126 -0.025160 0.000004 -0.000019 0.001202 0.000034 14 H -0.025160 0.457486 -0.000185 0.000571 -0.004774 0.002830 15 C 0.000004 -0.000185 4.406616 0.145238 -0.075617 -0.082159 16 C -0.000019 0.000571 0.145238 5.966686 0.187448 -0.075623 17 C 0.001202 -0.004774 -0.075617 0.187448 5.966685 0.145213 18 C 0.000034 0.002830 -0.082159 -0.075623 0.145213 4.406688 19 O 0.000026 0.000589 0.185078 -0.104352 -0.104347 0.185083 20 H 0.000001 -0.000008 -0.025835 0.395173 -0.024587 0.002257 21 H 0.000001 0.000034 0.002257 -0.024582 0.395172 -0.025840 22 O 0.000000 -0.000009 0.565228 -0.082098 0.003662 -0.001272 23 O -0.000020 0.003009 -0.001273 0.003662 -0.082095 0.565244 19 20 21 22 23 1 C -0.000442 -0.009595 0.000603 -0.000237 0.000001 2 C -0.000442 0.000603 -0.009588 0.000001 -0.000238 3 C -0.000014 -0.000014 -0.005089 0.000002 0.000031 4 C -0.000014 -0.005091 -0.000015 0.000031 0.000002 5 H 0.000022 0.000215 -0.000007 0.001408 0.000000 6 H 0.000022 -0.000007 0.000216 0.000000 0.001408 7 H 0.000000 0.000000 0.000138 0.000000 0.000000 8 H 0.000000 0.000138 0.000000 0.000000 0.000000 9 C 0.000846 0.000205 0.000012 -0.002749 0.000035 10 H 0.000586 0.000034 -0.000008 0.003011 -0.000009 11 H 0.000026 0.000001 0.000001 -0.000020 0.000000 12 C 0.000845 0.000012 0.000205 0.000035 -0.002748 13 H 0.000026 0.000001 0.000001 0.000000 -0.000020 14 H 0.000589 -0.000008 0.000034 -0.000009 0.003009 15 C 0.185078 -0.025835 0.002257 0.565228 -0.001273 16 C -0.104352 0.395173 -0.024582 -0.082098 0.003662 17 C -0.104347 -0.024587 0.395172 0.003662 -0.082095 18 C 0.185083 0.002257 -0.025840 -0.001272 0.565244 19 O 8.640022 0.001394 0.001394 -0.045017 -0.045015 20 H 0.001394 0.378451 -0.000122 -0.000912 -0.000003 21 H 0.001394 -0.000122 0.378447 -0.000003 -0.000912 22 O -0.045017 -0.000912 -0.000003 8.142176 -0.000001 23 O -0.045015 -0.000003 -0.000912 -0.000001 8.142143 Mulliken charges: 1 1 C -0.248073 2 C -0.248034 3 C -0.207879 4 C -0.207853 5 H 0.262469 6 H 0.262469 7 H 0.242871 8 H 0.242873 9 C -0.454788 10 H 0.257606 11 H 0.255139 12 C -0.454816 13 H 0.255144 14 H 0.257612 15 C 0.897187 16 C -0.350848 17 C -0.350830 18 C 0.897130 19 O -0.716290 20 H 0.287687 21 H 0.287683 22 O -0.583237 23 O -0.583221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014396 2 C 0.014435 3 C 0.034992 4 C 0.035020 9 C 0.057957 12 C 0.057940 15 C 0.897187 16 C -0.063161 17 C -0.063147 18 C 0.897130 19 O -0.716290 22 O -0.583237 23 O -0.583221 APT charges: 1 1 C -0.545555 2 C -0.545529 3 C -0.695793 4 C -0.695802 5 H 0.576539 6 H 0.576552 7 H 0.699743 8 H 0.699757 9 C -0.979206 10 H 0.384143 11 H 0.615281 12 C -0.979229 13 H 0.615258 14 H 0.384159 15 C -0.107080 16 C -0.545011 17 C -0.545007 18 C -0.107182 19 O -0.539118 20 H 0.633844 21 H 0.633855 22 O 0.232645 23 O 0.232738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030984 2 C 0.031023 3 C 0.003951 4 C 0.003954 9 C 0.020217 12 C 0.020188 15 C -0.107080 16 C 0.088832 17 C 0.088848 18 C -0.107182 19 O -0.539118 22 O 0.232645 23 O 0.232738 Electronic spatial extent (au): = 1847.4134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5109 Y= 0.0003 Z= -2.2078 Tot= 5.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0078 YY= -84.6384 ZZ= -70.1067 XY= -0.0002 XZ= 2.0893 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7568 YY= -4.3874 ZZ= 10.1442 XY= -0.0002 XZ= 2.0893 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5778 YYY= 0.0029 ZZZ= 1.6710 XYY= 30.7223 XXY= -0.0001 XXZ= -14.3773 XZZ= 0.5399 YZZ= 0.0000 YYZ= -5.9681 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4908 YYYY= -857.6201 ZZZZ= -408.7459 XXXY= 0.0006 XXXZ= -12.9024 YYYX= -0.0005 YYYZ= 0.0003 ZZZX= -7.5798 ZZZY= 0.0004 XXYY= -375.4057 XXZZ= -245.9151 YYZZ= -186.0759 XXYZ= -0.0011 YYXZ= -0.9436 ZZXY= -0.0012 N-N= 8.242983728694D+02 E-N=-3.065717860602D+03 KE= 6.044421245337D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.855 -0.002 122.584 -7.896 0.002 70.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004399 -0.000004172 0.000004392 2 6 -0.000005567 -0.000002443 -0.000004623 3 6 -0.000005737 0.000000868 -0.000005460 4 6 0.000000138 0.000000282 -0.000006654 5 1 0.000002653 0.000000756 -0.000002256 6 1 0.000000923 0.000000759 -0.000001252 7 1 0.000001929 0.000001312 0.000004587 8 1 0.000000858 -0.000001141 -0.000000355 9 6 -0.000013208 -0.000010379 0.000003269 10 1 0.000004652 0.000005072 0.000003693 11 1 -0.000001444 0.000000951 -0.000001632 12 6 0.000009805 0.000009265 0.000010210 13 1 -0.000002096 0.000001621 0.000003173 14 1 0.000006771 -0.000004866 -0.000005139 15 6 0.000018290 -0.000019897 -0.000006362 16 6 -0.000006004 0.000025910 0.000002937 17 6 -0.000006184 -0.000022187 0.000007514 18 6 -0.000007277 -0.000010997 0.000002253 19 8 0.000001000 0.000022141 -0.000007714 20 1 -0.000003699 -0.000002417 0.000001216 21 1 0.000001250 -0.000001086 0.000004987 22 8 -0.000001452 0.000001352 -0.000004628 23 8 -0.000000002 0.000009296 -0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025910 RMS 0.000007608 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 1.417901 -1.357845 0.104412 2 6 0 1.417923 1.357878 0.104589 3 6 0 2.363037 0.693761 -0.649976 4 6 0 2.363026 -0.693649 -0.650068 5 1 0 1.298832 -2.419759 -0.004431 6 1 0 1.298847 2.419798 -0.004160 7 1 0 2.926369 1.225193 -1.392885 8 1 0 2.926378 -1.224998 -1.393017 9 6 0 1.004041 -0.779335 1.447668 10 1 0 0.053647 -1.177536 1.767853 11 1 0 1.738270 -1.125831 2.166963 12 6 0 1.003928 0.779196 1.447733 13 1 0 1.738071 1.125689 2.167115 14 1 0 0.053473 1.177256 1.767923 15 6 0 -1.373130 -1.145087 -0.198676 16 6 0 -0.307720 -0.692556 -1.123772 17 6 0 -0.307741 0.692587 -1.123790 18 6 0 -1.373108 1.145115 -0.198695 19 8 0 -1.903413 -0.000023 0.397680 20 1 0 -0.023895 -1.318406 -1.937056 21 1 0 -0.023921 1.318461 -1.937062 22 8 0 -1.754681 -2.239198 0.078628 23 8 0 -1.754736 2.239181 0.078634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715722 0.000000 3 C 2.381485 1.379732 0.000000 4 C 1.379731 2.381489 1.387410 0.000000 5 H 1.074098 3.781085 3.353098 2.128100 0.000000 6 H 3.781077 1.074095 2.128094 3.353092 4.839557 7 H 3.345065 2.129659 1.073162 2.133328 4.226388 8 H 2.129658 3.345072 2.133330 1.073159 2.450415 9 C 1.519964 2.557897 2.901206 2.500936 2.210539 10 H 2.158874 3.325059 3.831570 3.378420 2.496917 11 H 2.100139 3.244197 3.411216 2.917665 2.565601 12 C 2.557896 1.519967 2.500972 2.901240 3.525488 13 H 3.244256 2.100100 2.917730 3.411317 4.180759 14 H 3.325007 2.158941 3.378475 3.831580 4.198890 15 C 2.815490 3.761220 4.188553 3.790305 2.966800 16 C 2.220093 2.948049 3.046194 2.712430 2.610970 17 C 2.947981 2.220235 2.712482 3.046154 3.677056 18 C 3.761172 2.815511 3.790271 4.188495 4.459297 19 O 3.600113 3.600149 4.447642 4.447628 4.033756 20 H 2.499584 3.661919 3.376809 2.782813 2.587977 21 H 3.661841 2.499762 2.782877 3.376752 4.411239 22 O 3.292829 4.796357 5.107711 4.458164 3.059974 23 O 4.796341 3.292892 4.458167 5.107687 5.571077 6 7 8 9 10 6 H 0.000000 7 H 2.450402 0.000000 8 H 4.226383 2.450191 0.000000 9 C 3.525502 3.972684 3.458827 0.000000 10 H 4.198972 4.900602 4.271526 1.079042 0.000000 11 H 4.180712 4.428478 3.754317 1.084683 1.732027 12 C 2.210553 3.458874 3.972716 1.558531 2.198707 13 H 2.565555 3.754405 4.428583 2.164606 2.881239 14 H 2.497028 4.271597 4.900607 2.198725 2.354792 15 C 4.459339 5.052728 4.463026 2.914647 2.429810 16 C 3.677137 3.769551 3.288674 2.888001 2.954197 17 C 2.611121 3.288701 3.769501 3.240328 3.462594 18 C 2.966817 4.462960 5.052665 3.473451 3.361197 19 O 4.033792 5.294721 5.294718 3.187961 2.663455 20 H 4.411338 3.933202 3.001469 3.578213 3.708396 21 H 2.588198 3.001506 3.933120 4.112646 4.467931 22 O 5.571097 6.006628 5.010654 3.408228 2.692704 23 O 3.060041 5.010618 6.006590 4.312371 4.218727 11 12 13 14 15 11 H 0.000000 12 C 2.164643 0.000000 13 H 2.251520 1.084681 0.000000 14 H 2.881316 1.079045 1.732018 0.000000 15 C 3.908635 3.473317 4.520284 3.360950 0.000000 16 C 3.899069 3.240234 4.280329 3.462449 1.481784 17 C 4.280404 2.888029 3.899100 2.954215 2.316880 18 C 4.520421 2.914605 3.908564 2.429764 2.290202 19 O 4.202340 3.187856 4.202206 2.663260 1.395712 20 H 4.470490 4.112561 5.091399 4.467794 2.207360 21 H 5.091454 3.578285 4.470576 3.708483 3.303244 22 O 4.219175 4.312201 5.280489 4.218447 1.191452 23 O 5.280674 3.408257 4.219161 2.692768 3.416986 16 17 18 19 20 16 C 0.000000 17 C 1.385143 0.000000 18 C 2.316863 1.481752 0.000000 19 O 2.310985 2.311006 1.395789 0.000000 20 H 1.064742 2.187707 3.303212 3.274402 0.000000 21 H 2.187732 1.064746 2.207324 3.274433 2.636867 22 O 2.435480 3.483505 3.417028 2.266676 2.811842 23 O 3.483492 2.435482 1.191441 2.266700 4.440185 21 22 23 21 H 0.000000 22 O 4.440211 0.000000 23 O 2.811847 4.478378 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): 1.2051254 0.9038965 0.6879479 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 825.0117227123 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.119261 -0.000001 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) = -605.604271997 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= 1.29D-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= 1.51D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.43D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.72D-06 1.74D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-08 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-10 1.13D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.31D-13 1.09D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.007414074 0.001717627 -0.003387572 2 6 -0.007423025 -0.001723824 -0.003396452 3 6 0.001197644 -0.002194581 -0.001110982 4 6 0.001203433 0.002195683 -0.001111777 5 1 -0.000141804 0.000111540 -0.000064005 6 1 -0.000143634 -0.000110001 -0.000063086 7 1 0.000356877 -0.000022552 0.000359453 8 1 0.000355825 0.000022674 0.000354609 9 6 0.000034879 0.000009136 -0.000004545 10 1 0.000055978 0.000020712 0.000149898 11 1 0.000131749 -0.000043321 -0.000208125 12 6 0.000057928 -0.000010314 0.000002649 13 1 0.000131107 0.000045914 -0.000203261 14 1 0.000058090 -0.000020518 0.000141075 15 6 0.000404883 -0.000282243 0.000042650 16 6 0.006083218 -0.003419908 0.004564645 17 6 0.006082200 0.003423398 0.004569067 18 6 0.000379227 0.000251335 0.000051165 19 8 0.000330750 0.000022085 -0.000694586 20 1 -0.000483478 0.000324278 0.000053417 21 1 -0.000478429 -0.000327680 0.000057137 22 8 -0.000390385 0.000023656 -0.000051913 23 8 -0.000388959 -0.000013097 -0.000049461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423025 RMS 0.002070913 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 = 0.000007761 at pt 43 Maximum DWI gradient std dev = 0.037301511 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 = 0.28059 NET REACTION COORDINATE UP TO THIS POINT = 0.28059 # 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 1.399967 -1.353271 0.095758 2 6 0 1.399973 1.353293 0.095925 3 6 0 2.365690 0.688452 -0.652403 4 6 0 2.365685 -0.688340 -0.652495 5 1 0 1.294224 -2.417442 -0.006355 6 1 0 1.294204 2.417471 -0.006086 7 1 0 2.938435 1.225447 -1.383875 8 1 0 2.938424 -1.225241 -1.384040 9 6 0 1.004088 -0.779236 1.447736 10 1 0 0.054932 -1.176774 1.772604 11 1 0 1.743023 -1.127667 2.161040 12 6 0 1.004003 0.779098 1.447806 13 1 0 1.742818 1.127543 2.161227 14 1 0 0.054771 1.176506 1.772608 15 6 0 -1.372108 -1.145711 -0.198784 16 6 0 -0.292894 -0.699619 -1.111832 17 6 0 -0.292916 0.699648 -1.111833 18 6 0 -1.372124 1.145718 -0.198791 19 8 0 -1.902839 -0.000007 0.396395 20 1 0 -0.035930 -1.315539 -1.942904 21 1 0 -0.035905 1.315587 -1.942873 22 8 0 -1.755514 -2.239307 0.078644 23 8 0 -1.755566 2.239296 0.078650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.706564 0.000000 3 C 2.379285 1.390905 0.000000 4 C 1.390909 2.379285 1.376792 0.000000 5 H 1.074276 3.773604 3.348432 2.134320 0.000000 6 H 3.773600 1.074276 2.134319 3.348429 4.834913 7 H 3.347534 2.138462 1.073057 2.127331 4.227485 8 H 2.138468 3.347531 2.127331 1.073057 2.454130 9 C 1.521211 2.555739 2.901491 2.504632 2.209588 10 H 2.156869 3.319884 3.833970 3.385152 2.497958 11 H 2.105700 3.246159 3.406092 2.914909 2.561746 12 C 2.555742 1.521209 2.504653 2.901520 3.523731 13 H 3.246251 2.105701 2.915010 3.406233 4.179302 14 H 3.319811 2.156870 3.385147 3.833940 4.197310 15 C 2.795395 3.743836 4.188204 3.792906 2.960347 16 C 2.179750 2.922144 3.034120 2.697992 2.586878 17 C 2.922088 2.179863 2.698033 3.034083 3.668425 18 C 3.743820 2.795437 3.792903 4.188178 4.454498 19 O 3.581931 3.581937 4.449078 4.449075 4.028326 20 H 2.493865 3.652575 3.383659 2.797550 2.594941 21 H 3.652471 2.493965 2.797547 3.383553 4.410765 22 O 3.277561 4.781649 5.107887 4.463669 3.056118 23 O 4.781654 3.277609 4.463665 5.107870 5.567194 6 7 8 9 10 6 H 0.000000 7 H 2.454124 0.000000 8 H 4.227478 2.450687 0.000000 9 C 3.523734 3.972213 3.458256 0.000000 10 H 4.197396 4.903939 4.275661 1.079108 0.000000 11 H 4.179219 4.419567 3.742472 1.084541 1.732901 12 C 2.209590 3.458276 3.972243 1.558334 2.198105 13 H 2.561721 3.742570 4.419726 2.165778 2.882683 14 H 2.497987 4.275664 4.903904 2.198106 2.353280 15 C 4.454506 5.060396 4.471224 2.914043 2.433881 16 C 3.668488 3.771124 3.285086 2.870521 2.944254 17 C 2.586995 3.285133 3.771054 3.228113 3.458603 18 C 2.960371 4.471208 5.060344 3.473167 3.364054 19 O 4.028309 5.301795 5.301790 3.187906 2.666758 20 H 4.410883 3.951704 3.027748 3.586879 3.719209 21 H 2.595088 3.027755 3.951548 4.118993 4.474917 22 O 5.567184 6.014701 5.020042 3.409050 2.697441 23 O 3.056144 5.020011 6.014650 4.312960 4.221009 11 12 13 14 15 11 H 0.000000 12 C 2.165780 0.000000 13 H 2.255209 1.084542 0.000000 14 H 2.882756 1.079106 1.732895 0.000000 15 C 3.908086 3.473047 4.521073 3.363787 0.000000 16 C 3.878127 3.228048 4.265625 3.458426 1.482349 17 C 4.265656 2.870551 3.878173 2.944194 2.324578 18 C 4.521197 2.914048 3.908053 2.433802 2.291429 19 O 4.204509 3.187820 4.204380 2.666530 1.395905 20 H 4.476865 4.118966 5.096713 4.474768 2.203672 21 H 5.096683 3.586912 4.476924 3.719189 3.299284 22 O 4.220411 4.312807 5.283100 4.220713 1.191603 23 O 5.283267 3.409103 4.220404 2.697468 3.417936 16 17 18 19 20 16 C 0.000000 17 C 1.399267 0.000000 18 C 2.324575 1.482334 0.000000 19 O 2.314331 2.314330 1.395919 0.000000 20 H 1.065866 2.194926 3.299263 3.269296 0.000000 21 H 2.194932 1.065863 2.203670 3.269314 2.631126 22 O 2.434569 3.491974 3.417945 2.266524 2.810155 23 O 3.491973 2.434566 1.191602 2.266524 4.436292 21 22 23 21 H 0.000000 22 O 4.436311 0.000000 23 O 2.810166 4.478603 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): 1.2076269 0.9065180 0.6890697 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 825.6068183598 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000029 0.000000 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) = -605.606512051 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= 1.28D-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= 1.51D-02 3.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-06 1.64D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-08 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-10 1.11D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.40D-13 9.73D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.016002676 0.003924787 -0.007651714 2 6 -0.016004931 -0.003926515 -0.007653938 3 6 0.002473262 -0.004421186 -0.002271512 4 6 0.002474132 0.004421410 -0.002270401 5 1 -0.000314134 0.000224238 -0.000126212 6 1 -0.000314807 -0.000224314 -0.000126583 7 1 0.000861445 -0.000010537 0.000751775 8 1 0.000861730 0.000010275 0.000751455 9 6 0.000097619 0.000085131 0.000037200 10 1 0.000099912 0.000055321 0.000349516 11 1 0.000329370 -0.000132401 -0.000446217 12 6 0.000100812 -0.000085151 0.000037664 13 1 0.000329835 0.000132420 -0.000446018 14 1 0.000100005 -0.000055110 0.000349599 15 6 0.000773189 -0.000586433 0.000041809 16 6 0.013240560 -0.006834920 0.010265449 17 6 0.013239518 0.006834067 0.010269880 18 6 0.000768952 0.000584971 0.000043044 19 8 0.000650767 0.000001249 -0.001562648 20 1 -0.000947472 0.000468866 -0.000141001 21 1 -0.000946906 -0.000468069 -0.000141424 22 8 -0.000935213 -0.000039989 -0.000029703 23 8 -0.000934967 0.000041889 -0.000030020 ------------------------------------------------------------------- Cartesian Forces: Max 0.016004931 RMS 0.004487320 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 = 0.000005182 at pt 69 Maximum DWI gradient std dev = 0.016062633 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 0.56112 # 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 1.381981 -1.348822 0.087114 2 6 0 1.381986 1.348843 0.087279 3 6 0 2.368453 0.683416 -0.654914 4 6 0 2.368449 -0.683303 -0.655005 5 1 0 1.290117 -2.415181 -0.007854 6 1 0 1.290090 2.415208 -0.007590 7 1 0 2.950829 1.225965 -1.374385 8 1 0 2.950819 -1.225760 -1.374550 9 6 0 1.004216 -0.779127 1.447789 10 1 0 0.056228 -1.175926 1.777285 11 1 0 1.747614 -1.129580 2.155232 12 6 0 1.004133 0.778989 1.447860 13 1 0 1.747414 1.129455 2.155420 14 1 0 0.056070 1.175659 1.777291 15 6 0 -1.371275 -1.146329 -0.198796 16 6 0 -0.278095 -0.706985 -1.099983 17 6 0 -0.278117 0.707014 -1.099981 18 6 0 -1.371294 1.146335 -0.198802 19 8 0 -1.902322 -0.000007 0.395073 20 1 0 -0.047618 -1.311982 -1.948162 21 1 0 -0.047590 1.312033 -1.948128 22 8 0 -1.756332 -2.239392 0.078651 23 8 0 -1.756384 2.239383 0.078657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697665 0.000000 3 C 2.377756 1.402414 0.000000 4 C 1.402418 2.377755 1.366719 0.000000 5 H 1.074514 3.766347 3.344069 2.140328 0.000000 6 H 3.766343 1.074514 2.140328 3.344067 4.830390 7 H 3.350640 2.147750 1.072921 2.121786 4.228867 8 H 2.147757 3.350637 2.121786 1.072921 2.457745 9 C 1.522726 2.553812 2.901988 2.508398 2.208464 10 H 2.155039 3.314847 3.836552 3.391914 2.498992 11 H 2.111603 3.248491 3.401369 2.912393 2.557541 12 C 2.553816 1.522723 2.508418 2.902017 3.521877 13 H 3.248582 2.111604 2.912493 3.401510 4.177718 14 H 3.314776 2.155037 3.391908 3.836522 4.195682 15 C 2.775458 3.726683 4.188266 3.795794 2.954565 16 C 2.139394 2.896876 3.022502 2.683796 2.563195 17 C 2.896823 2.139503 2.683836 3.022466 3.660629 18 C 3.726672 2.775501 3.795793 4.188243 4.450165 19 O 3.563817 3.563820 4.450737 4.450736 4.023318 20 H 2.487461 3.642359 3.389912 2.811561 2.602188 21 H 3.642257 2.487554 2.811553 3.389805 4.409790 22 O 3.262238 4.767027 5.108304 4.469170 3.052743 23 O 4.767035 3.262284 4.469166 5.108288 5.563598 6 7 8 9 10 6 H 0.000000 7 H 2.457740 0.000000 8 H 4.228860 2.451725 0.000000 9 C 3.521879 3.971695 3.457506 0.000000 10 H 4.195764 4.907221 4.279627 1.079211 0.000000 11 H 4.177637 4.410727 3.730458 1.084405 1.733718 12 C 2.208465 3.457525 3.971726 1.558116 2.197439 13 H 2.557521 3.730555 4.410886 2.166973 2.884073 14 H 2.499017 4.279628 4.907188 2.197439 2.351585 15 C 4.450165 5.068567 4.479866 2.913595 2.437937 16 C 3.660686 3.773266 3.281829 2.853186 2.934340 17 C 2.563303 3.281874 3.773199 3.216228 3.454838 18 C 2.954584 4.479853 5.068519 3.472998 3.366844 19 O 4.023294 5.309149 5.309145 3.187978 2.670059 20 H 4.409902 3.970023 3.054029 3.594826 3.729377 21 H 2.602321 3.054032 3.969867 4.124500 4.481007 22 O 5.563580 6.023070 5.029564 3.409917 2.702164 23 O 3.052762 5.029533 6.023022 4.313564 4.223178 11 12 13 14 15 11 H 0.000000 12 C 2.166974 0.000000 13 H 2.259035 1.084405 0.000000 14 H 2.884144 1.079210 1.733712 0.000000 15 C 3.907582 3.472879 4.521918 3.366580 0.000000 16 C 3.857267 3.216167 4.251217 3.454667 1.483308 17 C 4.251244 2.853215 3.857313 2.934281 2.332811 18 C 4.522041 2.913605 3.907555 2.437863 2.292664 19 O 4.206677 3.187895 4.206551 2.669835 1.395976 20 H 4.482630 4.124476 5.101190 4.480860 2.199952 21 H 5.101156 3.594856 4.482686 3.729355 3.294821 22 O 4.221553 4.313412 5.285672 4.222884 1.191651 23 O 5.285837 3.409973 4.221549 2.702195 3.418821 16 17 18 19 20 16 C 0.000000 17 C 1.413999 0.000000 18 C 2.332811 1.483295 0.000000 19 O 2.318001 2.317996 1.395986 0.000000 20 H 1.067028 2.202018 3.294799 3.263734 0.000000 21 H 2.202025 1.067026 2.199952 3.263751 2.624015 22 O 2.433646 3.500800 3.418827 2.266337 2.808516 23 O 3.500802 2.433642 1.191651 2.266337 4.431711 21 22 23 21 H 0.000000 22 O 4.431732 0.000000 23 O 2.808525 4.478774 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): 1.2100461 0.9090407 0.6901091 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 826.1776969283 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.610458576 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= 1.28D-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= 1.51D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-06 1.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-08 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-10 1.02D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.48D-13 6.89D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.024842965 0.006110708 -0.012086284 2 6 -0.024844471 -0.006111558 -0.012088454 3 6 0.003803033 -0.006364487 -0.003514586 4 6 0.003803869 0.006364401 -0.003513223 5 1 -0.000456632 0.000317046 -0.000163167 6 1 -0.000457315 -0.000317180 -0.000163608 7 1 0.001419745 0.000038205 0.001198461 8 1 0.001419959 -0.000038375 0.001198580 9 6 0.000199529 0.000150809 0.000036850 10 1 0.000154299 0.000106994 0.000556330 11 1 0.000515579 -0.000228254 -0.000696683 12 6 0.000201676 -0.000150965 0.000037642 13 1 0.000516034 0.000228207 -0.000696704 14 1 0.000154555 -0.000106916 0.000556614 15 6 0.001046752 -0.000902953 0.000151274 16 6 0.020570019 -0.010450727 0.016130334 17 6 0.020569062 0.010450500 0.016133245 18 6 0.001044175 0.000902501 0.000152139 19 8 0.000891876 0.000000375 -0.002537233 20 1 -0.001364150 0.000637064 -0.000305938 21 1 -0.001363933 -0.000636719 -0.000305737 22 8 -0.001490305 -0.000080583 -0.000039737 23 8 -0.001490392 0.000081908 -0.000040115 ------------------------------------------------------------------- Cartesian Forces: Max 0.024844471 RMS 0.006969241 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 = 0.000003168 at pt 17 Maximum DWI gradient std dev = 0.008533334 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 0.84168 # 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 1.364002 -1.344406 0.078329 2 6 0 1.364005 1.344427 0.078492 3 6 0 2.371185 0.678842 -0.657433 4 6 0 2.371181 -0.678730 -0.657523 5 1 0 1.286208 -2.412854 -0.009193 6 1 0 1.286176 2.412880 -0.008931 7 1 0 2.963605 1.226813 -1.364269 8 1 0 2.963597 -1.226610 -1.364434 9 6 0 1.004366 -0.779005 1.447782 10 1 0 0.057554 -1.174949 1.782074 11 1 0 1.752159 -1.131634 2.149260 12 6 0 1.004284 0.778867 1.447853 13 1 0 1.751962 1.131509 2.149447 14 1 0 0.057398 1.174683 1.782083 15 6 0 -1.370536 -1.146951 -0.198657 16 6 0 -0.263252 -0.714401 -1.088120 17 6 0 -0.263275 0.714429 -1.088116 18 6 0 -1.370557 1.146957 -0.198662 19 8 0 -1.901879 -0.000006 0.393668 20 1 0 -0.058540 -1.307817 -1.952484 21 1 0 -0.058510 1.307870 -1.952448 22 8 0 -1.757157 -2.239450 0.078628 23 8 0 -1.757209 2.239441 0.078634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.688834 0.000000 3 C 2.376825 1.413860 0.000000 4 C 1.413865 2.376823 1.357571 0.000000 5 H 1.074845 3.759110 3.340056 2.145853 0.000000 6 H 3.759105 1.074845 2.145854 3.340054 4.825734 7 H 3.354249 2.157340 1.072778 2.116967 4.230493 8 H 2.157347 3.354245 2.116967 1.072778 2.461197 9 C 1.524604 2.552109 2.902661 2.512080 2.207186 10 H 2.153664 3.310025 3.839352 3.398638 2.500127 11 H 2.117709 3.251095 3.396842 2.909698 2.552950 12 C 2.552113 1.524600 2.512101 2.902689 3.519879 13 H 3.251185 2.117711 2.909798 3.396981 4.176022 14 H 3.309955 2.153661 3.398633 3.839324 4.193932 15 C 2.755613 3.709649 4.188611 3.798715 2.949016 16 C 2.098920 2.871885 3.011124 2.669630 2.539617 17 C 2.871833 2.099027 2.669669 3.011089 3.653064 18 C 3.709639 2.755656 3.798714 4.188590 4.445959 19 O 3.545818 3.545820 4.452496 4.452495 4.018461 20 H 2.479751 3.630826 3.395222 2.824220 2.608800 21 H 3.630725 2.479840 2.824209 3.395115 4.407755 22 O 3.246958 4.752455 5.108954 4.474477 3.049566 23 O 4.752464 3.247003 4.474472 5.108938 5.560032 6 7 8 9 10 6 H 0.000000 7 H 2.461192 0.000000 8 H 4.230487 2.453423 0.000000 9 C 3.519881 3.971090 3.456515 0.000000 10 H 4.194011 4.910506 4.283488 1.079340 0.000000 11 H 4.175943 4.401677 3.717882 1.084257 1.734470 12 C 2.207188 3.456534 3.971121 1.557873 2.196680 13 H 2.552933 3.717979 4.401834 2.168248 2.885434 14 H 2.500151 4.283490 4.910475 2.196680 2.349632 15 C 4.445954 5.077222 4.488885 2.913126 2.442032 16 C 3.653116 3.775867 3.278912 2.835812 2.924558 17 C 2.539719 3.278956 3.775803 3.204378 3.451185 18 C 2.949031 4.488873 5.077178 3.472804 3.369580 19 O 4.018432 5.316801 5.316798 3.188143 2.673489 20 H 4.407861 3.987945 3.079888 3.601558 3.738724 21 H 2.608924 3.079887 3.987791 4.128719 4.486037 22 O 5.560010 6.031793 5.039226 3.410790 2.707040 23 O 3.049580 5.039194 6.031746 4.314149 4.225297 11 12 13 14 15 11 H 0.000000 12 C 2.168249 0.000000 13 H 2.263142 1.084257 0.000000 14 H 2.885503 1.079339 1.734465 0.000000 15 C 3.906938 3.472685 4.522717 3.369319 0.000000 16 C 3.836221 3.204318 4.236781 3.451017 1.484696 17 C 4.236806 2.835841 3.836268 2.924501 2.341347 18 C 4.522838 2.913138 3.906915 2.441961 2.293908 19 O 4.208881 3.188061 4.208758 2.673267 1.395943 20 H 4.487090 4.128697 5.104319 4.485893 2.196161 21 H 5.104284 3.601586 4.487144 3.738702 3.289886 22 O 4.222567 4.313997 5.288248 4.225005 1.191602 23 O 5.288412 3.410847 4.222566 2.707073 3.419658 16 17 18 19 20 16 C 0.000000 17 C 1.428830 0.000000 18 C 2.341348 1.484683 0.000000 19 O 2.321886 2.321880 1.395952 0.000000 20 H 1.068258 2.208739 3.289862 3.257714 0.000000 21 H 2.208747 1.068256 2.196162 3.257732 2.615687 22 O 2.432864 3.509755 3.419663 2.266120 2.806895 23 O 3.509759 2.432860 1.191602 2.266120 4.426507 21 22 23 21 H 0.000000 22 O 4.426529 0.000000 23 O 2.806902 4.478891 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): 1.2124612 0.9115222 0.6910914 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 826.7503747266 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.616046791 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= 1.27D-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= 1.51D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.53D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-06 1.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 1.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 9.96D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.77D-13 7.11D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.82D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.032772729 0.008092546 -0.016326170 2 6 -0.032774033 -0.008093027 -0.016328685 3 6 0.004860396 -0.007525882 -0.004586595 4 6 0.004861155 0.007525801 -0.004585040 5 1 -0.000604972 0.000417457 -0.000210272 6 1 -0.000605669 -0.000417576 -0.000210750 7 1 0.001948540 0.000117134 0.001663237 8 1 0.001948779 -0.000117378 0.001663398 9 6 0.000257157 0.000231089 -0.000104418 10 1 0.000209674 0.000161519 0.000759495 11 1 0.000687923 -0.000327474 -0.000961204 12 6 0.000259150 -0.000231339 -0.000103386 13 1 0.000688397 0.000327437 -0.000961185 14 1 0.000209907 -0.000161490 0.000759837 15 6 0.001302868 -0.001170911 0.000486264 16 6 0.027273914 -0.013593300 0.021548553 17 6 0.027273093 0.013593141 0.021551375 18 6 0.001300794 0.001170629 0.000486982 19 8 0.000978664 0.000000204 -0.003584574 20 1 -0.001625297 0.000834614 -0.000353065 21 1 -0.001625089 -0.000834262 -0.000352926 22 8 -0.002026195 -0.000067173 -0.000125244 23 8 -0.002026428 0.000068241 -0.000125627 ------------------------------------------------------------------- Cartesian Forces: Max 0.032774033 RMS 0.009212040 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 = 0.000006670 at pt 27 Maximum DWI gradient std dev = 0.006039060 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.12224 # 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 1.346081 -1.339968 0.069310 2 6 0 1.346084 1.339989 0.069473 3 6 0 2.373780 0.674844 -0.659901 4 6 0 2.373777 -0.674732 -0.659991 5 1 0 1.282153 -2.410348 -0.010625 6 1 0 1.282116 2.410373 -0.010367 7 1 0 2.976712 1.228027 -1.353455 8 1 0 2.976705 -1.227825 -1.353619 9 6 0 1.004494 -0.778865 1.447658 10 1 0 0.058935 -1.173866 1.787063 11 1 0 1.756752 -1.133848 2.142894 12 6 0 1.004413 0.778726 1.447730 13 1 0 1.756558 1.133723 2.143082 14 1 0 0.058780 1.173600 1.787073 15 6 0 -1.369811 -1.147569 -0.198311 16 6 0 -0.248326 -0.721691 -1.076161 17 6 0 -0.248349 0.721719 -1.076156 18 6 0 -1.369833 1.147574 -0.198316 19 8 0 -1.901526 -0.000006 0.392148 20 1 0 -0.068285 -1.303109 -1.955616 21 1 0 -0.068254 1.303165 -1.955579 22 8 0 -1.758006 -2.239474 0.078560 23 8 0 -1.758058 2.239466 0.078566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679956 0.000000 3 C 2.376422 1.424978 0.000000 4 C 1.424983 2.376419 1.349576 0.000000 5 H 1.075263 3.751737 3.336408 2.150740 0.000000 6 H 3.751732 1.075262 2.150741 3.336406 4.820721 7 H 3.358245 2.167073 1.072639 2.113034 4.232315 8 H 2.167080 3.358241 2.113034 1.072639 2.464447 9 C 1.526880 2.550611 2.903450 2.515544 2.205771 10 H 2.152907 3.305501 3.842378 3.405246 2.501366 11 H 2.123884 3.253858 3.392308 2.906488 2.548008 12 C 2.550616 1.526875 2.515565 2.903478 3.517689 13 H 3.253946 2.123885 2.906587 3.392445 4.174201 14 H 3.305431 2.152903 3.405241 3.842352 4.192022 15 C 2.735820 3.692660 4.189120 3.801470 2.943255 16 C 2.058277 2.846953 2.999837 2.655339 2.515809 17 C 2.846903 2.058383 2.655377 2.999802 3.645221 18 C 3.692652 2.735862 3.801470 4.189100 4.441516 19 O 3.527985 3.527985 4.454265 4.454264 4.013451 20 H 2.470246 3.617650 3.399243 2.834990 2.613933 21 H 3.617550 2.470333 2.834977 3.399138 4.404159 22 O 3.231804 4.737933 5.109817 4.479454 3.046263 23 O 4.737944 3.231848 4.479449 5.109802 5.556222 6 7 8 9 10 6 H 0.000000 7 H 2.464444 0.000000 8 H 4.232309 2.455851 0.000000 9 C 3.517691 3.970326 3.455190 0.000000 10 H 4.192099 4.913793 4.287211 1.079492 0.000000 11 H 4.174124 4.392176 3.704419 1.084093 1.735166 12 C 2.205773 3.455209 3.970357 1.557591 2.195836 13 H 2.547994 3.704516 4.392332 2.169609 2.886805 14 H 2.501390 4.287214 4.913764 2.195836 2.347466 15 C 4.441507 5.086263 4.498153 2.912470 2.446163 16 C 3.645270 3.778777 3.276275 2.818243 2.914948 17 C 2.515906 3.276318 3.778715 3.192336 3.447563 18 C 2.943267 4.498141 5.086221 3.472438 3.372268 19 O 4.013418 5.324697 5.324695 3.188366 2.677152 20 H 4.404262 4.005153 3.104840 3.606655 3.747070 21 H 2.614050 3.104837 4.005002 4.131302 4.489903 22 O 5.556197 6.040843 5.048966 3.411630 2.712154 23 O 3.046273 5.048934 6.040798 4.314676 4.227442 11 12 13 14 15 11 H 0.000000 12 C 2.169610 0.000000 13 H 2.267571 1.084093 0.000000 14 H 2.886872 1.079491 1.735160 0.000000 15 C 3.905998 3.472320 4.523339 3.372009 0.000000 16 C 3.814777 3.192277 4.222043 3.447398 1.486513 17 C 4.222066 2.818273 3.814825 2.914894 2.350005 18 C 4.523459 2.912484 3.905977 2.446096 2.295143 19 O 4.211141 3.188285 4.211020 2.676933 1.395801 20 H 4.489676 4.131281 5.105637 4.489761 2.192324 21 H 5.105600 3.606683 4.489729 3.747049 3.284530 22 O 4.223435 4.314524 5.290829 4.227151 1.191474 23 O 5.290991 3.411688 4.223437 2.712189 3.420438 16 17 18 19 20 16 C 0.000000 17 C 1.443410 0.000000 18 C 2.350009 1.486500 0.000000 19 O 2.325904 2.325897 1.395810 0.000000 20 H 1.069534 2.214905 3.284506 3.251284 0.000000 21 H 2.214913 1.069532 2.192325 3.251302 2.606274 22 O 2.432320 3.518678 3.420443 2.265866 2.805318 23 O 3.518684 2.432315 1.191474 2.265867 4.420754 21 22 23 21 H 0.000000 22 O 4.420777 0.000000 23 O 2.805324 4.478940 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): 1.2149387 0.9140109 0.6920383 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 827.3463417562 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000105 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) = -605.623040646 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= 1.27D-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= 1.51D-02 2.48D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.54D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-06 1.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-08 1.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-10 1.12D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.63D-13 7.88D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.28D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.039055200 0.009773713 -0.020093753 2 6 -0.039056749 -0.009774016 -0.020096810 3 6 0.005443528 -0.007780343 -0.005332222 4 6 0.005444205 0.007780243 -0.005330637 5 1 -0.000780092 0.000526735 -0.000288831 6 1 -0.000780779 -0.000526835 -0.000289325 7 1 0.002394633 0.000217356 0.002112193 8 1 0.002394874 -0.000217672 0.002112356 9 6 0.000219540 0.000322410 -0.000434299 10 1 0.000263873 0.000209857 0.000948073 11 1 0.000841865 -0.000421828 -0.001237104 12 6 0.000221507 -0.000322690 -0.000433064 13 1 0.000842355 0.000421815 -0.001237042 14 1 0.000264083 -0.000209874 0.000948453 15 6 0.001623114 -0.001359862 0.001052163 16 6 0.032814053 -0.015783163 0.026154982 17 6 0.032813729 0.015783123 0.026158030 18 6 0.001621248 0.001359635 0.001052848 19 8 0.000882170 0.000000157 -0.004656950 20 1 -0.001679084 0.001032684 -0.000260929 21 1 -0.001678893 -0.001032324 -0.000260840 22 8 -0.002526835 0.000001991 -0.000293440 23 8 -0.002527145 -0.000001113 -0.000293852 ------------------------------------------------------------------- Cartesian Forces: Max 0.039056749 RMS 0.011027717 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 = 0.000008089 at pt 28 Maximum DWI gradient std dev = 0.004602903 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.40280 # 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 1.328275 -1.335475 0.060015 2 6 0 1.328277 1.335496 0.060176 3 6 0 2.376163 0.671459 -0.662279 4 6 0 2.376160 -0.671347 -0.662367 5 1 0 1.277675 -2.407590 -0.012363 6 1 0 1.277635 2.407615 -0.012107 7 1 0 2.990074 1.229618 -1.341876 8 1 0 2.990069 -1.229419 -1.342039 9 6 0 1.004567 -0.778703 1.447367 10 1 0 0.060397 -1.172714 1.792291 11 1 0 1.761459 -1.136217 2.135963 12 6 0 1.004487 0.778565 1.447439 13 1 0 1.761268 1.136093 2.136151 14 1 0 0.060243 1.172448 1.792304 15 6 0 -1.369028 -1.148170 -0.197722 16 6 0 -0.233312 -0.728721 -1.064045 17 6 0 -0.233336 0.728749 -1.064039 18 6 0 -1.369051 1.148175 -0.197727 19 8 0 -1.901280 -0.000006 0.390487 20 1 0 -0.076516 -1.297941 -1.957386 21 1 0 -0.076484 1.297998 -1.957349 22 8 0 -1.758893 -2.239461 0.078432 23 8 0 -1.758946 2.239453 0.078438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.670971 0.000000 3 C 2.376460 1.435601 0.000000 4 C 1.435606 2.376457 1.342807 0.000000 5 H 1.075746 3.744131 3.333109 2.154928 0.000000 6 H 3.744127 1.075746 2.154930 3.333107 4.815205 7 H 3.362526 2.176817 1.072512 2.110046 4.234289 8 H 2.176824 3.362521 2.110046 1.072512 2.467473 9 C 1.529551 2.549299 2.904282 2.518685 2.204240 10 H 2.152855 3.301342 3.845603 3.411668 2.502691 11 H 2.130003 3.256671 3.387582 2.902519 2.542782 12 C 2.549304 1.529546 2.518705 2.904310 3.515287 13 H 3.256758 2.130004 2.902618 3.387719 4.172249 14 H 3.301273 2.152850 3.411664 3.845577 4.189944 15 C 2.716055 3.675671 4.189668 3.803904 2.936926 16 C 2.017478 2.821954 2.988525 2.640830 2.491530 17 C 2.821905 2.017581 2.640867 2.988491 3.636730 18 C 3.675665 2.716096 3.803905 4.189649 4.436551 19 O 3.510373 3.510372 4.455974 4.455973 4.008055 20 H 2.458608 3.602636 3.401687 2.843468 2.616920 21 H 3.602539 2.458692 2.843454 3.401582 4.398648 22 O 3.216852 4.723481 5.110852 4.484020 3.042574 23 O 4.723493 3.216896 4.484015 5.110837 5.551966 6 7 8 9 10 6 H 0.000000 7 H 2.467471 0.000000 8 H 4.234284 2.459037 0.000000 9 C 3.515288 3.969317 3.453426 0.000000 10 H 4.190021 4.917033 4.290713 1.079664 0.000000 11 H 4.172174 4.382013 3.689806 1.083912 1.735815 12 C 2.204243 3.453446 3.969348 1.557268 2.194930 13 H 2.542771 3.689904 4.382169 2.171051 2.888216 14 H 2.502714 4.290718 4.917006 2.194930 2.345162 15 C 4.436539 5.095560 4.507525 2.911490 2.450308 16 C 3.636775 3.781865 3.273861 2.800364 2.905521 17 C 2.491622 3.273902 3.781804 3.179933 3.443902 18 C 2.936935 4.507514 5.095520 3.471780 3.374910 19 O 4.008020 5.332767 5.332766 3.188623 2.681134 20 H 4.398747 4.021366 3.128464 3.609805 3.754265 21 H 2.617031 3.128459 4.021217 4.132003 4.492545 22 O 5.551938 6.050164 5.058712 3.412405 2.717550 23 O 3.042580 5.058681 6.050121 4.315117 4.229679 11 12 13 14 15 11 H 0.000000 12 C 2.171051 0.000000 13 H 2.272310 1.083913 0.000000 14 H 2.888282 1.079663 1.735810 0.000000 15 C 3.904635 3.471662 4.523668 3.374653 0.000000 16 C 3.792785 3.179876 4.206797 3.443740 1.488725 17 C 4.206818 2.800394 3.792834 2.905469 2.358628 18 C 4.523787 2.911506 3.904616 2.450243 2.296345 19 O 4.213469 3.188543 4.213351 2.680916 1.395551 20 H 4.489968 4.131983 5.104803 4.492405 2.188478 21 H 5.104767 3.609833 4.490021 3.754245 3.278825 22 O 4.224152 4.314966 5.293402 4.229389 1.191291 23 O 5.293563 3.412465 4.224156 2.717588 3.421154 16 17 18 19 20 16 C 0.000000 17 C 1.457470 0.000000 18 C 2.358632 1.488711 0.000000 19 O 2.329980 2.329972 1.395559 0.000000 20 H 1.070820 2.220391 3.278800 3.244520 0.000000 21 H 2.220400 1.070818 2.188480 3.244539 2.595939 22 O 2.432075 3.527441 3.421158 2.265571 2.803821 23 O 3.527447 2.432070 1.191291 2.265571 4.414557 21 22 23 21 H 0.000000 22 O 4.414581 0.000000 23 O 2.803827 4.478915 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): 1.2175333 0.9165439 0.6929668 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 827.9829011070 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000136 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) = -605.631121971 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= 1.27D-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= 1.51D-02 2.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-08 1.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-10 1.20D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.13D-13 8.05D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.40D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.043450637 0.011098586 -0.023201332 2 6 -0.043452802 -0.011098869 -0.023205090 3 6 0.005526939 -0.007307885 -0.005726134 4 6 0.005527548 0.007307731 -0.005724639 5 1 -0.000984988 0.000637562 -0.000403477 6 1 -0.000985643 -0.000637647 -0.000403975 7 1 0.002731626 0.000325968 0.002524040 8 1 0.002731853 -0.000326349 0.002524186 9 6 0.000084383 0.000412850 -0.000957390 10 1 0.000316271 0.000244408 0.001110106 11 1 0.000973592 -0.000502488 -0.001514228 12 6 0.000086355 -0.000413118 -0.000956012 13 1 0.000974103 0.000502506 -0.001514138 14 1 0.000316460 -0.000244466 0.001110520 15 6 0.002053304 -0.001459361 0.001791822 16 6 0.036955039 -0.016898353 0.029811543 17 6 0.036955516 0.016898537 0.029815015 18 6 0.002051541 0.001459144 0.001792553 19 8 0.000611817 0.000000157 -0.005707098 20 1 -0.001530856 0.001205028 -0.000052293 21 1 -0.001530696 -0.001204666 -0.000052230 22 8 -0.002980182 0.000114825 -0.000530644 23 8 -0.002980545 -0.000114101 -0.000531103 ------------------------------------------------------------------- Cartesian Forces: Max 0.043452802 RMS 0.012355718 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 = 0.000008088 at pt 19 Maximum DWI gradient std dev = 0.003603330 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 = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.68336 # 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 1.310634 -1.330918 0.050438 2 6 0 1.310635 1.330938 0.050597 3 6 0 2.378282 0.668666 -0.664541 4 6 0 2.378279 -0.668554 -0.664630 5 1 0 1.272575 -2.404549 -0.014560 6 1 0 1.272532 2.404573 -0.014307 7 1 0 3.003611 1.231581 -1.329474 8 1 0 3.003606 -1.231383 -1.329636 9 6 0 1.004565 -0.778523 1.446861 10 1 0 0.061968 -1.171541 1.797757 11 1 0 1.766323 -1.138718 2.128352 12 6 0 1.004486 0.778384 1.446934 13 1 0 1.766134 1.138593 2.128541 14 1 0 0.061815 1.171274 1.797771 15 6 0 -1.368122 -1.148746 -0.196868 16 6 0 -0.218234 -0.735395 -1.051730 17 6 0 -0.218257 0.735423 -1.051722 18 6 0 -1.368146 1.148751 -0.196873 19 8 0 -1.901157 -0.000006 0.388666 20 1 0 -0.082983 -1.292404 -1.957710 21 1 0 -0.082950 1.292463 -1.957672 22 8 0 -1.759829 -2.239409 0.078237 23 8 0 -1.759881 2.239402 0.078243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.661856 0.000000 3 C 2.376847 1.445648 0.000000 4 C 1.445654 2.376843 1.337220 0.000000 5 H 1.076270 3.736249 3.330122 2.158437 0.000000 6 H 3.736246 1.076269 2.158440 3.330121 4.809122 7 H 3.367005 2.186466 1.072401 2.107977 4.236381 8 H 2.186474 3.367000 2.107977 1.072401 2.470266 9 C 1.532585 2.548148 2.905077 2.521424 2.202622 10 H 2.153529 3.297595 3.848971 3.417841 2.504071 11 H 2.135959 3.259435 3.382511 2.897635 2.537359 12 C 2.548152 1.532579 2.521444 2.905106 3.512677 13 H 3.259521 2.135960 2.897735 3.382648 4.170173 14 H 3.297527 2.153523 3.417838 3.848947 4.187719 15 C 2.696308 3.658662 4.190137 3.805904 2.929771 16 C 1.976578 2.796837 2.977112 2.626061 2.466639 17 C 2.796789 1.976678 2.626096 2.977078 3.627356 18 C 3.658658 2.696349 3.805905 4.190118 4.430867 19 O 3.493039 3.493037 4.457573 4.457573 4.002123 20 H 2.444649 3.585721 3.402338 2.849396 2.617295 21 H 3.585625 2.444730 2.849381 3.402234 4.391017 22 O 3.202167 4.709129 5.112004 4.488137 3.038315 23 O 4.709142 3.202208 4.488133 5.111990 5.547133 6 7 8 9 10 6 H 0.000000 7 H 2.470265 0.000000 8 H 4.236376 2.462963 0.000000 9 C 3.512679 3.967963 3.451114 0.000000 10 H 4.187795 4.920145 4.293880 1.079852 0.000000 11 H 4.170099 4.371013 3.673845 1.083718 1.736432 12 C 2.202626 3.451134 3.967995 1.556907 2.193997 13 H 2.537350 3.673944 4.371168 2.172558 2.889692 14 H 2.504094 4.293886 4.920119 2.193996 2.342814 15 C 4.430853 5.104978 4.516857 2.910078 2.454426 16 C 3.627399 3.785025 3.271619 2.782096 2.896258 17 C 2.466727 3.271658 3.784966 3.167056 3.440140 18 C 2.929777 4.516846 5.104939 3.470735 3.377503 19 O 4.002085 5.340932 5.340932 3.188900 2.685496 20 H 4.391113 4.036365 3.150434 3.610809 3.760206 21 H 2.617401 3.150428 4.036218 4.130680 4.493947 22 O 5.547103 6.059685 5.068387 3.413092 2.723240 23 O 3.038318 5.068355 6.059644 4.315454 4.232067 11 12 13 14 15 11 H 0.000000 12 C 2.172558 0.000000 13 H 2.277311 1.083719 0.000000 14 H 2.889756 1.079850 1.736427 0.000000 15 C 3.902755 3.470617 4.523606 3.377247 0.000000 16 C 3.770154 3.167000 4.190903 3.439981 1.491272 17 C 4.190923 2.782126 3.770202 2.896208 2.367078 18 C 4.523724 2.910095 3.902737 2.454363 2.297497 19 O 4.215872 3.188821 4.215756 2.685281 1.395198 20 H 4.487701 4.130660 5.101610 4.493809 2.184670 21 H 5.101573 3.610836 4.487753 3.760186 3.272858 22 O 4.224718 4.315303 5.295948 4.231778 1.191077 23 O 5.296108 3.413153 4.224723 2.723280 3.421798 16 17 18 19 20 16 C 0.000000 17 C 1.470818 0.000000 18 C 2.367083 1.491258 0.000000 19 O 2.334045 2.334036 1.395206 0.000000 20 H 1.072078 2.225128 3.272832 3.237519 0.000000 21 H 2.225138 1.072076 2.184673 3.237538 2.584867 22 O 2.432160 3.535941 3.421802 2.265230 2.802448 23 O 3.535948 2.432155 1.191077 2.265230 4.408032 21 22 23 21 H 0.000000 22 O 4.408058 0.000000 23 O 2.802453 4.478811 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): 1.2202866 0.9191476 0.6938895 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 828.6733058163 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.639962643 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= 1.26D-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= 1.51D-02 2.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.12D-06 1.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-08 1.35D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-10 1.22D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.19D-13 8.24D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.35D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.046031751 0.012041920 -0.025542964 2 6 -0.046034806 -0.012042327 -0.025547533 3 6 0.005188782 -0.006396200 -0.005816712 4 6 0.005189354 0.006395963 -0.005815376 5 1 -0.001208840 0.000739312 -0.000546854 6 1 -0.001209455 -0.000739390 -0.000547349 7 1 0.002953940 0.000430310 0.002887380 8 1 0.002954146 -0.000430747 0.002887501 9 6 -0.000121028 0.000489357 -0.001648452 10 1 0.000366671 0.000260824 0.001235698 11 1 0.001080038 -0.000562510 -0.001778968 12 6 -0.000119061 -0.000489584 -0.001647011 13 1 0.001080576 0.000562564 -0.001778876 14 1 0.000366843 -0.000260916 0.001236150 15 6 0.002600295 -0.001476928 0.002626927 16 6 0.039670054 -0.017040732 0.032516577 17 6 0.039671528 0.017041248 0.032520599 18 6 0.002598617 0.001476704 0.002627758 19 8 0.000200695 0.000000175 -0.006697526 20 1 -0.001222423 0.001335907 0.000229928 21 1 -0.001222294 -0.001335546 0.000229993 22 8 -0.003375739 0.000256590 -0.000815187 23 8 -0.003376145 -0.000255993 -0.000815703 ------------------------------------------------------------------- Cartesian Forces: Max 0.046034806 RMS 0.013212397 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 = 0.000007495 at pt 29 Maximum DWI gradient std dev = 0.002981813 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.96391 # 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 1.293203 -1.326301 0.040602 2 6 0 1.293203 1.326321 0.040759 3 6 0 2.380103 0.666406 -0.666678 4 6 0 2.380101 -0.666294 -0.666766 5 1 0 1.266721 -2.401225 -0.017329 6 1 0 1.266675 2.401249 -0.017077 7 1 0 3.017244 1.233889 -1.316186 8 1 0 3.017240 -1.233693 -1.316348 9 6 0 1.004478 -0.778326 1.446096 10 1 0 0.063675 -1.170394 1.803428 11 1 0 1.771364 -1.141312 2.119989 12 6 0 1.004400 0.778188 1.446170 13 1 0 1.771178 1.141188 2.120178 14 1 0 0.063523 1.170127 1.803445 15 6 0 -1.367040 -1.149289 -0.195735 16 6 0 -0.203130 -0.741645 -1.039186 17 6 0 -0.203153 0.741674 -1.039177 18 6 0 -1.367064 1.149295 -0.195739 19 8 0 -1.901169 -0.000006 0.386667 20 1 0 -0.087529 -1.286584 -1.956576 21 1 0 -0.087496 1.286645 -1.956538 22 8 0 -1.760820 -2.239316 0.077967 23 8 0 -1.760873 2.239308 0.077973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652622 0.000000 3 C 2.377493 1.455097 0.000000 4 C 1.455103 2.377489 1.332700 0.000000 5 H 1.076810 3.728093 3.327407 2.161335 0.000000 6 H 3.728090 1.076809 2.161339 3.327406 4.802474 7 H 3.371610 2.195941 1.072308 2.106749 4.238563 8 H 2.195949 3.371604 2.106749 1.072308 2.472833 9 C 1.535921 2.547131 2.905755 2.523703 2.200951 10 H 2.154902 3.294287 3.852415 3.423712 2.505478 11 H 2.141661 3.262062 3.376969 2.891748 2.531832 12 C 2.547136 1.535916 2.523724 2.905784 3.509887 13 H 3.262146 2.141663 2.891847 3.377105 4.167985 14 H 3.294219 2.154895 3.423710 3.852391 4.185386 15 C 2.676580 3.641630 4.190420 3.807390 2.921620 16 C 1.935660 2.771602 2.965546 2.611026 2.441078 17 C 2.771556 1.935757 2.611059 2.965512 3.616976 18 C 3.641628 2.676619 3.807391 4.190402 4.424346 19 O 3.476037 3.476034 4.459029 4.459028 3.995571 20 H 2.428316 3.566937 3.401061 2.852642 2.614784 21 H 3.566844 2.428394 2.852626 3.400958 4.381189 22 O 3.187798 4.694913 5.113215 4.491798 3.033364 23 O 4.694928 3.187838 4.491793 5.113201 5.541656 6 7 8 9 10 6 H 0.000000 7 H 2.472833 0.000000 8 H 4.238559 2.467582 0.000000 9 C 3.509889 3.966162 3.448140 0.000000 10 H 4.185461 4.923021 4.296575 1.080053 0.000000 11 H 4.167913 4.359024 3.656385 1.083515 1.737026 12 C 2.200956 3.448161 3.966194 1.556514 2.193073 13 H 2.531825 3.656484 4.359179 2.174108 2.891246 14 H 2.505501 4.296583 4.922997 2.193072 2.340521 15 C 4.424329 5.114381 4.526015 2.908147 2.458464 16 C 3.617017 3.788175 3.269513 2.763385 2.887121 17 C 2.441161 3.269551 3.788117 3.153626 3.436219 18 C 2.921624 4.526004 5.114344 3.469230 3.380036 19 O 3.995531 5.349111 5.349112 3.189194 2.690285 20 H 4.381282 4.050000 3.170533 3.609568 3.764836 21 H 2.614885 3.170527 4.049856 4.127279 4.494134 22 O 5.541624 6.069325 5.077918 3.413670 2.729211 23 O 3.033365 5.077887 6.069286 4.315674 4.234648 11 12 13 14 15 11 H 0.000000 12 C 2.174108 0.000000 13 H 2.282499 1.083515 0.000000 14 H 2.891309 1.080051 1.737021 0.000000 15 C 3.900285 3.469113 4.523068 3.379781 0.000000 16 C 3.746832 3.153572 4.174271 3.436063 1.494078 17 C 4.174288 2.763415 3.746881 2.887072 2.375241 18 C 4.523185 2.908165 3.900269 2.458404 2.298584 19 O 4.218351 3.189116 4.218236 2.690072 1.394754 20 H 4.482741 4.127259 5.095958 4.493996 2.180953 21 H 5.095920 3.609596 4.482794 3.764818 3.266716 22 O 4.225138 4.315524 5.298437 4.234359 1.190854 23 O 5.298596 3.413732 4.225145 2.729253 3.422370 16 17 18 19 20 16 C 0.000000 17 C 1.483319 0.000000 18 C 2.375247 1.494065 0.000000 19 O 2.338038 2.338029 1.394761 0.000000 20 H 1.073278 2.229085 3.266689 3.230381 0.000000 21 H 2.229095 1.073276 2.180956 3.230401 2.573229 22 O 2.432581 3.544099 3.422374 2.264840 2.801244 23 O 3.544106 2.432575 1.190854 2.264841 4.401294 21 22 23 21 H 0.000000 22 O 4.401321 0.000000 23 O 2.801248 4.478624 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): 1.2232297 0.9218403 0.6948154 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 829.4277441996 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.649259193 A.U. after 12 cycles NFock= 12 Conv=0.81D-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= 1.26D-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= 1.51D-02 2.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-06 1.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-08 1.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-10 1.24D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.09D-13 8.25D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.27D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.046992792 0.012596834 -0.027069011 2 6 -0.046996904 -0.012597490 -0.027074438 3 6 0.004540538 -0.005301947 -0.005673464 4 6 0.004541124 0.005301608 -0.005672310 5 1 -0.001433688 0.000822081 -0.000705481 6 1 -0.001434264 -0.000822164 -0.000705974 7 1 0.003067414 0.000520170 0.003196079 8 1 0.003067601 -0.000520653 0.003196173 9 6 -0.000359114 0.000541708 -0.002466413 10 1 0.000414634 0.000258115 0.001318355 11 1 0.001158895 -0.000597643 -0.002017584 12 6 -0.000357183 -0.000541879 -0.002464996 13 1 0.001159462 0.000597738 -0.002017515 14 1 0.000414794 -0.000258234 0.001318845 15 6 0.003241315 -0.001430131 0.003484267 16 6 0.041032303 -0.016395037 0.034317745 17 6 0.041034856 0.016395971 0.034322383 18 6 0.003239746 0.001429902 0.003485235 19 8 -0.000309155 0.000000195 -0.007601797 20 1 -0.000810913 0.001420196 0.000540833 21 1 -0.000810803 -0.001419830 0.000540933 22 8 -0.003703707 0.000415248 -0.001125644 23 8 -0.003704159 -0.000414756 -0.001126220 ------------------------------------------------------------------- Cartesian Forces: Max 0.046996904 RMS 0.013641963 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 = 0.000006823 at pt 67 Maximum DWI gradient std dev = 0.002535691 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.24446 # 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 1.276027 -1.321639 0.030545 2 6 0 1.276025 1.321659 0.030701 3 6 0 2.381607 0.664607 -0.668686 4 6 0 2.381605 -0.664496 -0.668773 5 1 0 1.260034 -2.397643 -0.020741 6 1 0 1.259986 2.397666 -0.020492 7 1 0 3.030907 1.236510 -1.301945 8 1 0 3.030904 -1.236316 -1.302107 9 6 0 1.004305 -0.778120 1.445031 10 1 0 0.065545 -1.169322 1.809257 11 1 0 1.776593 -1.143954 2.110829 12 6 0 1.004227 0.777981 1.445104 13 1 0 1.776409 1.143830 2.111018 14 1 0 0.065394 1.169054 1.809276 15 6 0 -1.365734 -1.149798 -0.194313 16 6 0 -0.188050 -0.747425 -1.026391 17 6 0 -0.188071 0.747455 -1.026380 18 6 0 -1.365758 1.149803 -0.194317 19 8 0 -1.901330 -0.000006 0.384473 20 1 0 -0.090086 -1.280550 -1.954025 21 1 0 -0.090052 1.280612 -1.953986 22 8 0 -1.761871 -2.239179 0.077616 23 8 0 -1.761924 2.239171 0.077621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.643298 0.000000 3 C 2.378320 1.463957 0.000000 4 C 1.463962 2.378315 1.329103 0.000000 5 H 1.077345 3.719693 3.324927 2.163716 0.000000 6 H 3.719690 1.077344 2.163720 3.324926 4.795310 7 H 3.376279 2.205177 1.072232 2.106258 4.240819 8 H 2.205184 3.376272 2.106257 1.072232 2.475189 9 C 1.539485 2.546219 2.906238 2.525476 2.199259 10 H 2.156915 3.291430 3.855858 3.429230 2.506885 11 H 2.147025 3.264468 3.370851 2.884806 2.526294 12 C 2.546224 1.539480 2.525497 2.906267 3.506955 13 H 3.264550 2.147028 2.884905 3.370986 4.165702 14 H 3.291363 2.156907 3.429228 3.855835 4.182996 15 C 2.656876 3.624586 4.190425 3.808304 2.912371 16 C 1.894824 2.746283 2.953798 2.595745 2.414850 17 C 2.746238 1.894916 2.595776 2.953764 3.605546 18 C 3.624585 2.656913 3.808305 4.190408 4.416932 19 O 3.459419 3.459414 4.460315 4.460315 3.988369 20 H 2.409662 3.546391 3.397793 2.853182 2.609274 21 H 3.546301 2.409737 2.853166 3.397691 4.369180 22 O 3.173787 4.680874 5.114426 4.495010 3.027656 23 O 4.680890 3.173825 4.495005 5.114413 5.535518 6 7 8 9 10 6 H 0.000000 7 H 2.475191 0.000000 8 H 4.240816 2.472826 0.000000 9 C 3.506957 3.963802 3.444389 0.000000 10 H 4.183070 4.925543 4.298654 1.080264 0.000000 11 H 4.165631 4.345911 3.637301 1.083305 1.737605 12 C 2.199264 3.444410 3.963834 1.556101 2.192195 13 H 2.526288 3.637400 4.346065 2.175678 2.892885 14 H 2.506908 4.298665 4.925522 2.192194 2.338376 15 C 4.416913 5.123647 4.534878 2.905629 2.462364 16 C 3.605585 3.791255 3.267522 2.744190 2.878057 17 C 2.414928 3.267557 3.791197 3.139587 3.432083 18 C 2.912372 4.534868 5.123613 3.467210 3.382496 19 O 3.988327 5.357233 5.357234 3.189508 2.695535 20 H 4.369270 4.062190 3.188657 3.606065 3.768141 21 H 2.609370 3.188649 4.062049 4.121809 4.493149 22 O 5.535484 6.079007 5.087245 3.414125 2.735439 23 O 3.027653 5.087215 6.078969 4.315771 4.237456 11 12 13 14 15 11 H 0.000000 12 C 2.175677 0.000000 13 H 2.287784 1.083305 0.000000 14 H 2.892947 1.080263 1.737601 0.000000 15 C 3.897169 3.467094 4.521984 3.382243 0.000000 16 C 3.722795 3.139535 4.156836 3.431929 1.497063 17 C 4.156850 2.744219 3.722843 2.878009 2.383021 18 C 4.522100 2.905647 3.897156 2.462307 2.299601 19 O 4.220905 3.189431 4.220792 2.695324 1.394230 20 H 4.475062 4.121790 5.087828 4.493013 2.177375 21 H 5.087790 3.606092 4.475114 3.768123 3.260476 22 O 4.225423 4.315621 5.300840 4.237168 1.190639 23 O 5.300997 3.414188 4.225432 2.735484 3.422868 16 17 18 19 20 16 C 0.000000 17 C 1.494880 0.000000 18 C 2.383027 1.497050 0.000000 19 O 2.341902 2.341893 1.394237 0.000000 20 H 1.074394 2.232248 3.260449 3.223193 0.000000 21 H 2.232257 1.074392 2.177378 3.223214 2.561162 22 O 2.433326 3.551849 3.422872 2.264399 2.800250 23 O 3.551856 2.433321 1.190639 2.264400 4.394436 21 22 23 21 H 0.000000 22 O 4.394464 0.000000 23 O 2.800254 4.478350 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): 1.2263870 0.9246354 0.6957507 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 830.2543165061 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.658740409 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= 1.26D-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= 1.51D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-06 1.94D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-08 1.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-10 1.28D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.91D-13 8.45D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 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 -0.046538619 0.012765165 -0.027762788 2 6 -0.046543856 -0.012766175 -0.027769053 3 6 0.003689575 -0.004201429 -0.005359242 4 6 0.003690235 0.004200979 -0.005358255 5 1 -0.001639493 0.000878294 -0.000863909 6 1 -0.001640042 -0.000878394 -0.000864405 7 1 0.003082455 0.000588354 0.003445653 8 1 0.003082627 -0.000588873 0.003445720 9 6 -0.000592864 0.000563668 -0.003363378 10 1 0.000459270 0.000237813 0.001354905 11 1 0.001208635 -0.000606056 -0.002217734 12 6 -0.000591008 -0.000563776 -0.003362074 13 1 0.001209232 0.000606191 -0.002217718 14 1 0.000459423 -0.000237947 0.001355436 15 6 0.003934995 -0.001338637 0.004305139 16 6 0.041144620 -0.015149193 0.035262629 17 6 0.041148228 0.015150597 0.035267895 18 6 0.003933584 0.001338418 0.004306269 19 8 -0.000876122 0.000000211 -0.008401169 20 1 -0.000355137 0.001460462 0.000842147 21 1 -0.000355024 -0.001460081 0.000842308 22 8 -0.003955105 0.000582139 -0.001443871 23 8 -0.003955608 -0.000581728 -0.001444504 ------------------------------------------------------------------- Cartesian Forces: Max 0.046543856 RMS 0.013689559 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 = 0.000006262 at pt 29 Maximum DWI gradient std dev = 0.002221295 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.52501 # 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 1.259145 -1.316956 0.020320 2 6 0 1.259141 1.316975 0.020473 3 6 0 2.382779 0.663196 -0.670564 4 6 0 2.382777 -0.663084 -0.670651 5 1 0 1.252480 -2.393844 -0.024842 6 1 0 1.252430 2.393867 -0.024595 7 1 0 3.044550 1.239405 -1.286670 8 1 0 3.044548 -1.239214 -1.286832 9 6 0 1.004050 -0.777910 1.443620 10 1 0 0.067607 -1.168366 1.815187 11 1 0 1.782012 -1.146593 2.100840 12 6 0 1.003973 0.777771 1.443694 13 1 0 1.781830 1.146470 2.101029 14 1 0 0.067456 1.168098 1.815208 15 6 0 -1.364162 -1.150271 -0.192593 16 6 0 -0.173045 -0.752701 -1.013326 17 6 0 -0.173065 0.752731 -1.013312 18 6 0 -1.364188 1.150276 -0.192597 19 8 0 -1.901653 -0.000006 0.382060 20 1 0 -0.090665 -1.274340 -1.950136 21 1 0 -0.090631 1.274404 -1.950097 22 8 0 -1.762987 -2.238994 0.077174 23 8 0 -1.763040 2.238987 0.077179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.633931 0.000000 3 C 2.379259 1.472251 0.000000 4 C 1.472256 2.379253 1.326280 0.000000 5 H 1.077856 3.711102 3.322653 2.165680 0.000000 6 H 3.711100 1.077855 2.165684 3.322653 4.787711 7 H 3.380958 2.214120 1.072169 2.106393 4.243139 8 H 2.214126 3.380951 2.106392 1.072169 2.477357 9 C 1.543187 2.545380 2.906450 2.526700 2.197577 10 H 2.159488 3.289023 3.859222 3.434343 2.508272 11 H 2.151970 3.266571 3.364065 2.876779 2.520825 12 C 2.545385 1.543182 2.526721 2.906479 3.503926 13 H 3.266652 2.151973 2.876877 3.364199 4.163336 14 H 3.288957 2.159479 3.434342 3.859201 4.180610 15 C 2.637207 3.607551 4.190070 3.808602 2.901971 16 C 1.854179 2.720929 2.941851 2.580249 2.388007 17 C 2.720886 1.854265 2.580277 2.941815 3.593075 18 C 3.607553 2.637241 3.808603 4.190054 4.408614 19 O 3.443234 3.443226 4.461414 4.461414 3.980526 20 H 2.388829 3.524229 3.392532 2.851076 2.600786 21 H 3.524143 2.388900 2.851059 3.392431 4.355066 22 O 3.160169 4.667054 5.115583 4.497788 3.021164 23 O 4.667072 3.160205 4.497783 5.115571 5.528733 6 7 8 9 10 6 H 0.000000 7 H 2.477360 0.000000 8 H 4.243136 2.478619 0.000000 9 C 3.503928 3.960768 3.439739 0.000000 10 H 4.180682 4.927583 4.299967 1.080483 0.000000 11 H 4.163266 4.331538 3.616476 1.083092 1.738176 12 C 2.197582 3.439760 3.960801 1.555681 2.191401 13 H 2.520821 3.616574 4.331691 2.177238 2.894605 14 H 2.508295 4.299980 4.927563 2.191399 2.336464 15 C 4.408592 5.132670 4.543347 2.902461 2.466064 16 C 3.593112 3.794222 3.265641 2.724477 2.869003 17 C 2.388080 3.265673 3.794165 3.124896 3.427673 18 C 2.901970 4.543337 5.132637 3.464629 3.384868 19 O 3.980482 5.365233 5.365235 3.189852 2.701278 20 H 4.355152 4.072920 3.204804 3.600337 3.770137 21 H 2.600878 3.204796 4.072781 4.114320 4.491049 22 O 5.528697 6.088657 5.096319 3.414445 2.741898 23 O 3.021159 5.096290 6.088621 4.315740 4.240518 11 12 13 14 15 11 H 0.000000 12 C 2.177237 0.000000 13 H 2.293063 1.083093 0.000000 14 H 2.894664 1.080482 1.738172 0.000000 15 C 3.893361 3.464513 4.520287 3.384616 0.000000 16 C 3.698030 3.124846 4.138550 3.427523 1.500142 17 C 4.138562 2.724505 3.698076 2.868956 2.390336 18 C 4.520401 2.902481 3.893349 2.466009 2.300546 19 O 4.223535 3.189776 4.223424 2.701068 1.393640 20 H 4.464711 4.114301 5.077253 4.490915 2.173970 21 H 5.077214 3.600364 4.464762 3.770121 3.254189 22 O 4.225586 4.315590 5.303120 4.240231 1.190443 23 O 5.303277 3.414509 4.225596 2.741945 3.423295 16 17 18 19 20 16 C 0.000000 17 C 1.505431 0.000000 18 C 2.390342 1.500130 0.000000 19 O 2.345578 2.345569 1.393645 0.000000 20 H 1.075410 2.234601 3.254161 3.216013 0.000000 21 H 2.234610 1.075408 2.173973 3.216034 2.548743 22 O 2.434373 3.559133 3.423298 2.263902 2.799501 23 O 3.559140 2.434368 1.190443 2.263903 4.387517 21 22 23 21 H 0.000000 22 O 4.387547 0.000000 23 O 2.799503 4.477981 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): 1.2297793 0.9275429 0.6966996 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 831.1598701233 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.668162503 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= 1.25D-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= 1.51D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.54D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-06 1.91D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-08 1.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-10 1.37D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.71D-13 8.85D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-15 4.58D-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 -0.044839451 0.012550695 -0.027624515 2 6 -0.044845783 -0.012552132 -0.027631524 3 6 0.002727107 -0.003194366 -0.004921163 4 6 0.002727908 0.003193797 -0.004920306 5 1 -0.001806925 0.000902759 -0.001006938 6 1 -0.001807462 -0.000902887 -0.001007442 7 1 0.003010224 0.000630257 0.003631259 8 1 0.003010392 -0.000630798 0.003631303 9 6 -0.000789806 0.000552720 -0.004288827 10 1 0.000499306 0.000202985 0.001344734 11 1 0.001228466 -0.000587691 -0.002368685 12 6 -0.000788069 -0.000552763 -0.004287723 13 1 0.001229090 0.000587865 -0.002368744 14 1 0.000499459 -0.000203124 0.001345301 15 6 0.004629483 -0.001219246 0.005045191 16 6 0.040104266 -0.013463860 0.035379122 17 6 0.040108815 0.013465750 0.035384967 18 6 0.004628286 0.001219060 0.005046495 19 8 -0.001463979 0.000000220 -0.009080899 20 1 0.000091270 0.001463490 0.001104380 21 1 0.000091408 -0.001463081 0.001104620 22 8 -0.004121721 0.000750711 -0.001754963 23 8 -0.004122285 -0.000750360 -0.001755644 ------------------------------------------------------------------- Cartesian Forces: Max 0.044845783 RMS 0.013391097 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= -0.0001588733 Current lowest Hessian eigenvalue = 0.0002303808 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005898 at pt 29 Maximum DWI gradient std dev = 0.002034065 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.80556 # 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 1.242601 -1.312279 0.009984 2 6 0 1.242594 1.312299 0.010134 3 6 0 2.383608 0.662103 -0.672313 4 6 0 2.383607 -0.661992 -0.672399 5 1 0 1.244055 -2.389879 -0.029656 6 1 0 1.244002 2.389901 -0.029411 7 1 0 3.058142 1.242535 -1.270254 8 1 0 3.058141 -1.242346 -1.270416 9 6 0 1.003724 -0.777703 1.441816 10 1 0 0.069893 -1.167566 1.821156 11 1 0 1.787627 -1.149176 2.089992 12 6 0 1.003647 0.777564 1.441891 13 1 0 1.787448 1.149054 2.090181 14 1 0 0.069743 1.167297 1.821179 15 6 0 -1.362288 -1.150709 -0.190559 16 6 0 -0.158174 -0.757440 -0.999971 17 6 0 -0.158191 0.757470 -0.999955 18 6 0 -1.362313 1.150714 -0.190562 19 8 0 -1.902153 -0.000006 0.379397 20 1 0 -0.089354 -1.267956 -1.945005 21 1 0 -0.089319 1.268022 -1.944964 22 8 0 -1.764172 -2.238756 0.076633 23 8 0 -1.764224 2.238749 0.076638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624578 0.000000 3 C 2.380255 1.480000 0.000000 4 C 1.480005 2.380249 1.324095 0.000000 5 H 1.078329 3.702392 3.320570 2.167323 0.000000 6 H 3.702390 1.078329 2.167328 3.320569 4.779780 7 H 3.385599 2.222718 1.072116 2.107048 4.245519 8 H 2.222724 3.385592 2.107048 1.072116 2.479360 9 C 1.546925 2.544579 2.906315 2.527326 2.195928 10 H 2.162528 3.287059 3.862428 3.438996 2.509623 11 H 2.156406 3.268291 3.356524 2.867637 2.515496 12 C 2.544583 1.546921 2.527347 2.906344 3.500849 13 H 3.268369 2.156411 2.867734 3.356656 4.160893 14 H 3.286993 2.162520 3.438997 3.862409 4.178290 15 C 2.617588 3.590556 4.189285 3.808246 2.890407 16 C 1.813843 2.695604 2.929696 2.564578 2.360639 17 C 2.695563 1.813923 2.564603 2.929659 3.579607 18 C 3.590562 2.617619 3.808248 4.189271 4.399414 19 O 3.427536 3.427526 4.462313 4.462313 3.972083 20 H 2.366020 3.500624 3.385324 2.846446 2.589450 21 H 3.500541 2.366086 2.846427 3.385223 4.338955 22 O 3.146980 4.653499 5.116638 4.500144 3.013895 23 O 4.653519 3.147013 4.500139 5.116625 5.521344 6 7 8 9 10 6 H 0.000000 7 H 2.479364 0.000000 8 H 4.245517 2.484882 0.000000 9 C 3.500851 3.956934 3.434054 0.000000 10 H 4.178361 4.929000 4.300353 1.080709 0.000000 11 H 4.160825 4.315756 3.593776 1.082879 1.738741 12 C 2.195935 3.434076 3.956968 1.555267 2.190724 13 H 2.515493 3.593873 4.315909 2.178759 2.896394 14 H 2.509647 4.300367 4.928983 2.190722 2.334864 15 C 4.399390 5.141358 4.551338 2.898585 2.469498 16 C 3.579642 3.797057 3.263887 2.704208 2.859891 17 C 2.360706 3.263917 3.797000 3.109510 3.422931 18 C 2.890403 4.551329 5.141327 3.461442 3.387130 19 O 3.972036 5.373062 5.373064 3.190246 2.707551 20 H 4.339039 4.082229 3.219076 3.592454 3.770862 21 H 2.589536 3.219067 4.082092 4.104877 4.487884 22 O 5.521306 6.098213 5.105103 3.414622 2.748563 23 O 3.013888 5.105074 6.098179 4.315580 4.243856 11 12 13 14 15 11 H 0.000000 12 C 2.178758 0.000000 13 H 2.298230 1.082879 0.000000 14 H 2.896452 1.080708 1.738737 0.000000 15 C 3.888814 3.461326 4.517911 3.386880 0.000000 16 C 3.672529 3.109462 4.119369 3.422784 1.503230 17 C 4.119379 2.704235 3.672573 2.859845 2.397107 18 C 4.518024 2.898605 3.888803 2.469446 2.301424 19 O 4.226251 3.190170 4.226142 2.707343 1.392991 20 H 4.451782 4.104859 5.064292 4.487752 2.170757 21 H 5.064251 3.592480 4.451831 3.770847 3.247869 22 O 4.225644 4.315430 5.305246 4.243570 1.190272 23 O 5.305401 3.414687 4.225656 2.748612 3.423649 16 17 18 19 20 16 C 0.000000 17 C 1.514910 0.000000 18 C 2.397112 1.503219 0.000000 19 O 2.349006 2.348997 1.392996 0.000000 20 H 1.076314 2.236115 3.247840 3.208860 0.000000 21 H 2.236124 1.076312 2.170761 3.208882 2.535979 22 O 2.435694 3.565892 3.423652 2.263340 2.799015 23 O 3.565898 2.435689 1.190272 2.263341 4.380549 21 22 23 21 H 0.000000 22 O 4.380580 0.000000 23 O 2.799016 4.477505 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): 1.2334271 0.9305713 0.6976646 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 832.1507434726 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.677300698 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= 1.25D-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= 1.50D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.53D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-06 1.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-08 1.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-10 1.44D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.61D-13 8.78D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.042020785 0.011955047 -0.026662076 2 6 -0.042028085 -0.011956951 -0.026669655 3 6 0.001728793 -0.002325297 -0.004390400 4 6 0.001729808 0.002324609 -0.004389621 5 1 -0.001918464 0.000892195 -0.001120578 6 1 -0.001919002 -0.000892357 -0.001121093 7 1 0.002860874 0.000643021 0.003746532 8 1 0.002861049 -0.000643568 0.003746561 9 6 -0.000922083 0.000509159 -0.005190406 10 1 0.000533197 0.000157455 0.001288925 11 1 0.001218134 -0.000543618 -0.002460747 12 6 -0.000920504 -0.000509140 -0.005189579 13 1 0.001218778 0.000543825 -0.002460902 14 1 0.000533356 -0.000157588 0.001289521 15 6 0.005266875 -0.001083492 0.005670308 16 6 0.037988764 -0.011468240 0.034670728 17 6 0.037994052 0.011470590 0.034677042 18 6 0.005265943 0.001083368 0.005671792 19 8 -0.002043910 0.000000222 -0.009626080 20 1 0.000482689 0.001437355 0.001306139 21 1 0.000482870 -0.001436908 0.001306465 22 8 -0.004195858 0.000915022 -0.002046078 23 8 -0.004196491 -0.000914710 -0.002046799 ------------------------------------------------------------------- Cartesian Forces: Max 0.042028085 RMS 0.012771408 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 = 0.000005723 at pt 29 Maximum DWI gradient std dev = 0.001973278 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.08611 # 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 1.226446 -1.307649 -0.000400 2 6 0 1.226436 1.307667 -0.000253 3 6 0 2.384083 0.661270 -0.673931 4 6 0 2.384082 -0.661159 -0.674017 5 1 0 1.234777 -2.385809 -0.035195 6 1 0 1.234721 2.385830 -0.034952 7 1 0 3.071676 1.245862 -1.252551 8 1 0 3.071676 -1.245675 -1.252712 9 6 0 1.003342 -0.777508 1.439560 10 1 0 0.072446 -1.166958 1.827101 11 1 0 1.793451 -1.151642 2.078245 12 6 0 1.003266 0.777369 1.439635 13 1 0 1.793276 1.151521 2.078433 14 1 0 0.072297 1.166689 1.827128 15 6 0 -1.360071 -1.151116 -0.188185 16 6 0 -0.143500 -0.761608 -0.986304 17 6 0 -0.143515 0.761640 -0.986285 18 6 0 -1.360097 1.151121 -0.188187 19 8 0 -1.902853 -0.000006 0.376440 20 1 0 -0.086301 -1.261359 -1.938734 21 1 0 -0.086265 1.261427 -1.938692 22 8 0 -1.765432 -2.238456 0.075977 23 8 0 -1.765485 2.238449 0.075982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.615317 0.000000 3 C 2.381262 1.487218 0.000000 4 C 1.487223 2.381255 1.322428 0.000000 5 H 1.078753 3.693651 3.318671 2.168736 0.000000 6 H 3.693650 1.078753 2.168741 3.318671 4.771639 7 H 3.390158 2.230914 1.072070 2.108130 4.247963 8 H 2.230919 3.390151 2.108130 1.072070 2.481220 9 C 1.550584 2.543774 2.905748 2.527289 2.194333 10 H 2.165934 3.285527 3.865390 3.443121 2.510927 11 H 2.160231 3.269536 3.348129 2.857335 2.510361 12 C 2.543779 1.550580 2.527310 2.905777 3.497773 13 H 3.269612 2.160237 2.857430 3.348259 4.158371 14 H 3.285463 2.165926 3.443123 3.865372 4.176104 15 C 2.598044 3.573647 4.188004 3.807200 2.877691 16 C 1.773956 2.670379 2.917333 2.548781 2.332870 17 C 2.670341 1.774027 2.548802 2.917296 3.565207 18 C 3.573656 2.598072 3.807202 4.187990 4.389379 19 O 3.412397 3.412383 4.463002 4.463003 3.963108 20 H 2.341492 3.475756 3.376244 2.839462 2.575480 21 H 3.475678 2.341552 2.839442 3.376145 4.320970 22 O 3.134257 4.640267 5.117543 4.502091 3.005882 23 O 4.640291 3.134288 4.502086 5.117532 5.513411 6 7 8 9 10 6 H 0.000000 7 H 2.481225 0.000000 8 H 4.247961 2.491537 0.000000 9 C 3.497775 3.952150 3.427173 0.000000 10 H 4.176174 4.929638 4.299631 1.080938 0.000000 11 H 4.158304 4.298382 3.569030 1.082667 1.739300 12 C 2.194339 3.427195 3.952184 1.554877 2.190198 13 H 2.510359 3.569126 4.298533 2.180208 2.898235 14 H 2.510952 4.299647 4.929624 2.190195 2.333647 15 C 4.389352 5.149637 4.558787 2.893934 2.472596 16 C 3.565239 3.799760 3.262307 2.683340 2.850647 17 C 2.332930 3.262334 3.799704 3.093377 3.417788 18 C 2.877684 4.558778 5.149607 3.457602 3.389256 19 O 3.963058 5.380682 5.380685 3.190721 2.714406 20 H 4.321050 4.090210 3.231670 3.582500 3.770361 21 H 2.575560 3.231659 4.090076 4.093542 4.483686 22 O 5.513370 6.107624 5.113574 3.414650 2.755419 23 O 3.005872 5.113546 6.107592 4.315292 4.247494 11 12 13 14 15 11 H 0.000000 12 C 2.180206 0.000000 13 H 2.303163 1.082667 0.000000 14 H 2.898291 1.080937 1.739297 0.000000 15 C 3.883478 3.457487 4.514785 3.389009 0.000000 16 C 3.646281 3.093332 4.099241 3.417644 1.506239 17 C 4.099248 2.683364 3.646322 2.850602 2.403250 18 C 4.514897 2.893955 3.883468 2.472546 2.302238 19 O 4.229074 3.190646 4.228967 2.714201 1.392289 20 H 4.436398 4.093525 5.049003 4.483557 2.167733 21 H 5.048962 3.582524 4.436445 3.770346 3.241484 22 O 4.225623 4.315142 5.307181 4.247209 1.190129 23 O 5.307335 3.414716 4.225636 2.755471 3.423930 16 17 18 19 20 16 C 0.000000 17 C 1.523248 0.000000 18 C 2.403254 1.506229 0.000000 19 O 2.352113 2.352105 1.392294 0.000000 20 H 1.077101 2.236729 3.241455 3.201704 0.000000 21 H 2.236736 1.077099 2.167736 3.201725 2.522786 22 O 2.437250 3.572057 3.423933 2.262702 2.798797 23 O 3.572063 2.437245 1.190129 2.262703 4.373488 21 22 23 21 H 0.000000 22 O 4.373520 0.000000 23 O 2.798797 4.476905 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): 1.2373549 0.9337292 0.6986463 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 833.2334507364 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.685941115 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= 1.25D-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= 1.50D-02 3.56D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.51D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-06 1.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-08 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-10 1.51D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.63D-13 8.46D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.038168801 0.010976440 -0.024887425 2 6 -0.038176838 -0.010978806 -0.024895313 3 6 0.000760033 -0.001604974 -0.003784895 4 6 0.000761326 0.001604166 -0.003784134 5 1 -0.001958566 0.000844662 -0.001192324 6 1 -0.001959113 -0.000844859 -0.001192847 7 1 0.002642838 0.000624600 0.003782716 8 1 0.002643035 -0.000625136 0.003782738 9 6 -0.000964801 0.000435271 -0.006012265 10 1 0.000559134 0.000105340 0.001189553 11 1 0.001177655 -0.000475560 -0.002484418 12 6 -0.000963410 -0.000435196 -0.006011777 13 1 0.001178309 0.000475793 -0.002484681 14 1 0.000559306 -0.000105455 0.001190167 15 6 0.005784247 -0.000937005 0.006151218 16 6 0.034853396 -0.009266457 0.033118250 17 6 0.034859143 0.009269197 0.033124847 18 6 0.005783619 0.000936975 0.006152878 19 8 -0.002594946 0.000000219 -0.010017461 20 1 0.000782133 0.001389021 0.001432432 21 1 0.000782363 -0.001388528 0.001432839 22 8 -0.004169676 0.001068218 -0.002304676 23 8 -0.004170387 -0.001067924 -0.002305420 ------------------------------------------------------------------- Cartesian Forces: Max 0.038176838 RMS 0.011845897 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 = 0.000005714 at pt 29 Maximum DWI gradient std dev = 0.002050702 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 3.36665 # 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 1.210752 -1.303118 -0.010761 2 6 0 1.210739 1.303135 -0.010618 3 6 0 2.384188 0.660646 -0.675409 4 6 0 2.384188 -0.660536 -0.675495 5 1 0 1.224683 -2.381710 -0.041465 6 1 0 1.224624 2.381730 -0.041226 7 1 0 3.085172 1.249345 -1.233350 8 1 0 3.085173 -1.249161 -1.233511 9 6 0 1.002932 -0.777333 1.436771 10 1 0 0.075325 -1.166579 1.832954 11 1 0 1.799514 -1.153919 2.065540 12 6 0 1.002856 0.777194 1.436846 13 1 0 1.799342 1.153799 2.065726 14 1 0 0.075177 1.166309 1.832984 15 6 0 -1.357469 -1.151492 -0.185426 16 6 0 -0.129104 -0.765159 -0.972293 17 6 0 -0.129117 0.765192 -0.972271 18 6 0 -1.357495 1.151497 -0.185428 19 8 0 -1.903790 -0.000006 0.373122 20 1 0 -0.081719 -1.254453 -1.931421 21 1 0 -0.081681 1.254525 -1.931376 22 8 0 -1.766778 -2.238083 0.075186 23 8 0 -1.766831 2.238076 0.075191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.606253 0.000000 3 C 2.382243 1.493895 0.000000 4 C 1.493899 2.382236 1.321182 0.000000 5 H 1.079119 3.685000 3.316967 2.169997 0.000000 6 H 3.685000 1.079118 2.170001 3.316966 4.763440 7 H 3.394590 2.238631 1.072027 2.109556 4.250479 8 H 2.238634 3.394582 2.109555 1.072027 2.482954 9 C 1.554023 2.542924 2.904644 2.526495 2.192803 10 H 2.169590 3.284419 3.868008 3.446628 2.512173 11 H 2.163314 3.270199 3.338756 2.845794 2.505469 12 C 2.542929 1.554021 2.526516 2.904674 3.494751 13 H 3.270272 2.163321 2.845886 3.338884 4.155756 14 H 3.284357 2.169583 3.446631 3.867992 4.174130 15 C 2.578615 3.556887 4.186159 3.805417 2.863855 16 C 1.734692 2.645343 2.904772 2.532918 2.304868 17 C 2.645309 1.734755 2.532935 2.904734 3.549953 18 C 3.556900 2.578638 3.805418 4.186146 4.378575 19 O 3.397917 3.397900 4.463478 4.463480 3.953700 20 H 2.315553 3.449810 3.365393 2.830333 2.559165 21 H 3.449737 2.315605 2.830311 3.365294 4.301227 22 O 3.122056 4.627439 5.118256 4.503631 2.997178 23 O 4.627467 3.122083 4.503626 5.118246 5.505015 6 7 8 9 10 6 H 0.000000 7 H 2.482960 0.000000 8 H 4.250477 2.498506 0.000000 9 C 3.494753 3.946225 3.418882 0.000000 10 H 4.174199 4.929309 4.297582 1.081170 0.000000 11 H 4.155691 4.279166 3.541995 1.082456 1.739852 12 C 2.192809 3.418905 3.946260 1.554527 2.189856 13 H 2.505466 3.542088 4.279316 2.181541 2.900099 14 H 2.512198 4.297601 4.929297 2.189853 2.332889 15 C 4.378545 5.157443 4.565642 2.888427 2.475275 16 C 3.549983 3.802361 3.260992 2.661812 2.841186 17 C 2.304920 3.261015 3.802305 3.076427 3.412159 18 C 2.863844 4.565633 5.157415 3.453046 3.391212 19 O 3.953647 5.388077 5.388080 3.191335 2.721930 20 H 4.301302 4.097012 3.242886 3.570551 3.768675 21 H 2.559237 3.242873 4.096880 4.080349 4.478457 22 O 5.504972 6.116849 5.121726 3.414528 2.762465 23 O 2.997165 5.121699 6.116819 4.314879 4.251465 11 12 13 14 15 11 H 0.000000 12 C 2.181540 0.000000 13 H 2.307717 1.082456 0.000000 14 H 2.900151 1.081169 1.739848 0.000000 15 C 3.877292 3.452931 4.510821 3.390967 0.000000 16 C 3.619272 3.076384 4.078096 3.412020 1.509069 17 C 4.078100 2.661833 3.619309 2.841142 2.408662 18 C 4.510931 2.888448 3.877282 2.475228 2.302990 19 O 4.232051 3.191261 4.231946 2.721727 1.391533 20 H 4.418692 4.080333 5.031427 4.478332 2.164864 21 H 5.031385 3.570573 4.418736 3.768660 3.234949 22 O 4.225560 4.314730 5.308891 4.251181 1.190014 23 O 5.309043 3.414594 4.225575 2.762520 3.424131 16 17 18 19 20 16 C 0.000000 17 C 1.530352 0.000000 18 C 2.408666 1.509061 0.000000 19 O 2.354806 2.354798 1.391537 0.000000 20 H 1.077767 2.236333 3.234918 3.194449 0.000000 21 H 2.236339 1.077766 2.164868 3.194470 2.508978 22 O 2.438994 3.577536 3.424133 2.261974 2.798826 23 O 3.577540 2.438990 1.190014 2.261975 4.366218 21 22 23 21 H 0.000000 22 O 4.366252 0.000000 23 O 2.798824 4.476159 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): 1.2415957 0.9370254 0.6996431 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 834.4153839824 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.693874948 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= 1.25D-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= 1.50D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.49D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-06 2.10D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-08 1.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-10 1.54D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.79D-13 8.08D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.033343873 0.009611550 -0.022318909 2 6 -0.033352296 -0.009614314 -0.022326750 3 6 -0.000116959 -0.001026051 -0.003112456 4 6 -0.000115336 0.001025131 -0.003111655 5 1 -0.001913323 0.000759205 -0.001211039 6 1 -0.001913874 -0.000759435 -0.001211558 7 1 0.002362632 0.000572902 0.003727558 8 1 0.002362863 -0.000573408 0.003727584 9 6 -0.000893742 0.000334719 -0.006690838 10 1 0.000574997 0.000050929 0.001049195 11 1 0.001107038 -0.000385728 -0.002429267 12 6 -0.000892557 -0.000334599 -0.006690732 13 1 0.001107688 0.000385974 -0.002429644 14 1 0.000575187 -0.000051016 0.001049811 15 6 0.006111358 -0.000780290 0.006457449 16 6 0.030737260 -0.006949293 0.030684135 17 6 0.030743093 0.006952295 0.030690739 18 6 0.006111050 0.000780381 0.006459267 19 8 -0.003104001 0.000000213 -0.010226309 20 1 0.000960858 0.001322382 0.001473110 21 1 0.000961129 -0.001321846 0.001473577 22 8 -0.004034199 0.001201172 -0.002516261 23 8 -0.004034992 -0.001200875 -0.002517008 ------------------------------------------------------------------- Cartesian Forces: Max 0.033352296 RMS 0.010624174 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 = 0.002303572 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.64719 # 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 1.195630 -1.298766 -0.021013 2 6 0 1.195612 1.298782 -0.020874 3 6 0 2.383901 0.660194 -0.676726 4 6 0 2.383902 -0.660084 -0.676811 5 1 0 1.213831 -2.377680 -0.048477 6 1 0 1.213769 2.377699 -0.048240 7 1 0 3.098691 1.252938 -1.212343 8 1 0 3.098693 -1.252757 -1.212504 9 6 0 1.002537 -0.777189 1.433334 10 1 0 0.078621 -1.166473 1.838634 11 1 0 1.805873 -1.155908 2.051785 12 6 0 1.002462 0.777051 1.433409 13 1 0 1.805705 1.155790 2.051969 14 1 0 0.078473 1.166202 1.838668 15 6 0 -1.354431 -1.151835 -0.182210 16 6 0 -0.115104 -0.768021 -0.957892 17 6 0 -0.115114 0.768056 -0.957867 18 6 0 -1.354457 1.151840 -0.182211 19 8 0 -1.905031 -0.000006 0.369336 20 1 0 -0.075897 -1.247084 -1.923151 21 1 0 -0.075858 1.247158 -1.923103 22 8 0 -1.768228 -2.237619 0.074226 23 8 0 -1.768281 2.237612 0.074230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.597548 0.000000 3 C 2.383164 1.499989 0.000000 4 C 1.499992 2.383158 1.320278 0.000000 5 H 1.079417 3.676611 3.315485 2.171176 0.000000 6 H 3.676610 1.079417 2.171181 3.315484 4.755379 7 H 3.398838 2.245753 1.071986 2.111248 4.253077 8 H 2.245755 3.398830 2.111248 1.071986 2.484576 9 C 1.557066 2.541979 2.902859 2.524796 2.191342 10 H 2.173361 3.283735 3.870150 3.449379 2.513347 11 H 2.165479 3.270143 3.328230 2.832877 2.500868 12 C 2.541983 1.557064 2.524816 2.902888 3.491846 13 H 3.270213 2.165488 2.832967 3.328355 4.153023 14 H 3.283675 2.173355 3.449384 3.870136 4.172463 15 C 2.559371 3.540377 4.183673 3.802838 2.848955 16 C 1.696306 2.620621 2.892037 2.517079 2.276863 17 C 2.620591 1.696358 2.517092 2.891998 3.533941 18 C 3.540395 2.559389 3.802839 4.183661 4.367092 19 O 3.384264 3.384243 4.463748 4.463750 3.944008 20 H 2.288575 3.422985 3.352893 2.819316 2.540875 21 H 3.422916 2.288619 2.819291 3.352795 4.279834 22 O 3.110461 4.615140 5.118732 4.504759 2.987866 23 O 4.615172 3.110484 4.504753 5.118723 5.496269 6 7 8 9 10 6 H 0.000000 7 H 2.484583 0.000000 8 H 4.253076 2.505695 0.000000 9 C 3.491847 3.938894 3.408885 0.000000 10 H 4.172530 4.927761 4.293917 1.081402 0.000000 11 H 4.152959 4.257751 3.512313 1.082247 1.740387 12 C 2.191348 3.408907 3.938929 1.554240 2.189743 13 H 2.500865 3.512404 4.257898 2.182704 2.901937 14 H 2.513373 4.293938 4.927752 2.189739 2.332674 15 C 4.367059 5.164726 4.571871 2.881950 2.477430 16 C 3.533967 3.804931 3.260105 2.639539 2.831405 17 C 2.276906 3.260124 3.804876 3.058557 3.405929 18 C 2.848940 4.571861 5.164701 3.447689 3.392948 19 O 3.943952 5.395257 5.395262 3.192187 2.730267 20 H 4.279904 4.102849 3.253164 3.556657 3.765820 21 H 2.540939 3.253148 4.102719 4.065291 4.472152 22 O 5.496222 6.125858 5.129575 3.414259 2.769719 23 O 2.987850 5.129549 6.125830 4.314351 4.255815 11 12 13 14 15 11 H 0.000000 12 C 2.182702 0.000000 13 H 2.311698 1.082247 0.000000 14 H 2.901987 1.081401 1.740384 0.000000 15 C 3.870177 3.447574 4.505901 3.392706 0.000000 16 C 3.591485 3.058517 4.055838 3.405795 1.511597 17 C 4.055840 2.639557 3.591517 2.831361 2.413199 18 C 4.506010 2.881972 3.870168 2.477387 2.303675 19 O 4.235275 3.192113 4.235172 2.730067 1.390710 20 H 4.398805 4.065277 5.011567 4.472031 2.162081 21 H 5.011524 3.556677 4.398843 3.765805 3.228099 22 O 4.225522 4.314202 5.310338 4.255533 1.189922 23 O 5.310488 3.414327 4.225538 2.769777 3.424235 16 17 18 19 20 16 C 0.000000 17 C 1.536078 0.000000 18 C 2.413202 1.511590 0.000000 19 O 2.356952 2.356945 1.390713 0.000000 20 H 1.078314 2.234748 3.228068 3.186915 0.000000 21 H 2.234753 1.078313 2.162084 3.186937 2.494243 22 O 2.440861 3.582190 3.424237 2.261132 2.799045 23 O 3.582193 2.440857 1.189922 2.261133 4.358532 21 22 23 21 H 0.000000 22 O 4.358567 0.000000 23 O 2.799041 4.475232 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): 1.2461985 0.9404693 0.7006486 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 835.7053773133 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.700895825 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= 1.25D-01 4.89D-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= 1.49D-02 3.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-06 2.22D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-08 1.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-10 1.53D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.65D-13 7.64D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-15 5.09D-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 -0.027604064 0.007862582 -0.018992548 2 6 -0.027612381 -0.007865604 -0.018999879 3 6 -0.000834424 -0.000573046 -0.002373984 4 6 -0.000832449 0.000572026 -0.002373089 5 1 -0.001770067 0.000636036 -0.001166732 6 1 -0.001770606 -0.000636286 -0.001167226 7 1 0.002024824 0.000485042 0.003563624 8 1 0.002025099 -0.000485498 0.003563667 9 6 -0.000682813 0.000212335 -0.007146851 10 1 0.000578089 -0.000001080 0.000870820 11 1 0.001005943 -0.000277075 -0.002282737 12 6 -0.000681835 -0.000212184 -0.007147138 13 1 0.001006571 0.000277319 -0.002283221 14 1 0.000578300 0.000001032 0.000871416 15 6 0.006164737 -0.000609528 0.006549766 16 6 0.025681064 -0.004611602 0.027320963 17 6 0.025686510 0.004614677 0.027327198 18 6 0.006164734 0.000609760 0.006551710 19 8 -0.003566002 0.000000209 -0.010206786 20 1 0.000997860 0.001236292 0.001421661 21 1 0.000998149 -0.001235727 0.001422152 22 8 -0.003778183 0.001300211 -0.002661031 23 8 -0.003779057 -0.001299889 -0.002661756 ------------------------------------------------------------------- Cartesian Forces: Max 0.027612381 RMS 0.009116582 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 = 0.002817169 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 = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 3.92770 # 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 1.181272 -1.294727 -0.031044 2 6 0 1.181250 1.294741 -0.030909 3 6 0 2.383193 0.659883 -0.677827 4 6 0 2.383195 -0.659773 -0.677912 5 1 0 1.202323 -2.373868 -0.056245 6 1 0 1.202258 2.373885 -0.056012 7 1 0 3.112354 1.256566 -1.189066 8 1 0 3.112359 -1.256388 -1.189227 9 6 0 1.002242 -0.777095 1.429071 10 1 0 0.082480 -1.166693 1.844022 11 1 0 1.812634 -1.157464 2.036851 12 6 0 1.002167 0.776956 1.429145 13 1 0 1.812470 1.157347 2.037031 14 1 0 0.082334 1.166423 1.844059 15 6 0 -1.350894 -1.152133 -0.178412 16 6 0 -0.101688 -0.770080 -0.943037 17 6 0 -0.101695 0.770116 -0.943008 18 6 0 -1.350921 1.152138 -0.178412 19 8 0 -1.906702 -0.000006 0.364911 20 1 0 -0.069258 -1.239011 -1.913985 21 1 0 -0.069217 1.239089 -1.913934 22 8 0 -1.769809 -2.237037 0.073041 23 8 0 -1.769863 2.237031 0.073045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589467 0.000000 3 C 2.383997 1.505395 0.000000 4 C 1.505397 2.383990 1.319656 0.000000 5 H 1.079640 3.668756 3.314281 2.172337 0.000000 6 H 3.668756 1.079640 2.172341 3.314280 4.747752 7 H 3.402821 2.252099 1.071948 2.113128 4.255767 8 H 2.252100 3.402814 2.113127 1.071948 2.486090 9 C 1.559465 2.540883 2.900164 2.521938 2.189950 10 H 2.177064 3.283492 3.871612 3.451145 2.514425 11 H 2.166483 3.269187 3.316288 2.818364 2.496631 12 C 2.540886 1.559464 2.521958 2.900193 3.489146 13 H 3.269253 2.166493 2.818448 3.316409 4.150128 14 H 3.283433 2.177059 3.451151 3.871601 4.171234 15 C 2.540456 3.524302 4.180457 3.799387 2.833105 16 C 1.659208 2.596418 2.879195 2.501420 2.249218 17 C 2.596393 1.659248 2.501428 2.879156 3.517307 18 C 3.524325 2.540468 3.799386 4.180447 4.355077 19 O 3.371745 3.371718 4.463849 4.463853 3.934289 20 H 2.261061 3.395533 3.338922 2.806763 2.521114 21 H 3.395470 2.261094 2.806734 3.338825 4.256910 22 O 3.099623 4.603586 5.118923 4.505455 2.978088 23 O 4.603623 3.099642 4.505449 5.118915 5.487348 6 7 8 9 10 6 H 0.000000 7 H 2.486098 0.000000 8 H 4.255766 2.512954 0.000000 9 C 3.489147 3.929757 3.396734 0.000000 10 H 4.171297 4.924627 4.288218 1.081634 0.000000 11 H 4.150067 4.233599 3.479461 1.082041 1.740890 12 C 2.189956 3.396755 3.929793 1.554051 2.189913 13 H 2.496628 3.479547 4.233742 2.183610 2.903667 14 H 2.514451 4.288240 4.924621 2.189910 2.333116 15 C 4.355039 5.171445 4.577471 2.874353 2.478914 16 C 3.517328 3.807610 3.259939 2.616411 2.821155 17 C 2.249251 3.259953 3.807556 3.039621 3.398925 18 C 2.833084 4.577461 5.171422 3.441411 3.394386 19 O 3.934229 5.402290 5.402297 3.193471 2.739667 20 H 4.256975 4.108049 3.263167 3.540834 3.761764 21 H 2.521167 3.263148 4.107923 4.048296 4.464643 22 O 5.487298 6.134631 5.137174 3.413871 2.777226 23 O 2.978067 5.137147 6.134606 4.313736 4.260619 11 12 13 14 15 11 H 0.000000 12 C 2.183608 0.000000 13 H 2.314811 1.082041 0.000000 14 H 2.903714 1.081634 1.740888 0.000000 15 C 3.862037 3.441297 4.499863 3.394147 0.000000 16 C 3.562923 3.039583 4.032342 3.398795 1.513648 17 C 4.032342 2.616424 3.562950 2.821112 2.416640 18 C 4.499969 2.874374 3.862027 2.478873 2.304271 19 O 4.238932 3.193397 4.238831 2.739471 1.389791 20 H 4.376902 4.048283 4.989385 4.464526 2.159248 21 H 4.989342 3.540849 4.376934 3.761750 3.220664 22 O 4.225626 4.313586 5.311480 4.260338 1.189847 23 O 5.311629 3.413939 4.225644 2.777287 3.424207 16 17 18 19 20 16 C 0.000000 17 C 1.540195 0.000000 18 C 2.416641 1.513642 0.000000 19 O 2.358350 2.358344 1.389794 0.000000 20 H 1.078745 2.231690 3.220632 3.178789 0.000000 21 H 2.231694 1.078743 2.159251 3.178811 2.478101 22 O 2.442745 3.585796 3.424209 2.260141 2.799322 23 O 3.585797 2.442741 1.189847 2.260142 4.350082 21 22 23 21 H 0.000000 22 O 4.350120 0.000000 23 O 2.799316 4.474068 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): 1.2512383 0.9440658 0.7016463 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 837.1135254063 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.706803364 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= 1.25D-01 5.07D-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= 1.49D-02 4.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-06 2.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-08 1.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-10 1.46D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.22D-13 7.36D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.82D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.021051377 0.005755585 -0.014991200 2 6 -0.021058935 -0.005758625 -0.014997460 3 6 -0.001306758 -0.000228296 -0.001568376 4 6 -0.001304463 0.000227203 -0.001567347 5 1 -0.001517614 0.000477680 -0.001050606 6 1 -0.001518107 -0.000477931 -0.001051040 7 1 0.001632115 0.000356965 0.003265708 8 1 0.001632438 -0.000357347 0.003265786 9 6 -0.000302249 0.000074816 -0.007270564 10 1 0.000564616 -0.000044836 0.000658411 11 1 0.000873533 -0.000154584 -0.002029071 12 6 -0.000301451 -0.000074656 -0.007271210 13 1 0.000874115 0.000154802 -0.002029636 14 1 0.000564851 0.000044836 0.000658956 15 6 0.005837027 -0.000418646 0.006369208 16 6 0.019769627 -0.002381669 0.022990248 17 6 0.019774112 0.002384550 0.022995627 18 6 0.005837263 0.000419021 0.006371210 19 8 -0.003984937 0.000000206 -0.009883018 20 1 0.000880701 0.001122200 0.001275238 21 1 0.000880967 -0.001121639 0.001275702 22 8 -0.003387265 0.001343150 -0.002707951 23 8 -0.003388209 -0.001342783 -0.002708618 ------------------------------------------------------------------- Cartesian Forces: Max 0.022995627 RMS 0.007347260 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.003793886 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 = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 4.20816 # 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 1.168051 -1.291246 -0.040685 2 6 0 1.168024 1.291258 -0.040554 3 6 0 2.382038 0.659692 -0.678590 4 6 0 2.382041 -0.659583 -0.678674 5 1 0 1.190397 -2.370529 -0.064789 6 1 0 1.190327 2.370544 -0.064559 7 1 0 3.126381 1.260076 -1.162837 8 1 0 3.126389 -1.259901 -1.162997 9 6 0 1.002229 -0.777077 1.423690 10 1 0 0.087167 -1.167316 1.848901 11 1 0 1.819987 -1.158335 2.020589 12 6 0 1.002156 0.776939 1.423764 13 1 0 1.819829 1.158220 2.020765 14 1 0 0.087022 1.167046 1.848943 15 6 0 -1.346802 -1.152356 -0.173821 16 6 0 -0.089213 -0.771151 -0.927636 17 6 0 -0.089217 0.771189 -0.927605 18 6 0 -1.346828 1.152361 -0.173819 19 8 0 -1.909077 -0.000006 0.359545 20 1 0 -0.062511 -1.229893 -1.903965 21 1 0 -0.062468 1.229976 -1.903910 22 8 0 -1.771572 -2.236297 0.071539 23 8 0 -1.771627 2.236291 0.071543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582505 0.000000 3 C 2.384711 1.509900 0.000000 4 C 1.509901 2.384705 1.319275 0.000000 5 H 1.079783 3.661936 3.313457 2.173525 0.000000 6 H 3.661936 1.079783 2.173528 3.313456 4.741073 7 H 3.406395 2.257356 1.071916 2.115076 4.258526 8 H 2.257355 3.406389 2.115076 1.071916 2.487493 9 C 1.560853 2.539588 2.896163 2.517464 2.188622 10 H 2.180414 3.283729 3.872028 3.451504 2.515362 11 H 2.165996 3.267089 3.302528 2.801907 2.492910 12 C 2.539591 1.560854 2.517482 2.896192 3.486801 13 H 3.267151 2.166006 2.801986 3.302645 4.147022 14 H 3.283674 2.180411 3.451511 3.872019 4.170640 15 C 2.522202 3.509040 4.176429 3.794994 2.816596 16 C 1.624160 2.573148 2.866429 2.486267 2.222592 17 C 2.573128 1.624188 2.486270 2.866390 3.500322 18 C 3.509068 2.522208 3.794991 4.176421 4.342828 19 O 3.360983 3.360951 4.463922 4.463927 3.925071 20 H 2.233800 3.367895 3.323837 2.793283 2.500680 21 H 3.367840 2.233823 2.793249 3.323742 4.232691 22 O 3.089839 4.593195 5.118781 4.505702 2.968141 23 O 4.593236 3.089854 4.505696 5.118776 5.478591 6 7 8 9 10 6 H 0.000000 7 H 2.487500 0.000000 8 H 4.258525 2.519978 0.000000 9 C 3.486801 3.918181 3.381734 0.000000 10 H 4.170701 4.919311 4.279833 1.081864 0.000000 11 H 4.146963 4.205898 3.442706 1.081838 1.741328 12 C 2.188628 3.381754 3.918216 1.554016 2.190450 13 H 2.492905 3.442786 4.206037 2.184111 2.905129 14 H 2.515388 4.279857 4.919309 2.190447 2.334362 15 C 4.342785 5.177582 4.582518 2.865454 2.479495 16 C 3.500338 3.810675 3.261038 2.592300 2.810199 17 C 2.222615 3.261046 3.810624 3.019432 3.390855 18 C 2.816569 4.582506 5.177563 3.434070 3.395385 19 O 3.925007 5.409371 5.409380 3.195614 2.750597 20 H 4.232749 4.113181 3.273992 3.523068 3.756371 21 H 2.500720 3.273967 4.113058 4.029239 4.455669 22 O 5.478536 6.143148 5.144653 3.413446 2.785075 23 O 2.968117 5.144625 6.143127 4.313116 4.265988 11 12 13 14 15 11 H 0.000000 12 C 2.184109 0.000000 13 H 2.316556 1.081838 0.000000 14 H 2.905172 1.081864 1.741326 0.000000 15 C 3.852795 3.433957 4.492496 3.395151 0.000000 16 C 3.533694 3.019396 4.007490 3.390731 1.514954 17 C 4.007489 2.592308 3.533713 2.810157 2.418622 18 C 4.492601 2.865474 3.852785 2.479458 2.304717 19 O 4.243432 3.195541 4.243333 2.750405 1.388720 20 H 4.353280 4.029227 4.964856 4.455557 2.156110 21 H 4.964812 3.523079 4.353305 3.756356 3.212199 22 O 4.226121 4.312965 5.312287 4.265710 1.189773 23 O 5.312434 3.413514 4.226139 2.785142 3.423975 16 17 18 19 20 16 C 0.000000 17 C 1.542339 0.000000 18 C 2.418622 1.514949 0.000000 19 O 2.358688 2.358683 1.388723 0.000000 20 H 1.079062 2.226728 3.212165 3.169528 0.000000 21 H 2.226731 1.079061 2.156112 3.169550 2.459868 22 O 2.444451 3.587977 3.423976 2.258950 2.799349 23 O 3.587977 2.444447 1.189773 2.258951 4.340292 21 22 23 21 H 0.000000 22 O 4.340332 0.000000 23 O 2.799340 4.472588 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): 1.2568289 0.9477934 0.7025897 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 838.6468623364 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.711419174 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= 1.25D-01 5.17D-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= 1.49D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.43D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-08 1.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-10 1.33D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.97D-13 7.29D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.62D-15 4.68D-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 -0.013934865 0.003386559 -0.010512668 2 6 -0.013940884 -0.003389258 -0.010517259 3 6 -0.001411920 0.000023878 -0.000705814 4 6 -0.001409435 -0.000024993 -0.000704641 5 1 -0.001149587 0.000292530 -0.000856671 6 1 -0.001149982 -0.000292752 -0.000857001 7 1 0.001186235 0.000184754 0.002797735 8 1 0.001186592 -0.000185040 0.002797867 9 6 0.000278115 -0.000066464 -0.006894573 10 1 0.000528726 -0.000071774 0.000419850 11 1 0.000709082 -0.000029108 -0.001650252 12 6 0.000278801 0.000066599 -0.006895469 13 1 0.000709589 0.000029269 -0.001650846 14 1 0.000528985 0.000071824 0.000420307 15 6 0.004981925 -0.000204420 0.005819525 16 6 0.013234308 -0.000473945 0.017711553 17 6 0.013237225 0.000476300 0.017715529 18 6 0.004982262 0.000204909 0.005821461 19 8 -0.004375427 0.000000202 -0.009126990 20 1 0.000611564 0.000960875 0.001036995 21 1 0.000611753 -0.000960370 0.001037367 22 8 -0.002846038 0.001290656 -0.002602724 23 8 -0.002847022 -0.001290229 -0.002603280 ------------------------------------------------------------------- Cartesian Forces: Max 0.017715529 RMS 0.005382689 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 = 0.000005911 at pt 28 Maximum DWI gradient std dev = 0.005736880 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 = 0.28031 NET REACTION COORDINATE UP TO THIS POINT = 4.48847 # 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 1.156777 -1.288832 -0.049651 2 6 0 1.156744 1.288841 -0.049523 3 6 0 2.380499 0.659606 -0.678709 4 6 0 2.380506 -0.659499 -0.678792 5 1 0 1.178739 -2.368174 -0.074063 6 1 0 1.178666 2.368186 -0.073836 7 1 0 3.141142 1.263077 -1.132804 8 1 0 3.141154 -1.262905 -1.132963 9 6 0 1.002974 -0.777194 1.416730 10 1 0 0.093191 -1.168408 1.852803 11 1 0 1.828301 -1.158081 2.002996 12 6 0 1.002901 0.777056 1.416803 13 1 0 1.828149 1.157968 2.003165 14 1 0 0.093050 1.168139 1.852850 15 6 0 -1.342212 -1.152419 -0.168085 16 6 0 -0.078419 -0.770982 -0.911618 17 6 0 -0.078421 0.771022 -0.911583 18 6 0 -1.342238 1.152425 -0.168081 19 8 0 -1.912844 -0.000005 0.352682 20 1 0 -0.057109 -1.219339 -1.893130 21 1 0 -0.057064 1.219427 -1.893071 22 8 0 -1.773616 -2.235348 0.069559 23 8 0 -1.773671 2.235342 0.069562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577673 0.000000 3 C 2.385293 1.513073 0.000000 4 C 1.513074 2.385288 1.319105 0.000000 5 H 1.079841 3.657163 3.313197 2.174743 0.000000 6 H 3.657163 1.079841 2.174746 3.313195 4.736359 7 H 3.409277 2.260973 1.071894 2.116836 4.261213 8 H 2.260971 3.409272 2.116835 1.071894 2.488766 9 C 1.560673 2.538118 2.890127 2.510509 2.187367 10 H 2.182898 3.284518 3.870655 3.449604 2.516081 11 H 2.163654 3.263626 3.286405 2.783075 2.490066 12 C 2.538120 1.560674 2.510526 2.890156 3.485121 13 H 3.263682 2.163664 2.783147 3.286515 4.143704 14 H 3.284468 2.182897 3.449612 3.870649 4.170997 15 C 2.505510 3.495510 4.171661 3.789778 2.800374 16 C 1.592754 2.551804 2.854314 2.472437 2.198401 17 C 2.551792 1.592770 2.472434 2.854278 3.483740 18 C 3.495545 2.505509 3.789773 4.171656 4.331141 19 O 3.353433 3.353396 4.464488 4.464496 3.917680 20 H 2.208340 3.341151 3.308654 2.780289 2.481159 21 H 3.341104 2.208352 2.780250 3.308562 4.207954 22 O 3.081770 4.584877 5.118334 4.505558 2.958829 23 O 4.584925 3.081782 4.505551 5.118332 5.470806 6 7 8 9 10 6 H 0.000000 7 H 2.488773 0.000000 8 H 4.261212 2.525983 0.000000 9 C 3.485121 3.903151 3.362835 0.000000 10 H 4.171054 4.910802 4.267763 1.082087 0.000000 11 H 4.143648 4.173584 3.401295 1.081641 1.741629 12 C 2.187371 3.362854 3.903187 1.554250 2.191460 13 H 2.490058 3.401368 4.173716 2.183958 2.905979 14 H 2.516107 4.267787 4.910803 2.191456 2.336547 15 C 4.331093 5.183220 4.587349 2.855229 2.478836 16 C 3.483750 3.814694 3.264450 2.567227 2.798110 17 C 2.198412 3.264451 3.814647 2.997904 3.381223 18 C 2.800341 4.587333 5.183205 3.425650 3.395688 19 O 3.917611 5.417086 5.417098 3.199721 2.764001 20 H 4.208004 4.119380 3.287650 3.503490 3.749293 21 H 2.481187 3.287618 4.119265 4.008112 4.444762 22 O 5.470745 6.151382 5.152346 3.413288 2.793436 23 O 2.958801 5.152317 6.151366 4.312771 4.272076 11 12 13 14 15 11 H 0.000000 12 C 2.183956 0.000000 13 H 2.316049 1.081641 0.000000 14 H 2.906018 1.082087 1.741627 0.000000 15 C 3.842627 3.425536 4.483682 3.395460 0.000000 16 C 3.504341 2.997869 3.981433 3.381106 1.515094 17 C 3.981432 2.567231 3.504353 2.798070 2.418591 18 C 4.483786 2.855247 3.842615 2.478802 2.304844 19 O 4.249805 3.199648 4.249709 2.763815 1.387399 20 H 4.328779 4.008101 4.938310 4.444656 2.152149 21 H 4.938268 3.503496 4.328795 3.749279 3.202005 22 O 4.227587 4.312620 5.312827 4.271802 1.189672 23 O 5.312974 3.413358 4.227607 2.793508 3.423384 16 17 18 19 20 16 C 0.000000 17 C 1.542004 0.000000 18 C 2.418590 1.515089 0.000000 19 O 2.357536 2.357532 1.387401 0.000000 20 H 1.079279 2.219330 3.201970 3.158195 0.000000 21 H 2.219332 1.079279 2.152150 3.158218 2.438766 22 O 2.445562 3.588118 3.423386 2.257499 2.798361 23 O 3.588117 2.445558 1.189672 2.257500 4.328229 21 22 23 21 H 0.000000 22 O 4.328273 0.000000 23 O 2.798348 4.470691 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): 1.2631126 0.9515038 0.7033350 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 840.2828018331 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.714630591 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= 1.25D-01 5.22D-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= 1.49D-02 4.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-06 2.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.05D-08 1.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-10 1.16D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.86D-13 8.06D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.006893264 0.001039926 -0.006017704 2 6 -0.006897027 -0.001041843 -0.006020230 3 6 -0.000974720 0.000191171 0.000144403 4 6 -0.000972354 -0.000192207 0.000145674 5 1 -0.000680294 0.000104330 -0.000589747 6 1 -0.000680529 -0.000104488 -0.000589930 7 1 0.000695014 -0.000025326 0.002115705 8 1 0.000695355 0.000025153 0.002115905 9 6 0.001058906 -0.000187398 -0.005754326 10 1 0.000461333 -0.000068493 0.000177524 11 1 0.000516382 0.000072290 -0.001137978 12 6 0.001059600 0.000187455 -0.005755241 13 1 0.000516776 -0.000072225 -0.001138509 14 1 0.000461609 0.000068585 0.000177849 15 6 0.003415850 0.000014400 0.004745101 16 6 0.006702178 0.000733363 0.011701922 17 6 0.006703157 -0.000731843 0.011704081 18 6 0.003416054 -0.000013881 0.004746744 19 8 -0.004754294 0.000000181 -0.007734526 20 1 0.000231663 0.000720978 0.000724881 21 1 0.000231723 -0.000720605 0.000725096 22 8 -0.002156078 0.001069106 -0.002243165 23 8 -0.002157041 -0.001068629 -0.002243530 ------------------------------------------------------------------- Cartesian Forces: Max 0.011704081 RMS 0.003394313 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 = 0.000004792 at pt 28 Maximum DWI gradient std dev = 0.010014017 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 = 0.27983 NET REACTION COORDINATE UP TO THIS POINT = 4.76830 # 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 1.149345 -1.288522 -0.057420 2 6 0 1.149307 1.288528 -0.057296 3 6 0 2.379243 0.659609 -0.677446 4 6 0 2.379253 -0.659503 -0.677526 5 1 0 1.169608 -2.367836 -0.083624 6 1 0 1.169531 2.367845 -0.083400 7 1 0 3.157037 1.264555 -1.099268 8 1 0 3.157057 -1.264385 -1.099422 9 6 0 1.005902 -0.777564 1.407784 10 1 0 0.101603 -1.169779 1.854737 11 1 0 1.838329 -1.156181 1.985073 12 6 0 1.005831 0.777426 1.407856 13 1 0 1.838185 1.156068 1.985232 14 1 0 0.101467 1.169512 1.854790 15 6 0 -1.337966 -1.152133 -0.160846 16 6 0 -0.070914 -0.769512 -0.895295 17 6 0 -0.070915 0.769555 -0.895258 18 6 0 -1.337991 1.152140 -0.160840 19 8 0 -1.920019 -0.000005 0.343321 20 1 0 -0.056269 -1.207582 -1.881743 21 1 0 -0.056224 1.207676 -1.881681 22 8 0 -1.776165 -2.234249 0.066933 23 8 0 -1.776221 2.234244 0.066935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577049 0.000000 3 C 2.385853 1.514222 0.000000 4 C 1.514222 2.385850 1.319112 0.000000 5 H 1.079822 3.656515 3.313799 2.175858 0.000000 6 H 3.656515 1.079822 2.175860 3.313797 4.735681 7 H 3.410934 2.262136 1.071847 2.117738 4.263293 8 H 2.262135 3.410931 2.117737 1.071847 2.489859 9 C 1.558357 2.536880 2.880923 2.499710 2.186336 10 H 2.183623 3.285852 3.866039 3.443897 2.516589 11 H 2.159627 3.259236 3.267826 2.762014 2.488936 12 C 2.536881 1.558358 2.499725 2.880949 3.484825 13 H 3.259286 2.159634 2.762077 3.267925 4.140659 14 H 3.285806 2.183622 3.443905 3.866036 4.172673 15 C 2.493193 3.486269 4.167364 3.785150 2.787799 16 C 1.568578 2.535096 2.844840 2.462284 2.179987 17 C 2.535091 1.568584 2.462277 2.844809 3.469995 18 C 3.486311 2.493186 3.785142 4.167364 4.322527 19 O 3.352889 3.352846 4.467741 4.467752 3.915954 20 H 2.188198 3.318522 3.296734 2.771696 2.466210 21 H 3.318483 2.188201 2.771653 3.296649 4.185685 22 O 3.077088 4.580805 5.118196 4.505723 2.952641 23 O 4.580860 3.077098 4.505715 5.118199 5.466234 6 7 8 9 10 6 H 0.000000 7 H 2.489863 0.000000 8 H 4.263292 2.528940 0.000000 9 C 3.484824 3.883676 3.339243 0.000000 10 H 4.172724 4.897734 4.251094 1.082292 0.000000 11 H 4.140607 4.136678 3.356316 1.081456 1.741663 12 C 2.186338 3.339259 3.883710 1.554989 2.192929 13 H 2.488924 3.356379 4.136799 2.182905 2.905565 14 H 2.516614 4.251117 4.897739 2.192925 2.339290 15 C 4.322474 5.189033 4.593338 2.845105 2.476943 16 C 3.469998 3.820824 3.272058 2.542395 2.784359 17 C 2.179989 3.272052 3.820785 2.976090 3.369458 18 C 2.787760 4.593317 5.189025 3.417334 3.395038 19 O 3.915882 5.427400 5.427418 3.209158 2.782032 20 H 4.185726 4.129051 3.307675 3.483405 3.740005 21 H 2.466228 3.307635 4.128945 3.986210 4.431481 22 O 5.466168 6.159394 5.161172 3.414632 2.802740 23 O 2.952610 5.161140 6.159385 4.313823 4.278998 11 12 13 14 15 11 H 0.000000 12 C 2.182903 0.000000 13 H 2.312249 1.081456 0.000000 14 H 2.905600 1.082292 1.741662 0.000000 15 C 3.833254 3.417222 4.474525 3.394818 0.000000 16 C 3.477246 2.976054 3.956002 3.369347 1.513682 17 C 3.956005 2.542396 3.477252 2.784321 2.416125 18 C 4.474628 2.845122 3.833241 2.476914 2.304273 19 O 4.261135 3.209086 4.261042 2.781854 1.385774 20 H 4.306322 3.986197 4.912158 4.431381 2.146464 21 H 4.912121 3.483407 4.306329 3.739992 3.189488 22 O 4.231555 4.313671 5.313911 4.278729 1.189486 23 O 5.314057 3.414704 4.231579 2.802819 3.422207 16 17 18 19 20 16 C 0.000000 17 C 1.539067 0.000000 18 C 2.416124 1.513678 0.000000 19 O 2.354889 2.354885 1.385775 0.000000 20 H 1.079444 2.209624 3.189452 3.143679 0.000000 21 H 2.209626 1.079443 2.146464 3.143702 2.415258 22 O 2.445244 3.585599 3.422208 2.255866 2.794535 23 O 3.585598 2.445240 1.189486 2.255867 4.312974 21 22 23 21 H 0.000000 22 O 4.313020 0.000000 23 O 2.794519 4.468493 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): 1.2699921 0.9544165 0.7033643 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 841.8180159492 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.716493253 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= 1.26D-01 5.21D-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= 1.51D-02 4.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.12D-06 2.75D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 1.39D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-10 9.95D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.87D-13 8.53D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.001432292 -0.000550501 -0.002437393 2 6 -0.001433727 0.000549661 -0.002438216 3 6 0.000107477 0.000255176 0.000688484 4 6 0.000109155 -0.000255959 0.000689687 5 1 -0.000205700 -0.000027382 -0.000294729 6 1 -0.000205757 0.000027316 -0.000294770 7 1 0.000219968 -0.000206169 0.001224531 8 1 0.000220179 0.000206109 0.001224787 9 6 0.001860248 -0.000235826 -0.003563434 10 1 0.000354164 -0.000023920 0.000000820 11 1 0.000323777 0.000091919 -0.000555031 12 6 0.001861068 0.000235734 -0.003564021 13 1 0.000324028 -0.000091970 -0.000555378 14 1 0.000354432 0.000024016 0.000000984 15 6 0.001127797 0.000134939 0.002989332 16 6 0.001683822 0.000781716 0.005789223 17 6 0.001683387 -0.000781046 0.005789780 18 6 0.001127627 -0.000134530 0.002990336 19 8 -0.005018933 0.000000107 -0.005555981 20 1 -0.000102697 0.000389408 0.000397318 21 1 -0.000102754 -0.000389230 0.000397365 22 8 -0.001427211 0.000570466 -0.001461805 23 8 -0.001428058 -0.000570035 -0.001461889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789780 RMS 0.001764210 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 = 0.000002353 at pt 33 Maximum DWI gradient std dev = 0.019991200 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 = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 5.04610 # 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 1.148695 -1.290815 -0.062891 2 6 0 1.148654 1.290820 -0.062769 3 6 0 2.381039 0.659653 -0.674462 4 6 0 2.381053 -0.659550 -0.674538 5 1 0 1.167834 -2.370045 -0.091392 6 1 0 1.167757 2.370053 -0.091168 7 1 0 3.172645 1.263572 -1.070601 8 1 0 3.172672 -1.263406 -1.070747 9 6 0 1.014139 -0.778267 1.399213 10 1 0 0.113808 -1.170274 1.854695 11 1 0 1.851341 -1.153878 1.971275 12 6 0 1.014071 0.778127 1.399282 13 1 0 1.851208 1.153762 1.971425 14 1 0 0.113681 1.170012 1.854753 15 6 0 -1.337711 -1.151541 -0.153638 16 6 0 -0.068604 -0.767962 -0.881165 17 6 0 -0.068607 0.768007 -0.881126 18 6 0 -1.337737 1.151548 -0.153629 19 8 0 -1.934834 -0.000005 0.330610 20 1 0 -0.062775 -1.198097 -1.871425 21 1 0 -0.062733 1.198196 -1.871361 22 8 0 -1.779772 -2.233795 0.064479 23 8 0 -1.779831 2.233790 0.064482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581635 0.000000 3 C 2.386843 1.513709 0.000000 4 C 1.513709 2.386841 1.319203 0.000000 5 H 1.079775 3.661027 3.315254 2.176638 0.000000 6 H 3.661027 1.079775 2.176638 3.315253 4.740097 7 H 3.411268 2.261196 1.071580 2.117045 4.263952 8 H 2.261196 3.411267 2.117045 1.071580 2.490615 9 C 1.555172 2.537046 2.869871 2.486562 2.186157 10 H 2.182351 3.287029 3.858187 3.434859 2.517474 11 H 2.156455 3.256939 3.251062 2.743225 2.490149 12 C 2.537045 1.555172 2.486575 2.869894 3.486652 13 H 3.256981 2.156458 2.743280 3.251147 4.139979 14 H 3.286987 2.182351 3.434867 3.858185 4.175011 15 C 2.491956 3.486459 4.169027 3.787162 2.786822 16 C 1.557165 2.527860 2.842809 2.460746 2.172369 17 C 2.527861 1.557166 2.460735 2.842786 3.464077 18 C 3.486505 2.491946 3.787153 4.169032 4.322427 19 O 3.365886 3.365840 4.480188 4.480202 3.927050 20 H 2.178772 3.306585 3.294872 2.773962 2.460970 21 H 3.306554 2.178771 2.773918 3.294798 4.173119 22 O 3.079180 4.584188 5.121565 4.509641 2.954867 23 O 4.584248 3.079190 4.509632 5.121574 5.468850 6 7 8 9 10 6 H 0.000000 7 H 2.490615 0.000000 8 H 4.263952 2.526978 0.000000 9 C 3.486653 3.863707 3.315920 0.000000 10 H 4.175057 4.882361 4.233619 1.082464 0.000000 11 H 4.139933 4.104013 3.318405 1.081318 1.741517 12 C 2.186158 3.315935 3.863737 1.556394 2.194115 13 H 2.490132 3.318461 4.104117 2.181936 2.904019 14 H 2.517496 4.233641 4.882366 2.194113 2.340286 15 C 4.322371 5.197778 4.604037 2.842864 2.478035 16 C 3.464076 3.829975 3.284399 2.524393 2.771291 17 C 2.172368 3.284387 3.829946 2.960278 3.357815 18 C 2.786782 4.604013 5.197779 3.415673 3.395763 19 O 3.926976 5.444847 5.444870 3.231725 2.808790 20 H 4.173154 4.143558 3.333687 3.468871 3.730405 21 H 2.460984 3.333641 4.143466 3.970228 4.418632 22 O 5.468781 6.168177 5.172726 3.421405 2.814532 23 O 2.954838 5.172693 6.168177 4.319752 4.287002 11 12 13 14 15 11 H 0.000000 12 C 2.181936 0.000000 13 H 2.307640 1.081318 0.000000 14 H 2.904050 1.082464 1.741516 0.000000 15 C 3.832142 3.415561 4.472082 3.395553 0.000000 16 C 3.459990 2.960239 3.939032 3.357710 1.512303 17 C 3.939040 2.524392 3.459992 2.771258 2.413405 18 C 4.472184 2.842882 3.832132 2.478014 2.303089 19 O 4.284662 3.231655 4.284573 2.808624 1.384589 20 H 4.293266 3.970212 4.895106 4.418538 2.139724 21 H 4.895078 3.468872 4.293268 3.730395 3.177641 22 O 4.241117 4.319598 5.319398 4.286740 1.189230 23 O 5.319546 3.421481 4.241148 2.814619 3.421040 16 17 18 19 20 16 C 0.000000 17 C 1.535969 0.000000 18 C 2.413406 1.512299 0.000000 19 O 2.353927 2.353922 1.384589 0.000000 20 H 1.079660 2.201429 3.177607 3.128736 0.000000 21 H 2.201432 1.079659 2.139724 3.128758 2.396293 22 O 2.443563 3.582327 3.421040 2.254925 2.787198 23 O 3.582327 2.443559 1.189229 2.254926 4.298124 21 22 23 21 H 0.000000 22 O 4.298170 0.000000 23 O 2.787180 4.467585 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): 1.2756298 0.9537154 0.7013135 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 842.3951838624 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.717392772 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= 1.26D-01 5.15D-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= 1.54D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-06 2.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-08 1.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-10 9.77D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-13 8.64D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-15 5.30D-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 0.000526953 -0.000501352 -0.000655188 2 6 0.000526757 0.000501220 -0.000655487 3 6 0.000935999 0.000149756 0.000397874 4 6 0.000936614 -0.000150171 0.000398691 5 1 0.000030045 -0.000032290 -0.000089463 6 1 0.000030070 0.000032285 -0.000089461 7 1 0.000013942 -0.000158562 0.000424336 8 1 0.000013960 0.000158569 0.000424540 9 6 0.002041227 -0.000154849 -0.001065880 10 1 0.000237948 0.000013701 -0.000004556 11 1 0.000211185 0.000024971 -0.000161411 12 6 0.002042037 0.000154698 -0.001066075 13 1 0.000211326 -0.000025063 -0.000161567 14 1 0.000238152 -0.000013640 -0.000004495 15 6 -0.000638815 0.000027343 0.001081228 16 6 -0.000010024 0.000188794 0.002057901 17 6 -0.000010415 -0.000188488 0.002057933 18 6 -0.000639123 -0.000027138 0.001081551 19 8 -0.004424673 -0.000000007 -0.003563662 20 1 -0.000127531 0.000120207 0.000176366 21 1 -0.000127588 -0.000120163 0.000176361 22 8 -0.001008686 -0.000015269 -0.000379837 23 8 -0.001009359 0.000015448 -0.000379699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424673 RMS 0.000946397 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 = 0.000000152 at pt 18 Maximum DWI gradient std dev = 0.030641698 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 = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 5.31832 # 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 1.152452 -1.292416 -0.064685 2 6 0 1.152411 1.292420 -0.064565 3 6 0 2.385814 0.659686 -0.673267 4 6 0 2.385830 -0.659584 -0.673339 5 1 0 1.171790 -2.371598 -0.094461 6 1 0 1.171716 2.371606 -0.094237 7 1 0 3.182993 1.262787 -1.058532 8 1 0 3.183024 -1.262624 -1.058670 9 6 0 1.026810 -0.778830 1.396379 10 1 0 0.128646 -1.169933 1.857301 11 1 0 1.867002 -1.153539 1.964575 12 6 0 1.026747 0.778690 1.396447 13 1 0 1.866880 1.153417 1.964719 14 1 0 0.128529 1.169676 1.857364 15 6 0 -1.342540 -1.151552 -0.150300 16 6 0 -0.068775 -0.767499 -0.871485 17 6 0 -0.068779 0.767545 -0.871446 18 6 0 -1.342568 1.151561 -0.150290 19 8 0 -1.954650 -0.000005 0.314711 20 1 0 -0.068356 -1.193470 -1.863817 21 1 0 -0.068317 1.193571 -1.863754 22 8 0 -1.784493 -2.234456 0.064448 23 8 0 -1.784555 2.234452 0.064452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.584836 0.000000 3 C 2.387939 1.513986 0.000000 4 C 1.513987 2.387938 1.319270 0.000000 5 H 1.079766 3.664191 3.316255 2.177150 0.000000 6 H 3.664192 1.079766 2.177150 3.316255 4.743204 7 H 3.411729 2.260998 1.071287 2.116449 4.264168 8 H 2.260999 3.411728 2.116449 1.071287 2.490900 9 C 1.553790 2.537757 2.863503 2.478887 2.186443 10 H 2.181103 3.287073 3.853062 3.429209 2.518238 11 H 2.155868 3.257417 3.242709 2.733453 2.491309 12 C 2.537753 1.553791 2.478899 2.863521 3.488289 13 H 3.257451 2.155871 2.733502 3.242781 4.141148 14 H 3.287034 2.181104 3.429216 3.853058 4.175959 15 C 2.500431 3.493584 4.177882 3.796885 2.795261 16 C 1.554946 2.526991 2.846252 2.464952 2.171612 17 C 2.526996 1.554946 2.464941 2.846234 3.463660 18 C 3.493633 2.500422 3.796877 4.177891 4.328713 19 O 3.386495 3.386450 4.500102 4.500116 3.945440 20 H 2.176473 3.302609 3.297657 2.779442 2.461010 21 H 3.302583 2.176472 2.779397 3.297591 4.168775 22 O 3.087031 4.591395 5.129497 4.518422 2.963725 23 O 4.591457 3.087044 4.518417 5.129511 5.475484 6 7 8 9 10 6 H 0.000000 7 H 2.490900 0.000000 8 H 4.264167 2.525411 0.000000 9 C 3.488291 3.852780 3.303116 0.000000 10 H 4.176002 4.873320 4.223826 1.082641 0.000000 11 H 4.141108 4.087743 3.299064 1.081285 1.741741 12 C 2.186444 3.303131 3.852803 1.557520 2.194563 13 H 2.491292 3.299116 4.087832 2.182271 2.903611 14 H 2.518257 4.223846 4.873323 2.194560 2.339609 15 C 4.328656 5.209066 4.617164 2.853937 2.489013 16 C 3.463656 3.838105 3.294599 2.518658 2.765356 17 C 2.171610 3.294585 3.838081 2.955439 3.352440 18 C 2.795223 4.617140 5.209071 3.425280 3.403560 19 O 3.945369 5.465878 5.465901 3.265835 2.844017 20 H 4.168807 4.153667 3.350301 3.464129 3.726403 21 H 2.461024 3.350252 4.153585 3.964610 4.412617 22 O 5.475414 6.178002 5.184793 3.434576 2.829775 23 O 2.963702 5.184762 6.178008 4.331012 4.297032 11 12 13 14 15 11 H 0.000000 12 C 2.182271 0.000000 13 H 2.306956 1.081285 0.000000 14 H 2.903638 1.082641 1.741740 0.000000 15 C 3.843678 3.425169 4.481804 3.403360 0.000000 16 C 3.455357 2.955399 3.934556 3.352341 1.513301 17 C 3.934569 2.518659 3.455359 2.765329 2.413597 18 C 4.481906 2.853959 3.843673 2.489001 2.303113 19 O 4.319458 3.265769 4.319375 2.843864 1.384548 20 H 4.289964 3.964592 4.889857 4.412529 2.135753 21 H 4.889835 3.464131 4.289965 3.726397 3.171619 22 O 4.255853 4.330859 5.331158 4.296779 1.189168 23 O 5.331305 3.434658 4.255894 2.829871 3.421479 16 17 18 19 20 16 C 0.000000 17 C 1.535045 0.000000 18 C 2.413599 1.513298 0.000000 19 O 2.356402 2.356398 1.384548 0.000000 20 H 1.079896 2.197813 3.171586 3.119046 0.000000 21 H 2.197816 1.079895 2.135753 3.119068 2.387040 22 O 2.443690 3.582120 3.421479 2.254851 2.783340 23 O 3.582121 2.443686 1.189168 2.254853 4.291177 21 22 23 21 H 0.000000 22 O 4.291222 0.000000 23 O 2.783322 4.468908 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): 1.2779308 0.9487493 0.6975801 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 841.6991077242 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.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) = -605.717885986 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= 1.26D-01 5.09D-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 4.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-06 3.00D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-10 9.79D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.07D-13 8.51D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.68D-15 5.34D-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 0.000506310 -0.000099297 0.000005407 2 6 0.000506434 0.000099308 0.000005240 3 6 0.000559897 0.000022259 -0.000084455 4 6 0.000559985 -0.000022487 -0.000084081 5 1 0.000045157 -0.000005951 -0.000008753 6 1 0.000045192 0.000005953 -0.000008760 7 1 0.000032916 -0.000025323 0.000065752 8 1 0.000032903 0.000025310 0.000065832 9 6 0.001580671 -0.000053192 -0.000008509 10 1 0.000169191 0.000009040 0.000041708 11 1 0.000157768 -0.000000351 -0.000050782 12 6 0.001581255 0.000053216 -0.000008571 13 1 0.000157854 0.000000296 -0.000050856 14 1 0.000169319 -0.000008989 0.000041740 15 6 -0.000740445 -0.000023899 0.000220434 16 6 -0.000021525 0.000030248 0.001006495 17 6 -0.000021615 -0.000030054 0.001006550 18 6 -0.000740580 0.000023964 0.000220584 19 8 -0.003008877 -0.000000054 -0.002904700 20 1 -0.000031780 0.000038251 0.000083706 21 1 -0.000031804 -0.000038230 0.000083712 22 8 -0.000753874 -0.000104433 0.000181075 23 8 -0.000754351 0.000104416 0.000181231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008877 RMS 0.000640090 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 = 0.012990746 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 = 5.59446 # 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 1.156536 -1.292896 -0.063412 2 6 0 1.156497 1.292901 -0.063293 3 6 0 2.388967 0.659704 -0.675164 4 6 0 2.388983 -0.659604 -0.675233 5 1 0 1.176281 -2.372066 -0.093629 6 1 0 1.176211 2.372075 -0.093406 7 1 0 3.186801 1.262751 -1.059023 8 1 0 3.186832 -1.262591 -1.059156 9 6 0 1.040173 -0.779075 1.397765 10 1 0 0.144044 -1.169781 1.863400 11 1 0 1.883384 -1.153878 1.961456 12 6 0 1.040115 0.778936 1.397833 13 1 0 1.883273 1.153753 1.961595 14 1 0 0.143936 1.169531 1.863467 15 6 0 -1.347989 -1.151958 -0.149837 16 6 0 -0.068462 -0.767478 -0.863259 17 6 0 -0.068466 0.767526 -0.863219 18 6 0 -1.348018 1.151967 -0.149826 19 8 0 -1.973977 -0.000006 0.295172 20 1 0 -0.069274 -1.190566 -1.857075 21 1 0 -0.069237 1.190669 -1.857011 22 8 0 -1.788899 -2.235049 0.066490 23 8 0 -1.788964 2.235045 0.066495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.585797 0.000000 3 C 2.388676 1.514697 0.000000 4 C 1.514698 2.388675 1.319308 0.000000 5 H 1.079774 3.665146 3.316689 2.177484 0.000000 6 H 3.665146 1.079774 2.177484 3.316688 4.744141 7 H 3.412411 2.261531 1.071239 2.116426 4.264514 8 H 2.261532 3.412410 2.116426 1.071239 2.491082 9 C 1.553251 2.537972 2.861182 2.476062 2.186413 10 H 2.180115 3.286641 3.851104 3.427053 2.518127 11 H 2.155858 3.258021 3.239824 2.729848 2.491456 12 C 2.537967 1.553252 2.476073 2.861197 3.488813 13 H 3.258050 2.155861 2.729892 3.239888 4.141882 14 H 3.286604 2.180115 3.427059 3.851100 4.175988 15 C 2.509976 3.501039 4.186040 3.805708 2.804240 16 C 1.554490 2.526980 2.848014 2.466987 2.171732 17 C 2.526986 1.554489 2.466976 2.847999 3.463914 18 C 3.501088 2.509969 3.805701 4.186051 4.335211 19 O 3.405915 3.405873 4.517970 4.517983 3.962570 20 H 2.174927 3.299663 3.295961 2.778794 2.461116 21 H 3.299638 2.174925 2.778750 3.295900 4.165803 22 O 3.095177 4.597677 5.136557 4.526244 2.972660 23 O 4.597740 3.095194 4.526242 5.136575 5.481222 6 7 8 9 10 6 H 0.000000 7 H 2.491082 0.000000 8 H 4.264513 2.525342 0.000000 9 C 3.488817 3.848749 3.298240 0.000000 10 H 4.176027 4.869922 4.220012 1.082827 0.000000 11 H 4.141847 4.081947 3.291640 1.081310 1.742175 12 C 2.186414 3.298255 3.848769 1.558011 2.194811 13 H 2.491440 3.291687 4.082024 2.182784 2.904027 14 H 2.518145 4.220031 4.869923 2.194808 2.339312 15 C 4.335156 5.217448 4.626413 2.870093 2.505914 16 C 3.463910 3.841469 3.298552 2.518220 2.764357 17 C 2.171730 3.298538 3.841449 2.955182 3.351532 18 C 2.804207 4.626391 5.217455 3.439101 3.416115 19 O 3.962504 5.482885 5.482907 3.302689 2.883353 20 H 4.165833 4.154236 3.353220 3.463261 3.726643 21 H 2.461130 3.353172 4.154160 3.962858 4.411198 22 O 5.481153 6.185385 5.193328 3.449030 2.846041 23 O 2.972643 5.193302 6.185394 4.342950 4.307926 11 12 13 14 15 11 H 0.000000 12 C 2.182784 0.000000 13 H 2.307631 1.081310 0.000000 14 H 2.904051 1.082827 1.742174 0.000000 15 C 3.859966 3.438994 4.496166 3.415926 0.000000 16 C 3.455144 2.955143 3.934488 3.351439 1.514591 17 C 3.934502 2.518222 3.455146 2.764333 2.414645 18 C 4.496265 2.870118 3.859966 2.505910 2.303926 19 O 4.357426 3.302629 4.357350 2.883213 1.384518 20 H 4.288986 3.962840 4.887792 4.411116 2.133369 21 H 4.887773 3.463263 4.288987 3.726639 3.168210 22 O 4.271475 4.342799 5.344179 4.307684 1.189237 23 O 5.344326 3.449116 4.271524 2.846143 3.422434 16 17 18 19 20 16 C 0.000000 17 C 1.535003 0.000000 18 C 2.414647 1.514588 0.000000 19 O 2.358382 2.358377 1.384518 0.000000 20 H 1.080127 2.195876 3.168177 3.110867 0.000000 21 H 2.195879 1.080126 2.133368 3.110889 2.381235 22 O 2.445017 3.583254 3.422434 2.254322 2.783552 23 O 3.583255 2.445014 1.189237 2.254324 4.288620 21 22 23 21 H 0.000000 22 O 4.288665 0.000000 23 O 2.783533 4.470094 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): 1.2785913 0.9432291 0.6941342 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 840.7632157702 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000776 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) = -605.718227165 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= 1.26D-01 5.03D-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= 1.61D-02 4.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.56D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-06 3.09D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-08 1.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-10 9.72D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.17D-13 8.30D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.71D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000326266 -0.000027595 0.000198928 2 6 0.000326438 0.000027627 0.000198838 3 6 0.000157252 0.000000905 -0.000248520 4 6 0.000157212 -0.000001077 -0.000248365 5 1 0.000029633 -0.000001704 0.000013979 6 1 0.000029664 0.000001705 0.000013966 7 1 0.000007388 0.000000288 -0.000031472 8 1 0.000007380 -0.000000312 -0.000031446 9 6 0.001085942 -0.000020981 0.000218460 10 1 0.000122442 0.000006421 0.000046944 11 1 0.000105852 -0.000000558 -0.000022504 12 6 0.001086316 0.000021128 0.000218444 13 1 0.000105901 0.000000533 -0.000022546 14 1 0.000122526 -0.000006380 0.000046958 15 6 -0.000495808 -0.000012811 0.000009778 16 6 0.000034224 0.000013844 0.000680380 17 6 0.000034211 -0.000013732 0.000680455 18 6 -0.000495863 0.000012810 0.000009910 19 8 -0.001948816 -0.000000061 -0.002430799 20 1 0.000000323 0.000018775 0.000051186 21 1 0.000000311 -0.000018758 0.000051193 22 8 -0.000399257 -0.000041298 0.000298038 23 8 -0.000399540 0.000041229 0.000298195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430799 RMS 0.000460278 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 = 0.009789395 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 = 0.27916 NET REACTION COORDINATE UP TO THIS POINT = 5.87362 # 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 1.160040 -1.293182 -0.060627 2 6 0 1.160003 1.293187 -0.060509 3 6 0 2.389924 0.659722 -0.678698 4 6 0 2.389939 -0.659624 -0.678766 5 1 0 1.180117 -2.372352 -0.090939 6 1 0 1.180051 2.372360 -0.090718 7 1 0 3.186237 1.262750 -1.065776 8 1 0 3.186266 -1.262594 -1.065905 9 6 0 1.052714 -0.779190 1.400819 10 1 0 0.158679 -1.169796 1.870928 11 1 0 1.898927 -1.154242 1.959894 12 6 0 1.052660 0.779054 1.400887 13 1 0 1.898824 1.154115 1.960029 14 1 0 0.158579 1.169553 1.870997 15 6 0 -1.352762 -1.152365 -0.150540 16 6 0 -0.067698 -0.767539 -0.855403 17 6 0 -0.067703 0.767588 -0.855363 18 6 0 -1.352792 1.152374 -0.150527 19 8 0 -1.992356 -0.000006 0.273165 20 1 0 -0.067979 -1.188091 -1.850535 21 1 0 -0.067943 1.188197 -1.850470 22 8 0 -1.791648 -2.235533 0.069864 23 8 0 -1.791715 2.235528 0.069871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586369 0.000000 3 C 2.389239 1.515303 0.000000 4 C 1.515303 2.389238 1.319346 0.000000 5 H 1.079782 3.665720 3.317012 2.177762 0.000000 6 H 3.665721 1.079782 2.177761 3.317011 4.744712 7 H 3.413003 2.262104 1.071254 2.116457 4.264832 8 H 2.262104 3.413002 2.116457 1.071254 2.491336 9 C 1.552910 2.538058 2.860593 2.475306 2.186261 10 H 2.179185 3.286241 3.850478 3.426329 2.517617 11 H 2.155867 3.258519 3.239400 2.729151 2.491264 12 C 2.538053 1.552911 2.475316 2.860606 3.489003 13 H 3.258545 2.155869 2.729191 3.239457 4.142340 14 H 3.286207 2.179186 3.426335 3.850474 4.175862 15 C 2.518350 3.507537 4.191696 3.811775 2.812009 16 C 1.554127 2.526994 2.847491 2.466338 2.171836 17 C 2.527000 1.554126 2.466329 2.847477 3.464191 18 C 3.507584 2.518346 3.811770 4.191707 4.340837 19 O 3.423641 3.423603 4.532733 4.532746 3.978087 20 H 2.173211 3.296798 3.290730 2.773749 2.460974 21 H 3.296775 2.173209 2.773707 3.290672 4.163065 22 O 3.101211 4.602294 5.140855 4.530961 2.979255 23 O 4.602356 3.101232 4.530963 5.140875 5.485453 6 7 8 9 10 6 H 0.000000 7 H 2.491336 0.000000 8 H 4.264831 2.525344 0.000000 9 C 3.489007 3.847796 3.297037 0.000000 10 H 4.175898 4.869047 4.218990 1.082993 0.000000 11 H 4.142308 4.080894 3.290052 1.081344 1.742590 12 C 2.186262 3.297050 3.847813 1.558244 2.195030 13 H 2.491249 3.290096 4.080964 2.183183 2.904584 14 H 2.517633 4.219009 4.869048 2.195027 2.339349 15 C 4.340784 5.222351 4.631719 2.886571 2.524102 16 C 3.464186 3.841148 3.298132 2.519126 2.765129 17 C 2.171835 3.298118 3.841130 2.956047 3.352218 18 C 2.811981 4.631700 5.222359 3.453125 3.429766 19 O 3.978027 5.495921 5.495941 3.339339 2.923732 20 H 4.163094 4.148782 3.348329 3.463302 3.728404 21 H 2.460988 3.348282 4.148711 3.961991 4.411382 22 O 5.485386 6.189265 5.197712 3.461614 2.860664 23 O 2.979245 5.197691 6.189276 4.353243 4.317878 11 12 13 14 15 11 H 0.000000 12 C 2.183183 0.000000 13 H 2.308357 1.081344 0.000000 14 H 2.904606 1.082993 1.742589 0.000000 15 C 3.876521 3.453022 4.510783 3.429587 0.000000 16 C 3.455872 2.956010 3.935304 3.352132 1.515359 17 C 3.935319 2.519128 3.455874 2.765108 2.415444 18 C 4.510878 2.886598 3.876526 2.524103 2.304738 19 O 4.395384 3.339284 4.395315 2.923604 1.384390 20 H 4.288267 3.961974 4.886169 4.411306 2.131180 21 H 4.886151 3.463304 4.288268 3.728402 3.165241 22 O 4.285061 4.353096 5.355560 4.317647 1.189308 23 O 5.355704 3.461703 4.285117 2.860770 3.423314 16 17 18 19 20 16 C 0.000000 17 C 1.535126 0.000000 18 C 2.415446 1.515357 0.000000 19 O 2.359467 2.359463 1.384391 0.000000 20 H 1.080348 2.194322 3.165209 3.102399 0.000000 21 H 2.194325 1.080348 2.131179 3.102422 2.376289 22 O 2.446044 3.584239 3.423314 2.253707 2.784978 23 O 3.584240 2.446043 1.189308 2.253708 4.287236 21 22 23 21 H 0.000000 22 O 4.287280 0.000000 23 O 2.784960 4.471061 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): 1.2785979 0.9385151 0.6913692 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 839.9404036119 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000688 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) = -605.718469953 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= 1.26D-01 4.94D-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= 1.65D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.61D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-06 3.17D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-08 1.28D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-10 9.64D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.24D-13 8.06D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000189966 -0.000013619 0.000183302 2 6 0.000190097 0.000013651 0.000183223 3 6 0.000010555 0.000004140 -0.000220243 4 6 0.000010509 -0.000004266 -0.000220155 5 1 0.000016982 -0.000001028 0.000014390 6 1 0.000017003 0.000001030 0.000014374 7 1 -0.000012467 -0.000001429 -0.000036914 8 1 -0.000012473 0.000001409 -0.000036901 9 6 0.000682281 -0.000012303 0.000198602 10 1 0.000083010 0.000005730 0.000034350 11 1 0.000064189 0.000000740 -0.000013527 12 6 0.000682515 0.000012474 0.000198584 13 1 0.000064217 -0.000000750 -0.000013556 14 1 0.000083067 -0.000005699 0.000034354 15 6 -0.000327076 -0.000003959 -0.000021179 16 6 0.000025225 0.000016395 0.000451224 17 6 0.000025221 -0.000016343 0.000451280 18 6 -0.000327100 0.000003932 -0.000021066 19 8 -0.001229290 -0.000000047 -0.001859258 20 1 0.000003365 0.000011562 0.000034201 21 1 0.000003356 -0.000011552 0.000034204 22 8 -0.000121510 -0.000008580 0.000305264 23 8 -0.000121641 0.000008512 0.000305448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859258 RMS 0.000320488 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 = 0.014399225 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 = 0.28009 NET REACTION COORDINATE UP TO THIS POINT = 6.15371 # 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 1.162875 -1.293428 -0.057565 2 6 0 1.162840 1.293434 -0.057449 3 6 0 2.389762 0.659740 -0.682537 4 6 0 2.389776 -0.659644 -0.682603 5 1 0 1.183188 -2.372597 -0.087855 6 1 0 1.183127 2.372606 -0.087638 7 1 0 3.183936 1.262720 -1.074096 8 1 0 3.183964 -1.262568 -1.074222 9 6 0 1.063916 -0.779263 1.404143 10 1 0 0.171948 -1.169928 1.878419 11 1 0 1.912962 -1.154548 1.958813 12 6 0 1.063867 0.779130 1.404211 13 1 0 1.912868 1.154422 1.958944 14 1 0 0.171856 1.169694 1.878490 15 6 0 -1.356957 -1.152704 -0.151742 16 6 0 -0.066918 -0.767576 -0.848199 17 6 0 -0.066924 0.767625 -0.848158 18 6 0 -1.356987 1.152712 -0.151727 19 8 0 -2.010258 -0.000007 0.249331 20 1 0 -0.066162 -1.185822 -1.844531 21 1 0 -0.066129 1.185929 -1.844465 22 8 0 -1.792429 -2.236024 0.074913 23 8 0 -1.792497 2.236018 0.074924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586862 0.000000 3 C 2.389709 1.515797 0.000000 4 C 1.515798 2.389708 1.319384 0.000000 5 H 1.079785 3.666214 3.317309 2.178024 0.000000 6 H 3.666214 1.079785 2.178024 3.317308 4.745204 7 H 3.413490 2.262596 1.071268 2.116469 4.265114 8 H 2.262597 3.413490 2.116469 1.071268 2.491624 9 C 1.552659 2.538132 2.860565 2.475222 2.186092 10 H 2.178353 3.285971 3.850309 3.426074 2.516992 11 H 2.155853 3.258928 3.239708 2.729352 2.490996 12 C 2.538127 1.552660 2.475231 2.860577 3.489109 13 H 3.258952 2.155855 2.729389 3.239761 4.142666 14 H 3.285939 2.178353 3.426080 3.850305 4.175779 15 C 2.525515 3.513098 4.195784 3.816141 2.818610 16 C 1.553709 2.526925 2.846042 2.464634 2.171862 17 C 2.526931 1.553709 2.464625 2.846029 3.464367 18 C 3.513142 2.525513 3.816138 4.195795 4.345615 19 O 3.440334 3.440299 4.545748 4.545759 3.992615 20 H 2.171488 3.294058 3.284493 2.767413 2.460737 21 H 3.294036 2.171485 2.767374 3.284439 4.160479 22 O 3.104812 4.605237 5.142947 4.533172 2.983194 23 O 4.605297 3.104836 4.533177 5.142968 5.488217 6 7 8 9 10 6 H 0.000000 7 H 2.491623 0.000000 8 H 4.265113 2.525288 0.000000 9 C 3.489112 3.847837 3.297041 0.000000 10 H 4.175812 4.869003 4.218875 1.083126 0.000000 11 H 4.142637 4.081311 3.290351 1.081377 1.742937 12 C 2.186093 3.297053 3.847852 1.558393 2.195272 13 H 2.490982 3.290391 4.081375 2.183497 2.905148 14 H 2.517007 4.218891 4.869004 2.195270 2.339622 15 C 4.345566 5.225392 4.634976 2.901873 2.541536 16 C 3.464363 3.839425 3.296109 2.520311 2.766475 17 C 2.171861 3.296097 3.839408 2.957114 3.353415 18 C 2.818586 4.634959 5.225400 3.466126 3.442933 19 O 3.992562 5.506868 5.506886 3.375112 2.963894 20 H 4.160506 4.141505 3.341045 3.463561 3.730591 21 H 2.460749 3.341001 4.141439 3.961369 4.412098 22 O 5.488153 6.190771 5.199290 3.470982 2.871928 23 O 2.983190 5.199273 6.190783 4.360945 4.325749 11 12 13 14 15 11 H 0.000000 12 C 2.183497 0.000000 13 H 2.308970 1.081377 0.000000 14 H 2.905169 1.083127 1.742936 0.000000 15 C 3.891892 3.466029 4.524332 3.442767 0.000000 16 C 3.456731 2.957080 3.936201 3.353335 1.515775 17 C 3.936214 2.520314 3.456733 2.766457 2.415956 18 C 4.524422 2.901902 3.891900 2.541541 2.305415 19 O 4.432489 3.375062 4.432426 2.963779 1.384331 20 H 4.287580 3.961354 4.884642 4.412028 2.129033 21 H 4.884625 3.463563 4.287580 3.730589 3.162396 22 O 4.295183 4.360804 5.364133 4.325531 1.189366 23 O 5.364271 3.471072 4.295243 2.872035 3.424106 16 17 18 19 20 16 C 0.000000 17 C 1.535201 0.000000 18 C 2.415958 1.515774 0.000000 19 O 2.360149 2.360146 1.384331 0.000000 20 H 1.080560 2.192879 3.162365 3.093529 0.000000 21 H 2.192881 1.080559 2.129032 3.093552 2.371750 22 O 2.446603 3.584876 3.424106 2.253362 2.786968 23 O 3.584878 2.446601 1.189366 2.253363 4.286435 21 22 23 21 H 0.000000 22 O 4.286477 0.000000 23 O 2.786949 4.472041 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): 1.2783750 0.9346393 0.6891361 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 839.2479218610 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000591 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) = -605.718629407 A.U. after 11 cycles NFock= 11 Conv=0.57D-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= 1.26D-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= 1.69D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.35D-06 3.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-08 1.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 9.59D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.26D-13 7.81D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-15 5.12D-09. 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 0.000093287 -0.000006377 0.000106648 2 6 0.000093361 0.000006407 0.000106564 3 6 -0.000015771 0.000006007 -0.000127043 4 6 -0.000015796 -0.000006088 -0.000126974 5 1 0.000008213 -0.000000544 0.000008288 6 1 0.000008224 0.000000545 0.000008271 7 1 -0.000014615 -0.000003357 -0.000019622 8 1 -0.000014617 0.000003342 -0.000019612 9 6 0.000356311 -0.000008934 0.000114613 10 1 0.000049015 0.000005436 0.000017763 11 1 0.000031196 0.000001522 -0.000010116 12 6 0.000356455 0.000009099 0.000114584 13 1 0.000031209 -0.000001525 -0.000010141 14 1 0.000049054 -0.000005414 0.000017760 15 6 -0.000214803 -0.000006165 -0.000007321 16 6 0.000000784 0.000018990 0.000246785 17 6 0.000000777 -0.000018984 0.000246811 18 6 -0.000214812 0.000006131 -0.000007227 19 8 -0.000642908 -0.000000025 -0.001253388 20 1 -0.000000261 0.000006535 0.000019479 21 1 -0.000000270 -0.000006531 0.000019478 22 8 0.000027989 0.000038140 0.000277095 23 8 0.000027977 -0.000038212 0.000277304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253388 RMS 0.000198581 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 = 0.024098975 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 = 0.28012 NET REACTION COORDINATE UP TO THIS POINT = 6.43383 # 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 1.164958 -1.293644 -0.055036 2 6 0 1.164925 1.293651 -0.054924 3 6 0 2.389265 0.659755 -0.685817 4 6 0 2.389278 -0.659663 -0.685880 5 1 0 1.185428 -2.372810 -0.085255 6 1 0 1.185370 2.372820 -0.085045 7 1 0 3.181580 1.262678 -1.081219 8 1 0 3.181606 -1.262531 -1.081340 9 6 0 1.072967 -0.779323 1.406883 10 1 0 0.182838 -1.170180 1.884651 11 1 0 1.924422 -1.154771 1.957788 12 6 0 1.072922 0.779197 1.406948 13 1 0 1.924336 1.154648 1.957913 14 1 0 0.182755 1.169959 1.884723 15 6 0 -1.360533 -1.152948 -0.153283 16 6 0 -0.066308 -0.767596 -0.842360 17 6 0 -0.066313 0.767646 -0.842318 18 6 0 -1.360562 1.152955 -0.153264 19 8 0 -2.027609 -0.000008 0.223734 20 1 0 -0.064520 -1.183821 -1.839755 21 1 0 -0.064491 1.183928 -1.839689 22 8 0 -1.791017 -2.236344 0.082648 23 8 0 -1.791084 2.236336 0.082665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587294 0.000000 3 C 2.390100 1.516198 0.000000 4 C 1.516198 2.390100 1.319418 0.000000 5 H 1.079784 3.666644 3.317582 2.178275 0.000000 6 H 3.666644 1.079784 2.178275 3.317582 4.745631 7 H 3.413883 2.262993 1.071271 2.116466 4.265366 8 H 2.262993 3.413882 2.116466 1.071271 2.491914 9 C 1.552480 2.538219 2.860591 2.475207 2.185937 10 H 2.177657 3.285866 3.850232 3.425878 2.516354 11 H 2.155814 3.259236 3.239944 2.729507 2.490734 12 C 2.538215 1.552481 2.475215 2.860601 3.489194 13 H 3.259257 2.155816 2.729539 3.239990 4.142883 14 H 3.285838 2.177657 3.425883 3.850229 4.175810 15 C 2.531314 3.517593 4.198865 3.819433 2.823935 16 C 1.553261 2.526802 2.844587 2.462933 2.171811 17 C 2.526808 1.553261 2.462924 2.844576 3.464458 18 C 3.517633 2.531314 3.819431 4.198876 4.349449 19 O 3.455964 3.455934 4.557559 4.557568 4.006153 20 H 2.170000 3.291660 3.278934 2.761756 2.460557 21 H 3.291640 2.169998 2.761720 3.278885 4.158212 22 O 3.105709 4.606233 5.143218 4.533369 2.984299 23 O 4.606290 3.105734 4.533375 5.143238 5.489267 6 7 8 9 10 6 H 0.000000 7 H 2.491913 0.000000 8 H 4.265365 2.525209 0.000000 9 C 3.489197 3.847943 3.297135 0.000000 10 H 4.175839 4.869049 4.218796 1.083218 0.000000 11 H 4.142858 4.081676 3.290657 1.081403 1.743187 12 C 2.185938 3.297145 3.847957 1.558520 2.195569 13 H 2.490721 3.290692 4.081732 2.183738 2.905686 14 H 2.516367 4.218811 4.869050 2.195567 2.340140 15 C 4.349405 5.227533 4.637275 2.914727 2.556456 16 C 3.464454 3.837687 3.294088 2.521344 2.767804 17 C 2.171810 3.294077 3.837672 2.958036 3.354640 18 C 2.823915 4.637261 5.227541 3.477042 3.454293 19 O 4.006107 5.516604 5.516620 3.408921 3.002336 20 H 4.158236 4.134961 3.334475 3.463835 3.732637 21 H 2.460568 3.334435 4.134901 3.960858 4.412903 22 O 5.489208 6.190676 5.199054 3.475473 2.877504 23 O 2.984299 5.199041 6.190689 4.364693 4.329882 11 12 13 14 15 11 H 0.000000 12 C 2.183738 0.000000 13 H 2.309419 1.081403 0.000000 14 H 2.905704 1.083219 1.743186 0.000000 15 C 3.904811 3.476953 4.535693 3.454143 0.000000 16 C 3.457418 2.958006 3.936904 3.354570 1.516028 17 C 3.936916 2.521346 3.457420 2.767787 2.416289 18 C 4.535775 2.914755 3.904821 2.556464 2.305902 19 O 4.467546 3.408877 4.467491 3.002235 1.384342 20 H 4.286965 3.960845 4.883264 4.412841 2.127155 21 H 4.883249 3.463837 4.286966 3.732637 3.159854 22 O 4.300051 4.364562 5.368361 4.329683 1.189423 23 O 5.368490 3.475559 4.300111 2.877606 3.424659 16 17 18 19 20 16 C 0.000000 17 C 1.535242 0.000000 18 C 2.416291 1.516027 0.000000 19 O 2.360603 2.360601 1.384342 0.000000 20 H 1.080761 2.191599 3.159825 3.084334 0.000000 21 H 2.191601 1.080760 2.127154 3.084355 2.367749 22 O 2.446933 3.585265 3.424659 2.253237 2.790024 23 O 3.585266 2.446933 1.189423 2.253238 4.286513 21 22 23 21 H 0.000000 22 O 4.286553 0.000000 23 O 2.790006 4.472680 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): 1.2782211 0.9316603 0.6874273 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 838.7040200803 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\exo_IRC.chk" B after Tr= 0.000472 0.000000 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) = -605.718714546 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= 1.27D-01 4.69D-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 4.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.69D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.38D-06 3.28D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-08 1.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 9.57D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.23D-13 7.53D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.72D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000026854 -0.000001628 0.000034774 2 6 0.000026886 0.000001657 0.000034689 3 6 -0.000009515 0.000004291 -0.000040046 4 6 -0.000009524 -0.000004340 -0.000039986 5 1 0.000002480 -0.000000140 0.000002272 6 1 0.000002484 0.000000142 0.000002256 7 1 -0.000007904 -0.000002470 -0.000004233 8 1 -0.000007901 0.000002457 -0.000004226 9 6 0.000107039 -0.000006118 0.000036565 10 1 0.000020317 0.000005125 0.000003464 11 1 0.000007077 0.000001630 -0.000006781 12 6 0.000107122 0.000006275 0.000036528 13 1 0.000007078 -0.000001630 -0.000006805 14 1 0.000020346 -0.000005110 0.000003454 15 6 -0.000138244 -0.000029698 0.000023361 16 6 -0.000016526 0.000018488 0.000084329 17 6 -0.000016532 -0.000018509 0.000084332 18 6 -0.000138261 0.000029688 0.000023448 19 8 -0.000134859 0.000000012 -0.000626537 20 1 -0.000003878 0.000002515 0.000007530 21 1 -0.000003886 -0.000002516 0.000007526 22 8 0.000079634 0.000111490 0.000171938 23 8 0.000079711 -0.000111613 0.000172149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626537 RMS 0.000093132 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 = 0.054805556 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 = 0.27944 NET REACTION COORDINATE UP TO THIS POINT = 6.71327 # 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. Reaction path calculation complete. Energies reported relative to the TS energy of -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00068 0.28059 3 -0.00292 0.56112 4 -0.00687 0.84168 5 -0.01246 1.12224 6 -0.01945 1.40280 7 -0.02753 1.68336 8 -0.03637 1.96391 9 -0.04567 2.24446 10 -0.05515 2.52501 11 -0.06457 2.80556 12 -0.07371 3.08611 13 -0.08235 3.36665 14 -0.09028 3.64719 15 -0.09730 3.92770 16 -0.10321 4.20816 17 -0.10783 4.48847 18 -0.11104 4.76830 19 -0.11290 5.04610 20 -0.11379 5.31832 21 -0.11429 5.59446 22 -0.11464 5.87362 23 -0.11488 6.15371 24 -0.11504 6.43383 25 -0.11512 6.71327 -------------------------------------------------------------------------- Total number of points: 24 Total number of gradient calculations: 25 Total number of Hessian calculations: 25 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164958 -1.293644 -0.055036 2 6 0 1.164925 1.293651 -0.054924 3 6 0 2.389265 0.659755 -0.685817 4 6 0 2.389278 -0.659663 -0.685880 5 1 0 1.185428 -2.372810 -0.085255 6 1 0 1.185370 2.372820 -0.085045 7 1 0 3.181580 1.262678 -1.081219 8 1 0 3.181606 -1.262531 -1.081340 9 6 0 1.072967 -0.779323 1.406883 10 1 0 0.182838 -1.170180 1.884651 11 1 0 1.924422 -1.154771 1.957788 12 6 0 1.072922 0.779197 1.406948 13 1 0 1.924336 1.154648 1.957913 14 1 0 0.182755 1.169959 1.884723 15 6 0 -1.360533 -1.152948 -0.153283 16 6 0 -0.066308 -0.767596 -0.842360 17 6 0 -0.066313 0.767646 -0.842318 18 6 0 -1.360562 1.152955 -0.153264 19 8 0 -2.027609 -0.000008 0.223734 20 1 0 -0.064520 -1.183821 -1.839755 21 1 0 -0.064491 1.183928 -1.839689 22 8 0 -1.791017 -2.236344 0.082648 23 8 0 -1.791084 2.236336 0.082665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587294 0.000000 3 C 2.390100 1.516198 0.000000 4 C 1.516198 2.390100 1.319418 0.000000 5 H 1.079784 3.666644 3.317582 2.178275 0.000000 6 H 3.666644 1.079784 2.178275 3.317582 4.745631 7 H 3.413883 2.262993 1.071271 2.116466 4.265366 8 H 2.262993 3.413882 2.116466 1.071271 2.491914 9 C 1.552480 2.538219 2.860591 2.475207 2.185937 10 H 2.177657 3.285866 3.850232 3.425878 2.516354 11 H 2.155814 3.259236 3.239944 2.729507 2.490734 12 C 2.538215 1.552481 2.475215 2.860601 3.489194 13 H 3.259257 2.155816 2.729539 3.239990 4.142883 14 H 3.285838 2.177657 3.425883 3.850229 4.175810 15 C 2.531314 3.517593 4.198865 3.819433 2.823935 16 C 1.553261 2.526802 2.844587 2.462933 2.171811 17 C 2.526808 1.553261 2.462924 2.844576 3.464458 18 C 3.517633 2.531314 3.819431 4.198876 4.349449 19 O 3.455964 3.455934 4.557559 4.557568 4.006153 20 H 2.170000 3.291660 3.278934 2.761756 2.460557 21 H 3.291640 2.169998 2.761720 3.278885 4.158212 22 O 3.105709 4.606233 5.143218 4.533369 2.984299 23 O 4.606290 3.105734 4.533375 5.143238 5.489267 6 7 8 9 10 6 H 0.000000 7 H 2.491913 0.000000 8 H 4.265365 2.525209 0.000000 9 C 3.489197 3.847943 3.297135 0.000000 10 H 4.175839 4.869049 4.218796 1.083218 0.000000 11 H 4.142858 4.081676 3.290657 1.081403 1.743187 12 C 2.185938 3.297145 3.847957 1.558520 2.195569 13 H 2.490721 3.290692 4.081732 2.183738 2.905686 14 H 2.516367 4.218811 4.869050 2.195567 2.340140 15 C 4.349405 5.227533 4.637275 2.914727 2.556456 16 C 3.464454 3.837687 3.294088 2.521344 2.767804 17 C 2.171810 3.294077 3.837672 2.958036 3.354640 18 C 2.823915 4.637261 5.227541 3.477042 3.454293 19 O 4.006107 5.516604 5.516620 3.408921 3.002336 20 H 4.158236 4.134961 3.334475 3.463835 3.732637 21 H 2.460568 3.334435 4.134901 3.960858 4.412903 22 O 5.489208 6.190676 5.199054 3.475473 2.877504 23 O 2.984299 5.199041 6.190689 4.364693 4.329882 11 12 13 14 15 11 H 0.000000 12 C 2.183738 0.000000 13 H 2.309419 1.081403 0.000000 14 H 2.905704 1.083219 1.743186 0.000000 15 C 3.904811 3.476953 4.535693 3.454143 0.000000 16 C 3.457418 2.958006 3.936904 3.354570 1.516028 17 C 3.936916 2.521346 3.457420 2.767787 2.416289 18 C 4.535775 2.914755 3.904821 2.556464 2.305902 19 O 4.467546 3.408877 4.467491 3.002235 1.384342 20 H 4.286965 3.960845 4.883264 4.412841 2.127155 21 H 4.883249 3.463837 4.286966 3.732637 3.159854 22 O 4.300051 4.364562 5.368361 4.329683 1.189423 23 O 5.368490 3.475559 4.300111 2.877606 3.424659 16 17 18 19 20 16 C 0.000000 17 C 1.535242 0.000000 18 C 2.416291 1.516027 0.000000 19 O 2.360603 2.360601 1.384342 0.000000 20 H 1.080761 2.191599 3.159825 3.084334 0.000000 21 H 2.191601 1.080760 2.127154 3.084355 2.367749 22 O 2.446933 3.585265 3.424659 2.253237 2.790024 23 O 3.585266 2.446933 1.189423 2.253238 4.286513 21 22 23 21 H 0.000000 22 O 4.286553 0.000000 23 O 2.790006 4.472680 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): 1.2782211 0.9316603 0.6874273 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53629 -20.47971 -20.47923 -11.35741 -11.35644 Alpha occ. eigenvalues -- -11.22236 -11.22194 -11.21117 -11.21000 -11.19225 Alpha occ. eigenvalues -- -11.19220 -11.18717 -11.18683 -1.51579 -1.44885 Alpha occ. eigenvalues -- -1.39687 -1.21010 -1.08764 -1.06674 -1.03911 Alpha occ. eigenvalues -- -0.93978 -0.87611 -0.86623 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74275 -0.70988 -0.70666 -0.68732 -0.66281 Alpha occ. eigenvalues -- -0.64049 -0.62300 -0.62012 -0.60336 -0.59030 Alpha occ. eigenvalues -- -0.57071 -0.56923 -0.56751 -0.53977 -0.52667 Alpha occ. eigenvalues -- -0.47804 -0.47342 -0.46674 -0.45808 -0.45573 Alpha occ. eigenvalues -- -0.42760 -0.37746 Alpha virt. eigenvalues -- 0.13864 0.16455 0.16743 0.23639 0.26425 Alpha virt. eigenvalues -- 0.28199 0.29979 0.30540 0.32355 0.32573 Alpha virt. eigenvalues -- 0.34310 0.35455 0.35628 0.36280 0.37113 Alpha virt. eigenvalues -- 0.37856 0.40177 0.41116 0.41120 0.45188 Alpha virt. eigenvalues -- 0.45920 0.48971 0.55493 0.57946 0.59687 Alpha virt. eigenvalues -- 0.64522 0.65996 0.68156 0.83501 0.88290 Alpha virt. eigenvalues -- 0.91553 0.95804 0.97043 0.97491 0.98815 Alpha virt. eigenvalues -- 0.99025 1.00231 1.01502 1.04099 1.04515 Alpha virt. eigenvalues -- 1.04896 1.06045 1.07658 1.09369 1.11373 Alpha virt. eigenvalues -- 1.13377 1.16826 1.17375 1.19450 1.23316 Alpha virt. eigenvalues -- 1.23748 1.27266 1.29403 1.29652 1.30751 Alpha virt. eigenvalues -- 1.33045 1.33775 1.34091 1.37056 1.38632 Alpha virt. eigenvalues -- 1.40686 1.40760 1.41212 1.49405 1.61537 Alpha virt. eigenvalues -- 1.63729 1.68010 1.68144 1.79591 1.79976 Alpha virt. eigenvalues -- 1.82135 1.89065 1.90346 1.95234 1.97167 Alpha virt. eigenvalues -- 1.98840 2.03896 2.04412 2.07716 2.17424 Alpha virt. eigenvalues -- 2.25966 2.27316 2.44608 2.56511 2.76314 Alpha virt. eigenvalues -- 2.87927 3.42155 3.55764 3.69054 3.91400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691603 -0.079745 -0.101116 0.284263 0.410175 -0.000359 2 C -0.079745 5.691602 0.284264 -0.101117 -0.000359 0.410175 3 C -0.101116 0.284264 5.361798 0.484655 0.002981 -0.029907 4 C 0.284263 -0.101117 0.484655 5.361798 -0.029907 0.002981 5 H 0.410175 -0.000359 0.002981 -0.029907 0.427181 0.000005 6 H -0.000359 0.410175 -0.029907 0.002981 0.000005 0.427181 7 H 0.002667 -0.027237 0.404461 -0.033170 -0.000031 -0.001700 8 H -0.027237 0.002667 -0.033170 0.404461 -0.001700 -0.000031 9 C 0.248273 -0.063552 0.009047 -0.114098 -0.028632 0.002576 10 H -0.043088 0.003054 -0.000257 0.004527 -0.001380 -0.000038 11 H -0.042241 0.003092 0.001023 -0.001543 -0.001791 -0.000044 12 C -0.063553 0.248273 -0.114096 0.009048 0.002576 -0.028632 13 H 0.003093 -0.042240 -0.001542 0.001023 -0.000044 -0.001791 14 H 0.003054 -0.043089 0.004527 -0.000257 -0.000038 -0.001380 15 C -0.056181 0.006139 -0.000473 0.005038 -0.000214 -0.000083 16 C 0.181782 -0.045469 0.004509 -0.110071 -0.040430 0.003078 17 C -0.045467 0.181787 -0.110074 0.004508 0.003077 -0.040431 18 C 0.006138 -0.056182 0.005038 -0.000473 -0.000083 -0.000214 19 O 0.001299 0.001299 -0.000051 -0.000051 0.000035 0.000035 20 H -0.024336 0.001636 0.000998 -0.003225 -0.001048 -0.000031 21 H 0.001636 -0.024336 -0.003225 0.000998 -0.000031 -0.001048 22 O 0.002942 -0.000017 0.000000 -0.000002 0.002046 0.000000 23 O -0.000017 0.002942 -0.000002 0.000000 0.000000 0.002046 7 8 9 10 11 12 1 C 0.002667 -0.027237 0.248273 -0.043088 -0.042241 -0.063553 2 C -0.027237 0.002667 -0.063552 0.003054 0.003092 0.248273 3 C 0.404461 -0.033170 0.009047 -0.000257 0.001023 -0.114096 4 C -0.033170 0.404461 -0.114098 0.004527 -0.001543 0.009048 5 H -0.000031 -0.001700 -0.028632 -0.001380 -0.001791 0.002576 6 H -0.001700 -0.000031 0.002576 -0.000038 -0.000044 -0.028632 7 H 0.409576 -0.001313 0.000005 0.000001 -0.000006 0.000869 8 H -0.001313 0.409576 0.000869 -0.000012 0.000112 0.000005 9 C 0.000005 0.000869 5.508815 0.387398 0.396514 0.224992 10 H 0.000001 -0.000012 0.387398 0.472349 -0.020961 -0.040386 11 H -0.000006 0.000112 0.396514 -0.020961 0.463859 -0.038656 12 C 0.000869 0.000005 0.224992 -0.040386 -0.038656 5.508811 13 H 0.000112 -0.000006 -0.038656 0.001697 -0.004114 0.396514 14 H -0.000012 0.000001 -0.040387 -0.002365 0.001697 0.387399 15 C 0.000002 -0.000021 -0.009152 0.003566 -0.000094 0.002224 16 C 0.000058 0.001453 -0.103929 -0.002873 0.004046 0.004578 17 C 0.001453 0.000058 0.004581 0.000783 -0.000262 -0.103930 18 C -0.000021 0.000002 0.002224 -0.000347 0.000010 -0.009149 19 O 0.000000 0.000000 0.000622 -0.000209 0.000007 0.000622 20 H -0.000003 0.000060 0.002601 0.000015 -0.000029 -0.000094 21 H 0.000060 -0.000003 -0.000094 -0.000004 0.000002 0.002601 22 O 0.000000 0.000000 -0.001744 0.001177 -0.000007 0.000026 23 O 0.000000 0.000000 0.000026 -0.000002 0.000000 -0.001743 13 14 15 16 17 18 1 C 0.003093 0.003054 -0.056181 0.181782 -0.045467 0.006138 2 C -0.042240 -0.043089 0.006139 -0.045469 0.181787 -0.056182 3 C -0.001542 0.004527 -0.000473 0.004509 -0.110074 0.005038 4 C 0.001023 -0.000257 0.005038 -0.110071 0.004508 -0.000473 5 H -0.000044 -0.000038 -0.000214 -0.040430 0.003077 -0.000083 6 H -0.001791 -0.001380 -0.000083 0.003078 -0.040431 -0.000214 7 H 0.000112 -0.000012 0.000002 0.000058 0.001453 -0.000021 8 H -0.000006 0.000001 -0.000021 0.001453 0.000058 0.000002 9 C -0.038656 -0.040387 -0.009152 -0.103929 0.004581 0.002224 10 H 0.001697 -0.002365 0.003566 -0.002873 0.000783 -0.000347 11 H -0.004114 0.001697 -0.000094 0.004046 -0.000262 0.000010 12 C 0.396514 0.387399 0.002224 0.004578 -0.103930 -0.009149 13 H 0.463859 -0.020961 0.000009 -0.000262 0.004046 -0.000094 14 H -0.020961 0.472353 -0.000347 0.000783 -0.002873 0.003565 15 C 0.000009 -0.000347 4.445440 0.088481 -0.060843 -0.075522 16 C -0.000262 0.000783 0.088481 6.226214 0.037166 -0.060840 17 C 0.004046 -0.002873 -0.060843 0.037166 6.226214 0.088479 18 C -0.000094 0.003565 -0.075522 -0.060840 0.088479 4.445442 19 O 0.000007 -0.000209 0.180049 -0.099154 -0.099153 0.180046 20 H 0.000002 -0.000004 -0.031160 0.393511 -0.030695 0.002589 21 H -0.000029 0.000015 0.002589 -0.030695 0.393511 -0.031160 22 O 0.000000 -0.000002 0.571697 -0.084173 0.002387 -0.001200 23 O -0.000007 0.001176 -0.001200 0.002388 -0.084173 0.571700 19 20 21 22 23 1 C 0.001299 -0.024336 0.001636 0.002942 -0.000017 2 C 0.001299 0.001636 -0.024336 -0.000017 0.002942 3 C -0.000051 0.000998 -0.003225 0.000000 -0.000002 4 C -0.000051 -0.003225 0.000998 -0.000002 0.000000 5 H 0.000035 -0.001048 -0.000031 0.002046 0.000000 6 H 0.000035 -0.000031 -0.001048 0.000000 0.002046 7 H 0.000000 -0.000003 0.000060 0.000000 0.000000 8 H 0.000000 0.000060 -0.000003 0.000000 0.000000 9 C 0.000622 0.002601 -0.000094 -0.001744 0.000026 10 H -0.000209 0.000015 -0.000004 0.001177 -0.000002 11 H 0.000007 -0.000029 0.000002 -0.000007 0.000000 12 C 0.000622 -0.000094 0.002601 0.000026 -0.001743 13 H 0.000007 0.000002 -0.000029 0.000000 -0.000007 14 H -0.000209 -0.000004 0.000015 -0.000002 0.001176 15 C 0.180049 -0.031160 0.002589 0.571697 -0.001200 16 C -0.099154 0.393511 -0.030695 -0.084173 0.002388 17 C -0.099153 -0.030695 0.393511 0.002387 -0.084173 18 C 0.180046 0.002589 -0.031160 -0.001200 0.571700 19 O 8.637148 0.001301 0.001301 -0.046882 -0.046882 20 H 0.001301 0.393192 -0.001539 -0.000241 -0.000004 21 H 0.001301 -0.001539 0.393193 -0.000004 -0.000241 22 O -0.046882 -0.000241 -0.000004 8.122123 -0.000002 23 O -0.046882 -0.000004 -0.000241 -0.000002 8.122120 Mulliken charges: 1 1 C -0.353585 2 C -0.353586 3 C -0.169386 4 C -0.169385 5 H 0.257612 6 H 0.257612 7 H 0.244228 8 H 0.244228 9 C -0.388299 10 H 0.237353 11 H 0.239385 12 C -0.388299 13 H 0.239386 14 H 0.237351 15 C 0.930054 16 C -0.370150 17 C -0.370149 18 C 0.930052 19 O -0.711177 20 H 0.296502 21 H 0.296501 22 O -0.568124 23 O -0.568123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.095974 2 C -0.095974 3 C 0.074843 4 C 0.074843 9 C 0.088439 12 C 0.088437 15 C 0.930054 16 C -0.073649 17 C -0.073648 18 C 0.930052 19 O -0.711177 22 O -0.568124 23 O -0.568123 APT charges: 1 1 C -0.616835 2 C -0.616823 3 C -0.934541 4 C -0.934538 5 H 0.587072 6 H 0.587068 7 H 0.795493 8 H 0.795495 9 C -0.993074 10 H 0.385132 11 H 0.613218 12 C -0.993050 13 H 0.613219 14 H 0.385122 15 C -0.114041 16 C -0.302228 17 C -0.302228 18 C -0.114074 19 O -0.513895 20 H 0.583618 21 H 0.583618 22 O 0.253127 23 O 0.253150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029763 2 C -0.029755 3 C -0.139048 4 C -0.139043 9 C 0.005275 12 C 0.005290 15 C -0.114041 16 C 0.281389 17 C 0.281389 18 C -0.114074 19 O -0.513895 22 O 0.253127 23 O 0.253150 Electronic spatial extent (au): = 1810.3058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4781 Y= 0.0001 Z= -1.9458 Tot= 5.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3775 YY= -85.8469 ZZ= -71.8237 XY= 0.0002 XZ= 2.9354 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6948 YY= -5.1642 ZZ= 8.8590 XY= 0.0002 XZ= 2.9354 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0274 YYY= 0.0008 ZZZ= -0.8881 XYY= 25.8506 XXY= -0.0007 XXZ= -11.2157 XZZ= -13.9845 YZZ= -0.0003 YYZ= -5.7856 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.5675 YYYY= -856.8593 ZZZZ= -363.1671 XXXY= 0.0058 XXXZ= 0.9543 YYYX= 0.0047 YYYZ= -0.0005 ZZZX= 15.1090 ZZZY= 0.0001 XXYY= -362.5781 XXZZ= -246.0408 YYZZ= -180.7146 XXYZ= 0.0001 YYXZ= 4.1694 ZZXY= 0.0005 N-N= 8.387040200803D+02 E-N=-3.094690088225D+03 KE= 6.046347443569D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.509 0.000 102.472 -5.952 0.001 63.183 This type of calculation cannot be archived. CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 15 minutes 57.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 14:54:47 2015.