Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4900. 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 06-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk Default route: MaxDisk=10GB -------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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=10,42=100,44=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=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------------- ICRbothdirection ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.94188 -0.77983 -1.44128 C 0.94088 0.779 -1.44173 C 1.37186 1.36308 -0.10758 C 2.29749 0.69982 0.65424 C 2.29808 -0.69776 0.65482 H 1.24165 2.42306 0.00606 H 1.66912 1.12386 -2.16801 H -0.01142 1.17677 -1.75653 H -0.00986 -1.179 -1.7561 H 1.67064 -1.12425 -2.16724 H 2.85179 1.22682 1.40702 H 2.85269 -1.22369 1.40812 C 1.37324 -1.36251 -0.10666 H 1.24402 -2.42253 0.0078 C -0.38569 -0.6865 1.14238 H -0.07574 -1.3202 1.93799 C -0.38604 0.68664 1.14222 H -0.07644 1.32066 1.93771 C -1.43753 -1.14478 0.20519 C -1.4382 1.14424 0.20504 O -1.96733 -0.00044 -0.39259 O -1.81642 -2.23951 -0.07208 O -1.81778 2.23871 -0.07241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941879 -0.779833 -1.441277 2 6 0 0.940883 0.779004 -1.441729 3 6 0 1.371863 1.363078 -0.107583 4 6 0 2.297493 0.699820 0.654241 5 6 0 2.298077 -0.697763 0.654822 6 1 0 1.241647 2.423058 0.006058 7 1 0 1.669116 1.123855 -2.168007 8 1 0 -0.011420 1.176769 -1.756528 9 1 0 -0.009855 -1.179003 -1.756098 10 1 0 1.670637 -1.124248 -2.167237 11 1 0 2.851790 1.226816 1.407022 12 1 0 2.852695 -1.223686 1.408117 13 6 0 1.373237 -1.362514 -0.106660 14 1 0 1.244016 -2.422527 0.007798 15 6 0 -0.385693 -0.686504 1.142380 16 1 0 -0.075744 -1.320199 1.937990 17 6 0 -0.386038 0.686643 1.142222 18 1 0 -0.076443 1.320663 1.937710 19 6 0 -1.437527 -1.144776 0.205185 20 6 0 -1.438204 1.144244 0.205040 21 8 0 -1.967328 -0.000437 -0.392594 22 8 0 -1.816423 -2.239508 -0.072076 23 8 0 -1.817780 2.238710 -0.072414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558838 0.000000 3 C 2.560409 1.518825 0.000000 4 C 2.901423 2.497948 1.370064 0.000000 5 C 2.497926 2.901437 2.384574 1.397583 0.000000 6 H 3.527486 2.211212 1.073978 2.122381 3.358044 7 H 2.163571 1.084770 2.095456 2.922284 3.417930 8 H 2.199194 1.078979 2.160371 3.371997 3.829132 9 H 1.079003 2.199210 3.330003 3.829303 3.372043 10 H 1.084771 2.163625 3.243183 3.417735 2.922257 11 H 3.973312 3.459404 2.121975 1.073149 2.139253 12 H 3.459374 3.973337 3.343883 2.139265 1.073150 13 C 1.518812 2.560359 2.725592 2.384625 1.370064 14 H 2.211232 3.527438 3.789520 3.358087 2.122379 15 C 2.906277 3.253481 2.975265 3.059357 2.727721 16 H 3.570294 4.106420 3.671500 3.370570 2.769291 17 C 3.253980 2.906209 2.260486 2.727570 3.059185 18 H 4.106899 3.570568 2.506514 2.769171 3.370191 19 C 2.916436 3.474204 3.778867 4.189817 3.789028 20 C 3.475231 2.916385 2.835859 3.788762 4.189878 21 O 3.189151 3.188402 3.618094 4.446900 4.447136 22 O 3.407873 4.311625 4.810932 5.107983 4.453591 23 O 4.312900 3.408223 3.307838 4.453277 5.108034 6 7 8 9 10 6 H 0.000000 7 H 2.568505 0.000000 8 H 2.496022 1.730987 0.000000 9 H 4.200750 2.879543 2.355772 0.000000 10 H 4.182180 2.248104 2.879700 1.730921 0.000000 11 H 2.446682 3.766981 4.267145 4.897173 4.438237 12 H 4.226108 4.438521 4.896970 4.267135 3.767002 13 C 3.789535 3.243259 3.329759 2.160386 2.095518 14 H 4.845586 4.182304 4.200464 2.495972 2.568718 15 C 3.689017 4.296314 3.466344 2.963948 3.920929 16 H 4.413599 5.086959 4.459647 3.697372 4.465550 17 C 2.637303 3.920769 2.963666 3.467334 4.296715 18 H 2.585327 4.465717 3.697612 4.460603 5.087285 19 C 4.466215 4.519952 3.357332 2.426118 3.910178 20 C 2.975997 3.909886 2.425803 3.359124 4.520912 21 O 4.041012 4.199983 2.659268 2.660800 4.200845 22 O 5.576507 5.277701 4.215017 2.687804 4.218186 23 O 3.065981 4.218158 2.688289 4.217125 5.278903 11 12 13 14 15 11 H 0.000000 12 H 2.450502 0.000000 13 C 3.343946 2.121937 0.000000 14 H 4.226164 2.446621 1.073977 0.000000 15 C 3.769897 3.293378 2.260736 2.637613 0.000000 16 H 3.916589 2.977555 2.506378 2.585060 1.063312 17 C 3.293241 3.769542 2.975533 3.689299 1.373147 18 H 2.977412 3.915869 3.671574 4.413574 2.181033 19 C 5.046494 4.456375 2.836380 2.976959 1.481453 20 C 4.455965 5.046414 3.779575 4.467109 2.310416 21 O 5.288541 5.288811 3.618893 4.042222 2.308333 22 O 5.999612 5.002352 3.308209 3.066947 2.435922 23 O 5.001754 5.999458 4.811712 5.577468 3.476129 16 17 18 19 20 16 H 0.000000 17 C 2.181042 0.000000 18 H 2.640862 1.063312 0.000000 19 C 2.210846 2.310360 3.306446 0.000000 20 C 3.306492 1.481472 2.210805 2.289020 0.000000 21 O 3.278945 2.308293 3.278882 1.395543 1.395505 22 O 2.813442 3.476044 4.443151 1.191165 3.416083 23 O 4.443225 2.436008 2.813479 3.416084 1.191182 21 22 23 21 O 0.000000 22 O 2.266924 0.000000 23 O 2.266861 4.478218 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): 1.2022747 0.9008750 0.6865809 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 824.2858143640 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) = -605.603591241 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= 1.11D-01 9.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 9.73D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.03D-11 8.66D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.30D-13 6.37D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -- -20.52372 -20.47532 -20.47482 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19512 -11.19403 -11.19367 -1.50655 -1.44276 Alpha occ. eigenvalues -- -1.39048 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70682 -0.69603 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09589 0.21744 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33925 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41113 0.42103 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49054 0.56538 0.57760 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72612 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93511 0.94384 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07856 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16326 1.18563 1.21672 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29432 1.29752 1.30148 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34170 1.35385 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42166 1.43181 1.50876 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70222 1.76961 1.77251 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90564 1.93183 1.93627 Alpha virt. eigenvalues -- 1.96264 1.96588 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14250 2.16490 2.32321 2.43099 2.51573 Alpha virt. eigenvalues -- 2.63999 3.29741 3.57299 3.74197 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494861 0.219293 -0.063628 0.009934 -0.105608 0.002203 2 C 0.219293 5.494888 0.263955 -0.105604 0.009933 -0.033034 3 C -0.063628 0.263955 5.466306 0.441489 -0.103390 0.397111 4 C 0.009934 -0.105604 0.441489 5.267107 0.422027 -0.036365 5 C -0.105608 0.009933 -0.103390 0.422027 5.267142 0.003161 6 H 0.002203 -0.033034 0.397111 -0.036365 0.003161 0.415092 7 H -0.043400 0.396832 -0.053580 -0.001969 0.000166 -0.000871 8 H -0.032873 0.380066 -0.042835 0.003845 -0.000265 -0.000600 9 H 0.380058 -0.032870 0.002906 -0.000265 0.003846 -0.000038 10 H 0.396847 -0.043393 0.003717 0.000168 -0.001972 -0.000021 11 H -0.000001 0.001921 -0.036910 0.404822 -0.034946 -0.002020 12 H 0.001921 -0.000001 0.002527 -0.034944 0.404821 -0.000032 13 C 0.263967 -0.063635 -0.041945 -0.103372 0.441505 0.000028 14 H -0.033029 0.002203 0.000028 0.003160 -0.036374 0.000001 15 C -0.015579 -0.002613 -0.019641 -0.030589 -0.026792 0.000446 16 H 0.000205 0.000012 0.000604 -0.000014 -0.005092 -0.000007 17 C -0.002603 -0.015595 0.046141 -0.026807 -0.030603 -0.009926 18 H 0.000012 0.000206 -0.009598 -0.005095 -0.000015 0.000216 19 C -0.018068 0.002128 0.001199 0.000285 0.000027 -0.000021 20 C 0.002129 -0.018058 -0.005699 0.000026 0.000286 0.000763 21 O 0.000843 0.000845 -0.000443 -0.000014 -0.000014 0.000022 22 O -0.002747 0.000035 0.000001 0.000002 0.000030 0.000000 23 O 0.000035 -0.002742 -0.000239 0.000031 0.000002 0.001410 7 8 9 10 11 12 1 C -0.043400 -0.032873 0.380058 0.396847 -0.000001 0.001921 2 C 0.396832 0.380066 -0.032870 -0.043393 0.001921 -0.000001 3 C -0.053580 -0.042835 0.002906 0.003717 -0.036910 0.002527 4 C -0.001969 0.003845 -0.000265 0.000168 0.404822 -0.034944 5 C 0.000166 -0.000265 0.003846 -0.001972 -0.034946 0.404821 6 H -0.000871 -0.000600 -0.000038 -0.000021 -0.002020 -0.000032 7 H 0.472117 -0.025154 0.001858 -0.006036 -0.000026 -0.000006 8 H -0.025154 0.457496 -0.004041 0.001859 -0.000026 0.000001 9 H 0.001858 -0.004041 0.457531 -0.025171 0.000001 -0.000026 10 H -0.006036 0.001859 -0.025171 0.472121 -0.000006 -0.000026 11 H -0.000026 -0.000026 0.000001 -0.000006 0.422441 -0.001635 12 H -0.000006 0.000001 -0.000026 -0.000026 -0.001635 0.422448 13 C 0.003718 0.002906 -0.042829 -0.053581 0.002528 -0.036915 14 H -0.000021 -0.000038 -0.000602 -0.000868 -0.000032 -0.002020 15 C -0.000019 0.000573 -0.004774 0.001202 -0.000005 0.000893 16 H 0.000001 -0.000008 0.000035 0.000001 0.000000 0.000138 17 C 0.001203 -0.004776 0.000570 -0.000019 0.000893 -0.000005 18 H 0.000001 0.000034 -0.000008 0.000001 0.000138 0.000000 19 C 0.000004 -0.000185 0.002837 0.000034 0.000002 -0.000020 20 C 0.000034 0.002824 -0.000183 0.000004 -0.000020 0.000002 21 O 0.000026 0.000596 0.000579 0.000026 0.000000 0.000000 22 O 0.000000 -0.000009 0.003015 -0.000020 0.000000 0.000000 23 O -0.000020 0.002998 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.263967 -0.033029 -0.015579 0.000205 -0.002603 0.000012 2 C -0.063635 0.002203 -0.002613 0.000012 -0.015595 0.000206 3 C -0.041945 0.000028 -0.019641 0.000604 0.046141 -0.009598 4 C -0.103372 0.003160 -0.030589 -0.000014 -0.026807 -0.005095 5 C 0.441505 -0.036374 -0.026792 -0.005092 -0.030603 -0.000015 6 H 0.000028 0.000001 0.000446 -0.000007 -0.009926 0.000216 7 H 0.003718 -0.000021 -0.000019 0.000001 0.001203 0.000001 8 H 0.002906 -0.000038 0.000573 -0.000008 -0.004776 0.000034 9 H -0.042829 -0.000602 -0.004774 0.000035 0.000570 -0.000008 10 H -0.053581 -0.000868 0.001202 0.000001 -0.000019 0.000001 11 H 0.002528 -0.000032 -0.000005 0.000000 0.000893 0.000138 12 H -0.036915 -0.002020 0.000893 0.000138 -0.000005 0.000000 13 C 5.466134 0.397130 0.046135 -0.009594 -0.019620 0.000604 14 H 0.397130 0.415100 -0.009910 0.000216 0.000445 -0.000007 15 C 0.046135 -0.009910 5.966661 0.395179 0.187426 -0.024589 16 H -0.009594 0.000216 0.395179 0.378451 -0.024592 -0.000122 17 C -0.019620 0.000445 0.187426 -0.024592 5.966784 0.395173 18 H 0.000604 -0.000007 -0.024589 -0.000122 0.395173 0.378472 19 C -0.005672 0.000760 0.145240 -0.025837 -0.075637 0.002258 20 C 0.001197 -0.000021 -0.075600 0.002257 0.145179 -0.025843 21 O -0.000440 0.000022 -0.104356 0.001394 -0.104339 0.001394 22 O -0.000237 0.001403 -0.082095 -0.000912 0.003662 -0.000003 23 O 0.000001 0.000000 0.003661 -0.000003 -0.082085 -0.000911 19 20 21 22 23 1 C -0.018068 0.002129 0.000843 -0.002747 0.000035 2 C 0.002128 -0.018058 0.000845 0.000035 -0.002742 3 C 0.001199 -0.005699 -0.000443 0.000001 -0.000239 4 C 0.000285 0.000026 -0.000014 0.000002 0.000031 5 C 0.000027 0.000286 -0.000014 0.000030 0.000002 6 H -0.000021 0.000763 0.000022 0.000000 0.001410 7 H 0.000004 0.000034 0.000026 0.000000 -0.000020 8 H -0.000185 0.002824 0.000596 -0.000009 0.002998 9 H 0.002837 -0.000183 0.000579 0.003015 -0.000009 10 H 0.000034 0.000004 0.000026 -0.000020 0.000000 11 H 0.000002 -0.000020 0.000000 0.000000 0.000000 12 H -0.000020 0.000002 0.000000 0.000000 0.000000 13 C -0.005672 0.001197 -0.000440 -0.000237 0.000001 14 H 0.000760 -0.000021 0.000022 0.001403 0.000000 15 C 0.145240 -0.075600 -0.104356 -0.082095 0.003661 16 H -0.025837 0.002257 0.001394 -0.000912 -0.000003 17 C -0.075637 0.145179 -0.104339 0.003662 -0.082085 18 H 0.002258 -0.025843 0.001394 -0.000003 -0.000911 19 C 4.406615 -0.082162 0.185123 0.565225 -0.001272 20 C -0.082162 4.406698 0.185058 -0.001272 0.565260 21 O 0.185123 0.185058 8.639992 -0.045012 -0.045023 22 O 0.565225 -0.001272 -0.045012 8.142165 -0.000001 23 O -0.001272 0.565260 -0.045023 -0.000001 8.142129 Mulliken charges: 1 1 C -0.454772 2 C -0.454772 3 C -0.248076 4 C -0.207857 5 C -0.207877 6 H 0.262483 7 H 0.255142 8 H 0.257615 9 H 0.257584 10 H 0.255133 11 H 0.242883 12 H 0.242878 13 C -0.248012 14 H 0.262455 15 C -0.350854 16 H 0.287688 17 C -0.350869 18 H 0.287679 19 C 0.897138 20 C 0.897140 21 O -0.716279 22 O -0.583231 23 O -0.583220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057944 2 C 0.057985 3 C 0.014407 4 C 0.035026 5 C 0.035001 13 C 0.014443 15 C -0.063166 17 C -0.063189 19 C 0.897138 20 C 0.897140 21 O -0.716279 22 O -0.583231 23 O -0.583220 APT charges: 1 1 C -0.979434 2 C -0.979028 3 C -0.545461 4 C -0.695878 5 C -0.695906 6 H 0.576491 7 H 0.615272 8 H 0.384078 9 H 0.384196 10 H 0.615318 11 H 0.699828 12 H 0.699791 13 C -0.545537 14 H 0.576609 15 C -0.545007 16 H 0.633821 17 C -0.544921 18 H 0.633829 19 C -0.107139 20 C -0.107359 21 O -0.539098 22 O 0.232698 23 O 0.232837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020079 2 C 0.020322 3 C 0.031029 4 C 0.003950 5 C 0.003885 13 C 0.031072 15 C 0.088814 17 C 0.088909 19 C -0.107139 20 C -0.107359 21 O -0.539098 22 O 0.232698 23 O 0.232837 Electronic spatial extent (au): = 1847.5043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5124 Y= 0.0015 Z= 2.2072 Tot= 5.9379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0102 YY= -84.6381 ZZ= -70.1065 XY= 0.0001 XZ= -2.0895 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7586 YY= -4.3866 ZZ= 10.1451 XY= 0.0001 XZ= -2.0895 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5647 YYY= 0.0218 ZZZ= -1.6716 XYY= 30.7284 XXY= -0.0184 XXZ= 14.3771 XZZ= 0.5392 YZZ= -0.0021 YYZ= 5.9659 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6339 YYYY= -857.6189 ZZZZ= -408.7380 XXXY= 0.0360 XXXZ= 12.8975 YYYX= -0.0179 YYYZ= 0.0062 ZZZX= 7.5747 ZZZY= -0.0030 XXYY= -375.4328 XXZZ= -245.9273 YYZZ= -186.0741 XXYZ= 0.0149 YYXZ= 0.9458 ZZXY= -0.0038 N-N= 8.242858143640D+02 E-N=-3.065692495993D+03 KE= 6.044417580657D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.863 -0.003 122.583 7.894 -0.005 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027411 -0.000002356 -0.000002785 2 6 -0.000002904 -0.000003304 0.000002511 3 6 -0.000011351 0.000002895 0.000016999 4 6 0.000002617 -0.000031767 0.000001597 5 6 0.000011534 0.000008981 -0.000018019 6 1 0.000002377 0.000002298 -0.000004443 7 1 -0.000002793 0.000001959 -0.000002913 8 1 0.000003893 -0.000006572 -0.000008468 9 1 0.000006553 0.000008636 0.000009650 10 1 0.000010873 0.000005386 0.000004194 11 1 -0.000007332 0.000000980 0.000002498 12 1 0.000000585 0.000003430 0.000000633 13 6 -0.000015025 0.000016289 0.000020874 14 1 -0.000001049 -0.000000609 -0.000001059 15 6 0.000006778 -0.000012396 -0.000021108 16 1 -0.000008426 -0.000002903 -0.000000511 17 6 0.000003284 0.000032174 -0.000020907 18 1 0.000003040 0.000003489 -0.000000437 19 6 -0.000005491 0.000001761 0.000011241 20 6 -0.000022433 0.000016036 -0.000008588 21 8 0.000022113 -0.000024495 0.000007817 22 8 0.000002917 -0.000002685 -0.000008116 23 8 0.000027650 -0.000017225 0.000019341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032174 RMS 0.000012172 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 1.004705 -0.779684 -1.447516 2 6 0 1.003710 0.778873 -1.447967 3 6 0 1.417278 1.358137 -0.104930 4 6 0 2.362759 0.694736 0.649871 5 6 0 2.363339 -0.692659 0.650447 6 1 0 1.297748 2.420044 0.003458 7 1 0 1.737652 1.125629 -2.167421 8 1 0 0.053003 1.176286 -1.768189 9 1 0 0.054567 -1.178503 -1.767756 10 1 0 1.739171 -1.125994 -2.166649 11 1 0 2.925966 1.226705 1.392488 12 1 0 2.926878 -1.223559 1.393578 13 6 0 1.418646 -1.357564 -0.104016 14 1 0 1.300111 -2.419498 0.005196 15 6 0 -0.307488 -0.692491 1.123694 16 1 0 -0.023564 -1.318145 1.937097 17 6 0 -0.307835 0.692652 1.123528 18 1 0 -0.024249 1.318625 1.936802 19 6 0 -1.372838 -1.145366 0.198716 20 6 0 -1.373517 1.144849 0.198570 21 8 0 -1.903576 -0.000429 -0.397642 22 8 0 -1.754212 -2.239576 -0.078410 23 8 0 -1.755569 2.238793 -0.078748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558558 0.000000 3 C 2.557935 1.519978 0.000000 4 C 2.901252 2.501004 1.379768 0.000000 5 C 2.500982 2.901266 2.381468 1.387396 0.000000 6 H 3.525544 2.210551 1.074097 2.128095 3.353059 7 H 2.164646 1.084677 2.100135 2.917801 3.411456 8 H 2.198724 1.079037 2.158875 3.378443 3.831502 9 H 1.079061 2.198740 3.325133 3.831671 3.378488 10 H 1.084677 2.164700 3.244257 3.411262 2.917772 11 H 3.972715 3.458874 2.129713 1.073160 2.133339 12 H 3.458843 3.972744 3.345082 2.133351 1.073161 13 C 1.519962 2.557879 2.715701 2.381519 1.379767 14 H 2.210571 3.525495 3.781055 3.353101 2.128092 15 C 2.888005 3.239999 2.947781 3.046166 2.712430 16 H 3.578111 4.112351 3.661746 3.376859 2.782805 17 C 3.240494 2.887935 2.219909 2.712274 3.045991 18 H 4.112816 3.578365 2.499646 2.782667 3.376470 19 C 2.914877 3.473073 3.760914 4.188580 3.790517 20 C 3.474099 2.914829 2.815340 3.790255 4.188642 21 O 3.188663 3.187915 3.599924 4.447713 4.447947 22 O 3.408424 4.311943 4.796101 5.107841 4.458521 23 O 4.313217 3.408775 3.292901 4.458208 5.107890 6 7 8 9 10 6 H 0.000000 7 H 2.565490 0.000000 8 H 2.497009 1.732049 0.000000 9 H 4.199076 2.881238 2.354790 0.000000 10 H 4.180743 2.251624 2.881394 1.731983 0.000000 11 H 2.450420 3.754365 4.271573 4.900725 4.428446 12 H 4.226387 4.428731 4.900529 4.271561 3.754382 13 C 3.781071 3.244326 3.324884 2.158890 2.100195 14 H 4.839543 4.180864 4.198789 2.496959 2.565704 15 C 3.676900 4.280140 3.461975 2.954281 3.899115 16 H 4.411223 5.091265 4.467347 3.708306 4.470446 17 C 2.610812 3.898952 2.954002 3.462958 4.280534 18 H 2.588169 4.470591 3.708529 4.468290 5.091574 19 C 4.458958 4.520085 3.360328 2.430142 3.908955 20 C 2.966454 3.908664 2.429833 3.362116 4.521042 21 O 4.033367 4.202221 2.662942 2.664469 4.203081 22 O 5.570747 5.280311 4.217759 2.692850 4.219542 23 O 3.059797 4.219512 2.693337 4.219864 5.281508 11 12 13 14 15 11 H 0.000000 12 H 2.450264 0.000000 13 C 3.345144 2.129674 0.000000 14 H 4.226439 2.450357 1.074095 0.000000 15 C 3.769720 3.288768 2.220165 2.611123 0.000000 16 H 3.933521 3.001578 2.499533 2.587921 1.064744 17 C 3.288620 3.769372 2.948048 3.677177 1.385143 18 H 3.001415 3.932803 3.661813 4.411190 2.187683 19 C 5.052873 4.463337 2.815858 2.967409 1.481773 20 C 4.462924 5.052801 3.761623 4.459848 2.316915 21 O 5.294799 5.295073 3.600721 4.034573 2.311041 22 O 6.006889 5.011153 3.293270 3.060760 2.435475 23 O 5.010551 6.006741 4.796881 5.571705 3.483566 16 17 18 19 20 16 H 0.000000 17 C 2.187695 0.000000 18 H 2.636770 1.064744 0.000000 19 C 2.207343 2.316855 3.303163 0.000000 20 C 3.303209 1.481792 2.207300 2.290215 0.000000 21 O 3.274419 2.310997 3.274355 1.395781 1.395741 22 O 2.811841 3.483478 4.440118 1.191445 3.417013 23 O 4.440189 2.435560 2.811872 3.417016 1.191462 21 22 23 21 O 0.000000 22 O 2.266715 0.000000 23 O 2.266653 4.478369 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): 1.2051364 0.9038174 0.6878998 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 824.9986833586 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.119273 0.000016 -0.012010 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) = -605.604276649 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= 1.11D-01 9.36D-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= 1.08D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-08 9.54D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-11 8.96D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-13 6.47D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000020962 0.000017484 0.000004591 2 6 0.000045828 -0.000022602 0.000009776 3 6 -0.007433961 -0.001721984 0.003412359 4 6 0.001207780 -0.002227383 0.001108902 5 6 0.001214881 0.002206463 0.001087607 6 1 -0.000142041 -0.000108591 0.000057365 7 1 0.000130546 0.000046452 0.000203622 8 1 0.000055278 -0.000022252 -0.000154871 9 1 0.000057908 0.000024331 -0.000136677 10 1 0.000144180 -0.000038824 0.000210773 11 1 0.000347931 -0.000022891 -0.000352641 12 1 0.000356030 0.000027278 -0.000354731 13 6 -0.007439644 0.001737083 0.003412991 14 1 -0.000145726 0.000110212 0.000060714 15 6 0.006100593 -0.003459238 -0.004583799 16 1 -0.000488934 0.000324051 -0.000052512 17 6 0.006095005 0.003481065 -0.004587211 18 1 -0.000476680 -0.000323316 -0.000052622 19 6 0.000381583 -0.000260908 -0.000037630 20 6 0.000363760 0.000278463 -0.000057469 21 8 0.000352101 -0.000024633 0.000695440 22 8 -0.000386013 0.000019565 0.000039282 23 8 -0.000361370 -0.000039827 0.000066741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007439644 RMS 0.002079320 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 = 0.000007765 at pt 43 Maximum DWI gradient std dev = 0.037147731 at pt 40 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 = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 0.28057 # 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 1.004740 -0.779568 -1.447562 2 6 0 1.003762 0.778768 -1.448033 3 6 0 1.399345 1.353564 -0.096275 4 6 0 2.365412 0.689408 0.652292 5 6 0 2.366022 -0.687349 0.652839 6 1 0 1.293166 2.417742 0.005329 7 1 0 1.742381 1.127460 -2.161533 8 1 0 0.054293 1.175516 -1.772953 9 1 0 0.055839 -1.177738 -1.772422 10 1 0 1.743963 -1.127783 -2.160674 11 1 0 2.937899 1.226923 1.383581 12 1 0 2.938935 -1.223770 1.384598 13 6 0 1.400688 -1.352977 -0.095348 14 1 0 1.295457 -2.417166 0.007100 15 6 0 -0.292670 -0.699559 1.111761 16 1 0 -0.035663 -1.315281 1.942972 17 6 0 -0.293021 0.699756 1.111577 18 1 0 -0.036232 1.315800 1.942615 19 6 0 -1.371849 -1.145979 0.198836 20 6 0 -1.372537 1.145452 0.198670 21 8 0 -1.902978 -0.000455 -0.396370 22 8 0 -1.755034 -2.239688 -0.078447 23 8 0 -1.756369 2.238899 -0.078752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558336 0.000000 3 C 2.555766 1.521225 0.000000 4 C 2.901501 2.504684 1.390950 0.000000 5 C 2.504651 2.901536 2.379277 1.376758 0.000000 6 H 3.523759 2.209582 1.074278 2.134341 3.348415 7 H 2.165785 1.084540 2.105727 2.915076 3.406339 8 H 2.198086 1.079107 2.156876 3.385171 3.833904 9 H 1.079113 2.198113 3.319935 3.834006 3.385161 10 H 1.084543 2.165800 3.246164 3.406048 2.914926 11 H 3.972214 3.458290 2.138495 1.073055 2.127315 12 H 3.458260 3.972261 3.347532 2.127311 1.073056 13 C 1.521203 2.555708 2.706541 2.379284 1.390939 14 H 2.209589 3.523704 3.773577 3.348415 2.134328 15 C 2.870507 3.227806 2.921914 3.034096 2.698036 16 H 3.586802 4.118782 3.652466 3.383754 2.797647 17 C 3.228277 2.870452 2.179558 2.697835 3.033975 18 H 4.119161 3.586988 2.493869 2.797355 3.383334 19 C 2.914285 3.472803 3.743571 4.188244 3.793170 20 C 3.473792 2.914256 2.795288 3.792890 4.188347 21 O 3.188549 3.187840 3.581726 4.449130 4.449384 22 O 3.409220 4.312517 4.781410 5.108000 4.464038 23 O 4.313758 3.409581 3.277600 4.463679 5.108058 6 7 8 9 10 6 H 0.000000 7 H 2.561623 0.000000 8 H 2.498043 1.732901 0.000000 9 H 4.197482 2.882668 2.353255 0.000000 10 H 4.179178 2.255243 2.882793 1.732916 0.000000 11 H 2.454134 3.742591 4.275690 4.903980 4.419487 12 H 4.227476 4.419850 4.903862 4.275645 3.742476 13 C 3.773595 3.246297 3.319701 2.156828 2.105736 14 H 4.834909 4.179364 4.197194 2.497905 2.561818 15 C 3.668328 4.265429 3.458014 2.944253 3.878154 16 H 4.410863 5.096606 4.474401 3.719065 4.476845 17 C 2.586745 3.878020 2.944059 3.458921 4.265774 18 H 2.595121 4.476937 3.719317 4.475233 5.096780 19 C 4.454196 4.520874 3.363209 2.434165 3.908440 20 C 2.960081 3.908146 2.433937 3.364918 4.521800 21 O 4.027949 4.204359 2.666233 2.667673 4.205213 22 O 5.566884 5.282883 4.220028 2.697508 4.220780 23 O 3.055932 4.220726 2.698073 4.222088 5.284058 11 12 13 14 15 11 H 0.000000 12 H 2.450694 0.000000 13 C 3.347556 2.138490 0.000000 14 H 4.227494 2.454123 1.074276 0.000000 15 C 3.771179 3.285195 2.179800 2.587006 0.000000 16 H 3.951935 3.027935 2.493847 2.594925 1.065870 17 C 3.284925 3.770946 2.922162 3.668560 1.399315 18 H 3.027519 3.951255 3.652451 4.410743 2.194937 19 C 5.060456 4.471571 2.795775 2.960946 1.482347 20 C 4.471075 5.060478 3.744245 4.455013 2.324632 21 O 5.301770 5.302119 3.582477 4.029053 2.314368 22 O 6.014860 5.020552 3.277976 3.056847 2.434564 23 O 5.019827 6.014761 4.782140 5.567761 3.492030 16 17 18 19 20 16 H 0.000000 17 C 2.194954 0.000000 18 H 2.631081 1.065868 0.000000 19 C 2.203649 2.324587 3.299241 0.000000 20 C 3.299247 1.482363 2.203650 2.291431 0.000000 21 O 3.269275 2.314338 3.269269 1.395920 1.395902 22 O 2.810143 3.491986 4.436267 1.191602 3.417933 23 O 4.436259 2.434591 2.810144 3.417939 1.191603 21 22 23 21 O 0.000000 22 O 2.266523 0.000000 23 O 2.266513 4.478587 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): 1.2076431 0.9064439 0.6890247 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 825.5955020553 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000027 0.000001 -0.000002 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) = -605.606522209 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= 1.11D-01 9.30D-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= 1.08D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 1.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-08 1.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.76D-11 8.01D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.66D-13 5.83D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000093721 0.000088242 -0.000032463 2 6 0.000097248 -0.000084334 -0.000037507 3 6 -0.016032055 -0.003935164 0.007667500 4 6 0.002477982 -0.004428888 0.002275504 5 6 0.002479784 0.004429100 0.002267253 6 1 -0.000314268 -0.000224873 0.000126255 7 1 0.000330077 0.000132792 0.000446593 8 1 0.000100191 -0.000055303 -0.000350397 9 1 0.000099630 0.000055521 -0.000349816 10 1 0.000329820 -0.000132080 0.000447872 11 1 0.000863094 -0.000009886 -0.000751197 12 1 0.000864404 0.000010170 -0.000753017 13 6 -0.016041511 0.003931323 0.007667143 14 1 -0.000315813 0.000224677 0.000126502 15 6 0.013265945 -0.006846314 -0.010277552 16 1 -0.000950611 0.000470544 0.000141817 17 6 0.013260552 0.006853547 -0.010290628 18 1 -0.000948058 -0.000468059 0.000142012 19 6 0.000773011 -0.000588174 -0.000040397 20 6 0.000771123 0.000584119 -0.000042863 21 8 0.000658154 -0.000004683 0.001561171 22 8 -0.000933049 -0.000042082 0.000024145 23 8 -0.000929372 0.000039805 0.000032071 ------------------------------------------------------------------- Cartesian Forces: Max 0.016041511 RMS 0.004495730 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 = 0.000005175 at pt 69 Maximum DWI gradient std dev = 0.016005943 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 = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 0.56109 # 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 1.004863 -0.779457 -1.447611 2 6 0 1.003889 0.778660 -1.448086 3 6 0 1.381362 1.349112 -0.087631 4 6 0 2.368177 0.684374 0.654804 5 6 0 2.368786 -0.682314 0.655343 6 1 0 1.289065 2.415481 0.006826 7 1 0 1.746972 1.129374 -2.155729 8 1 0 0.055591 1.174669 -1.777636 9 1 0 0.057132 -1.176889 -1.777099 10 1 0 1.748552 -1.129690 -2.154859 11 1 0 2.950285 1.227442 1.374100 12 1 0 2.951338 -1.224288 1.375103 13 6 0 1.382695 -1.348531 -0.086705 14 1 0 1.291339 -2.414904 0.008600 15 6 0 -0.277870 -0.706923 1.099920 16 1 0 -0.047364 -1.311716 1.948240 17 6 0 -0.278227 0.707128 1.099725 18 1 0 -0.047911 1.312249 1.947863 19 6 0 -1.371016 -1.146598 0.198849 20 6 0 -1.371707 1.146067 0.198681 21 8 0 -1.902457 -0.000458 -0.395051 22 8 0 -1.755850 -2.239774 -0.078457 23 8 0 -1.757183 2.238984 -0.078758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558117 0.000000 3 C 2.553841 1.522741 0.000000 4 C 2.901995 2.508450 1.402459 0.000000 5 C 2.508414 2.902034 2.377752 1.366688 0.000000 6 H 3.521901 2.208456 1.074516 2.140348 3.344055 7 H 2.166978 1.084403 2.111631 2.912563 3.401616 8 H 2.197417 1.079211 2.155045 3.391933 3.836489 9 H 1.079217 2.197446 3.314901 3.836585 3.391921 10 H 1.084406 2.166991 3.248495 3.401319 2.912400 11 H 3.971695 3.457542 2.147785 1.072920 2.121772 12 H 3.457507 3.971745 3.350643 2.121768 1.072920 13 C 1.522717 2.553780 2.697643 2.377754 1.402447 14 H 2.208462 3.521848 3.766322 3.344052 2.140336 15 C 2.853170 3.215929 2.896655 3.022482 2.683849 16 H 3.594758 4.124299 3.642257 3.390013 2.811674 17 C 3.216391 2.853117 2.139203 2.683640 3.022367 18 H 4.124659 3.594924 2.487452 2.811354 3.389589 19 C 2.913833 3.472634 3.726422 4.188308 3.796060 20 C 3.473616 2.913810 2.775354 3.795779 4.188413 21 O 3.188610 3.187908 3.563609 4.450787 4.451042 22 O 3.410080 4.313118 4.766790 5.108416 4.469538 23 O 4.314353 3.410443 3.262271 4.469174 5.108474 6 7 8 9 10 6 H 0.000000 7 H 2.557420 0.000000 8 H 2.499076 1.733717 0.000000 9 H 4.195852 2.884054 2.351559 0.000000 10 H 4.177589 2.259065 2.884178 1.733734 0.000000 11 H 2.457748 3.730586 4.279659 4.907260 4.410644 12 H 4.228860 4.411009 4.907150 4.279609 3.730453 13 C 3.766338 3.248626 3.314663 2.154997 2.111635 14 H 4.830386 4.177778 4.195563 2.498934 2.557611 15 C 3.660539 4.251026 3.454261 2.934338 3.857293 16 H 4.409890 5.101091 4.480498 3.729243 4.482619 17 C 2.563065 3.857162 2.934150 3.455156 4.251358 18 H 2.602355 4.482691 3.729476 4.481316 5.101242 19 C 4.449866 4.521718 3.366004 2.438216 3.907932 20 C 2.954306 3.907644 2.437997 3.367702 4.522636 21 O 4.022944 4.206523 2.669535 2.670962 4.207369 22 O 5.563289 5.285450 4.222197 2.702224 4.221915 23 O 3.052557 4.221865 2.702795 4.224250 5.286618 11 12 13 14 15 11 H 0.000000 12 H 2.451731 0.000000 13 C 3.350661 2.147781 0.000000 14 H 4.228874 2.457741 1.074514 0.000000 15 C 3.773318 3.281948 2.139443 2.563318 0.000000 16 H 3.970247 3.054234 2.487454 2.602183 1.067031 17 C 3.281660 3.773101 2.896897 3.660761 1.414051 18 H 3.053780 3.969581 3.642232 4.409762 2.202031 19 C 5.068621 4.480219 2.775832 2.955154 1.483312 20 C 4.479714 5.068656 3.727089 4.450670 2.332870 21 O 5.309118 5.309476 3.564351 4.024030 2.318041 22 O 6.023223 5.030076 3.262644 3.053459 2.433646 23 O 5.029340 6.023134 4.767511 5.564152 3.500859 16 17 18 19 20 16 H 0.000000 17 C 2.202046 0.000000 18 H 2.623965 1.067031 0.000000 19 C 2.199930 2.332823 3.294782 0.000000 20 C 3.294774 1.483323 2.199930 2.292665 0.000000 21 O 3.263706 2.318006 3.263707 1.395988 1.395970 22 O 2.808508 3.500816 4.431692 1.191650 3.418815 23 O 4.431667 2.433663 2.808495 3.418823 1.191651 21 22 23 21 O 0.000000 22 O 2.266333 0.000000 23 O 2.266328 4.478758 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): 1.2100619 0.9089674 0.6900647 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 826.1664862296 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000049 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) = -605.610474233 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= 1.10D-01 8.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-06 1.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.01D-11 8.79D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-13 5.65D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 0.000195202 0.000153557 -0.000032930 2 6 0.000199041 -0.000149551 -0.000037299 3 6 -0.024869881 -0.006122948 0.012103372 4 6 0.003809102 -0.006368229 0.003520141 5 6 0.003807107 0.006372154 0.003511671 6 1 -0.000456848 -0.000317470 0.000163462 7 1 0.000516180 0.000228849 0.000697247 8 1 0.000154559 -0.000106987 -0.000557253 9 1 0.000154164 0.000107275 -0.000556826 10 1 0.000515962 -0.000227993 0.000698153 11 1 0.001421185 0.000038440 -0.001199319 12 1 0.001422531 -0.000038445 -0.001200583 13 6 -0.024882897 0.006113288 0.012098300 14 1 -0.000458409 0.000317449 0.000163612 15 6 0.020596211 -0.010458525 -0.016140147 16 1 -0.001366955 0.000638376 0.000307455 17 6 0.020588010 0.010467721 -0.016154882 18 1 -0.001364457 -0.000636979 0.000305874 19 6 0.001049233 -0.000905332 -0.000151396 20 6 0.001046395 0.000901545 -0.000152431 21 8 0.000898503 -0.000003479 0.002536839 22 8 -0.001487935 -0.000082592 0.000035364 23 8 -0.001486002 0.000079875 0.000041576 ------------------------------------------------------------------- Cartesian Forces: Max 0.024882897 RMS 0.006977294 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 = 0.000003183 at pt 17 Maximum DWI gradient std dev = 0.008521288 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 0.84162 # 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 1.005011 -0.779334 -1.447601 2 6 0 1.004039 0.778539 -1.448079 3 6 0 1.363385 1.344693 -0.078844 4 6 0 2.370909 0.679804 0.657324 5 6 0 2.371516 -0.677740 0.657857 6 1 0 1.285158 2.413153 0.008166 7 1 0 1.751516 1.131431 -2.149759 8 1 0 0.056917 1.173694 -1.782428 9 1 0 0.058456 -1.175912 -1.781888 10 1 0 1.753096 -1.131739 -2.148882 11 1 0 2.963058 1.228292 1.363987 12 1 0 2.964122 -1.225138 1.364983 13 6 0 1.364709 -1.344119 -0.077922 14 1 0 1.287421 -2.412576 0.009941 15 6 0 -0.263026 -0.714335 1.088064 16 1 0 -0.058294 -1.307545 1.952570 17 6 0 -0.263389 0.714546 1.087859 18 1 0 -0.058821 1.308087 1.952177 19 6 0 -1.370276 -1.147221 0.198709 20 6 0 -1.370968 1.146688 0.198541 21 8 0 -1.902011 -0.000459 -0.393647 22 8 0 -1.756673 -2.239833 -0.078437 23 8 0 -1.758005 2.239041 -0.078735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557873 0.000000 3 C 2.552140 1.524620 0.000000 4 C 2.902666 2.512132 1.413904 0.000000 5 C 2.512094 2.902708 2.376824 1.357544 0.000000 6 H 3.519902 2.207179 1.074848 2.145871 3.340044 7 H 2.168252 1.084255 2.117738 2.909868 3.397088 8 H 2.196658 1.079340 2.153671 3.398658 3.839292 9 H 1.079346 2.196687 3.310083 3.839385 3.398644 10 H 1.084258 2.168265 3.251099 3.396789 2.909698 11 H 3.971088 3.456552 2.157374 1.072777 2.116955 12 H 3.456513 3.971141 3.354254 2.116951 1.072777 13 C 1.524594 2.552076 2.688812 2.376824 1.413893 14 H 2.207184 3.519850 3.759085 3.340040 2.145860 15 C 2.835796 3.204083 2.871669 3.011109 2.669688 16 H 3.601497 4.128524 3.630726 3.395326 2.824343 17 C 3.204539 2.835745 2.098731 2.669474 3.010994 18 H 4.128868 3.601643 2.479729 2.823999 3.394895 19 C 2.913359 3.472439 3.709390 4.188653 3.798979 20 C 3.473416 2.913340 2.755511 3.798699 4.188759 21 O 3.188768 3.188070 3.545610 4.452544 4.452798 22 O 3.410948 4.313701 4.752219 5.109066 4.474842 23 O 4.314932 3.411313 3.246989 4.474476 5.109122 6 7 8 9 10 6 H 0.000000 7 H 2.552829 0.000000 8 H 2.500212 1.734469 0.000000 9 H 4.194100 2.885414 2.349606 0.000000 10 H 4.175892 2.263171 2.885538 1.734485 0.000000 11 H 2.461198 3.718014 4.283522 4.910543 4.401591 12 H 4.230488 4.401958 4.910440 4.283470 3.717869 13 C 3.759100 3.251227 3.309840 2.153623 2.117740 14 H 4.825730 4.176083 4.193811 2.500068 2.553020 15 C 3.652976 4.236594 3.450614 2.924556 3.836247 16 H 4.407852 5.104225 4.485535 3.738600 4.487086 17 C 2.539488 3.836118 2.924373 3.451501 4.236917 18 H 2.608952 4.487137 3.738813 4.486339 5.104358 19 C 4.445661 4.522515 3.368742 2.442306 3.907284 20 C 2.948760 3.907001 2.442094 3.370433 4.523428 21 O 4.018087 4.208725 2.672966 2.674384 4.209566 22 O 5.559722 5.288023 4.224317 2.707095 4.222924 23 O 3.049379 4.222876 2.707670 4.226365 5.289187 11 12 13 14 15 11 H 0.000000 12 H 2.453430 0.000000 13 C 3.354269 2.157371 0.000000 14 H 4.230499 2.461194 1.074845 0.000000 15 C 3.775917 3.279038 2.098970 2.539736 0.000000 16 H 3.988165 3.080105 2.479752 2.608802 1.068261 17 C 3.278741 3.775711 2.871907 3.653192 1.428881 18 H 3.079624 3.987506 3.630693 4.407718 2.208751 19 C 5.077275 4.489240 2.755982 2.949594 1.484704 20 C 4.488731 5.077317 3.710052 4.446455 2.341409 21 O 5.316766 5.317130 3.546346 4.019162 2.321930 22 O 6.031943 5.039739 3.247357 3.050271 2.432868 23 O 5.038998 6.031860 4.752934 5.560577 3.509816 16 17 18 19 20 16 H 0.000000 17 C 2.208764 0.000000 18 H 2.615631 1.068262 0.000000 19 C 2.196140 2.341360 3.289848 0.000000 20 C 3.289831 1.484711 2.196137 2.293909 0.000000 21 O 3.257683 2.321891 3.257688 1.395955 1.395937 22 O 2.806891 3.509772 4.426491 1.191601 3.419650 23 O 4.426453 2.432880 2.806867 3.419660 1.191602 21 22 23 21 O 0.000000 22 O 2.266114 0.000000 23 O 2.266113 4.478874 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): 1.2124765 0.9114493 0.6910475 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 826.7392633322 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.616067298 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= 1.10D-01 8.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-02 2.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.30D-11 1.02D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-13 6.12D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-15 3.71D-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 0.000252537 0.000233816 0.000108074 2 6 0.000256468 -0.000229693 0.000104346 3 6 -0.032793861 -0.008105495 0.016343221 4 6 0.004865963 -0.007525622 0.004591853 5 6 0.004861518 0.007531633 0.004582913 6 1 -0.000605161 -0.000417932 0.000210694 7 1 0.000688439 0.000328303 0.000961754 8 1 0.000209942 -0.000161556 -0.000760413 9 1 0.000209518 0.000161787 -0.000760037 10 1 0.000688265 -0.000327050 0.000962674 11 1 0.001949884 0.000117525 -0.001664174 12 1 0.001951177 -0.000117467 -0.001665328 13 6 -0.032810508 0.008092011 0.016334809 14 1 -0.000606975 0.000417822 0.000210797 15 6 0.027298934 -0.013597803 -0.021554372 16 1 -0.001627806 0.000836085 0.000354403 17 6 0.027287074 0.013608357 -0.021571761 18 1 -0.001624626 -0.000834561 0.000352496 19 6 0.001307029 -0.001173242 -0.000487920 20 6 0.001303128 0.001169609 -0.000487747 21 8 0.000984821 -0.000003301 0.003584925 22 8 -0.002023400 -0.000069049 0.000121711 23 8 -0.002022359 0.000065824 0.000127084 ------------------------------------------------------------------- Cartesian Forces: Max 0.032810508 RMS 0.009218915 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 = 0.000006678 at pt 27 Maximum DWI gradient std dev = 0.006033118 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.12217 # 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 1.005136 -0.779192 -1.447476 2 6 0 1.004166 0.778399 -1.447956 3 6 0 1.345468 1.340251 -0.069823 4 6 0 2.373506 0.675810 0.659793 5 6 0 2.374110 -0.673743 0.660322 6 1 0 1.281104 2.410645 0.009600 7 1 0 1.756108 1.133649 -2.143394 8 1 0 0.058299 1.172611 -1.787418 9 1 0 0.059834 -1.174828 -1.786876 10 1 0 1.757687 -1.133949 -2.142512 11 1 0 2.976163 1.229507 1.353174 12 1 0 2.977235 -1.226352 1.354164 13 6 0 1.346783 -1.339685 -0.068906 14 1 0 1.283355 -2.410069 0.011376 15 6 0 -0.248098 -0.721621 1.076111 16 1 0 -0.068046 -1.302831 1.955707 17 6 0 -0.248468 0.721838 1.075897 18 1 0 -0.068553 1.303382 1.955300 19 6 0 -1.369549 -1.147839 0.198362 20 6 0 -1.370244 1.147304 0.198194 21 8 0 -1.901656 -0.000461 -0.392127 22 8 0 -1.757520 -2.239858 -0.078369 23 8 0 -1.758852 2.239065 -0.078665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557592 0.000000 3 C 2.550645 1.526896 0.000000 4 C 2.903455 2.515595 1.425020 0.000000 5 C 2.515556 2.903497 2.376423 1.349553 0.000000 6 H 3.517711 2.205763 1.075265 2.150755 3.336398 7 H 2.169614 1.084091 2.123913 2.906657 3.392553 8 H 2.195813 1.079492 2.152915 3.405266 3.842321 9 H 1.079498 2.195843 3.305563 3.842412 3.405251 10 H 1.084094 2.169626 3.253863 3.392252 2.906483 11 H 3.970322 3.455227 2.167106 1.072638 2.113024 12 H 3.455186 3.970378 3.358251 2.113022 1.072638 13 C 1.526869 2.550577 2.679936 2.376422 1.425010 14 H 2.205769 3.517659 3.751713 3.336393 2.150745 15 C 2.818227 3.192044 2.846742 2.999824 2.655400 16 H 3.606601 4.131111 3.617551 3.399350 2.835119 17 C 3.192495 2.818177 2.058092 2.655185 2.999710 18 H 4.131441 3.606727 2.470210 2.834755 3.398910 19 C 2.912699 3.472072 3.692402 4.189162 3.801731 20 C 3.473046 2.912683 2.735718 3.801453 4.189267 21 O 3.188985 3.188292 3.527776 4.454311 4.454563 22 O 3.411784 4.314227 4.737699 5.109929 4.479816 23 O 4.315454 3.412150 3.231834 4.479450 5.109983 6 7 8 9 10 6 H 0.000000 7 H 2.547888 0.000000 8 H 2.501451 1.735164 0.000000 9 H 4.192189 2.886783 2.347439 0.000000 10 H 4.174070 2.267599 2.886906 1.735180 0.000000 11 H 2.464448 3.704553 4.287247 4.913829 4.392087 12 H 4.232312 4.392456 4.913731 4.287191 3.704399 13 C 3.751727 3.253987 3.305314 2.152867 2.123913 14 H 4.820715 4.174263 4.191899 2.501307 2.548079 15 C 3.645134 4.221859 3.446998 2.914947 3.814803 16 H 4.404252 5.105546 4.489405 3.746954 4.489679 17 C 2.515680 3.814675 2.914768 3.447878 4.222174 18 H 2.614068 4.489709 3.747149 4.490199 5.105662 19 C 4.441217 4.523135 3.371433 2.446433 3.906340 20 C 2.943000 3.906060 2.446228 3.373118 4.524044 21 O 4.013076 4.210984 2.676632 2.678042 4.211821 22 O 5.555912 5.290602 4.226463 2.712206 4.223790 23 O 3.046074 4.223742 2.712784 4.228506 5.291760 11 12 13 14 15 11 H 0.000000 12 H 2.455860 0.000000 13 C 3.358264 2.167105 0.000000 14 H 4.232320 2.464445 1.075263 0.000000 15 C 3.778826 3.276407 2.058328 2.515923 0.000000 16 H 4.005370 3.105066 2.470255 2.613940 1.069538 17 C 3.276103 3.778629 2.846977 3.645344 1.443460 18 H 3.104562 4.004715 3.617511 4.404113 2.214914 19 C 5.086313 4.498508 2.736183 2.943823 1.486525 20 C 4.497998 5.086362 3.693060 4.442003 2.350071 21 O 5.324661 5.325028 3.528506 4.014141 2.325952 22 O 6.040990 5.049480 3.232197 3.046957 2.432328 23 O 5.048736 6.040913 4.738408 5.556760 3.518742 16 17 18 19 20 16 H 0.000000 17 C 2.214927 0.000000 18 H 2.606212 1.069538 0.000000 19 C 2.192304 2.350018 3.284494 0.000000 20 C 3.284468 1.486528 2.192300 2.295143 0.000000 21 O 3.251249 2.325907 3.251259 1.395812 1.395795 22 O 2.805318 3.518695 4.420743 1.191473 3.420429 23 O 4.420692 2.432335 2.805286 3.420441 1.191473 21 22 23 21 O 0.000000 22 O 2.265860 0.000000 23 O 2.265861 4.478923 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): 1.2149537 0.9139385 0.6919949 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 827.3353530591 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.623064955 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= 1.10D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-02 2.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.88D-11 1.13D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.40D-13 6.48D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214557 0.000325208 0.000437969 2 6 0.000218588 -0.000320814 0.000434717 3 6 -0.039069065 -0.009786595 0.020109711 4 6 0.005447800 -0.007776709 0.005336544 5 6 0.005441997 0.007783976 0.005327646 6 1 -0.000780264 -0.000527266 0.000289399 7 1 0.000842274 0.000422857 0.001237602 8 1 0.000264135 -0.000209900 -0.000948927 9 1 0.000263704 0.000210090 -0.000948619 10 1 0.000842168 -0.000421207 0.001238594 11 1 0.002395718 0.000217843 -0.002113043 12 1 0.002396979 -0.000217771 -0.002114107 13 6 -0.039089700 0.009770677 0.020099053 14 1 -0.000782368 0.000527058 0.000289440 15 6 0.032836657 -0.015783802 -0.026156613 16 1 -0.001681191 0.001034264 0.000261969 17 6 0.032821497 0.015795356 -0.026175943 18 1 -0.001677437 -0.001032498 0.000259903 19 6 0.001628766 -0.001362068 -0.001055139 20 6 0.001623906 0.001358435 -0.001053869 21 8 0.000887984 -0.000003401 0.004657788 22 8 -0.002523567 0.000000189 0.000290547 23 8 -0.002523140 -0.000003922 0.000295378 ------------------------------------------------------------------- Cartesian Forces: Max 0.039089700 RMS 0.011033040 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 = 0.000008090 at pt 28 Maximum DWI gradient std dev = 0.004598896 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.40271 # 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 1.005207 -0.779029 -1.447183 2 6 0 1.004239 0.778239 -1.447664 3 6 0 1.327666 1.335755 -0.060526 4 6 0 2.375889 0.672429 0.662171 5 6 0 2.376491 -0.670359 0.662696 6 1 0 1.276627 2.407886 0.011340 7 1 0 1.760815 1.136024 -2.136464 8 1 0 0.059761 1.171459 -1.792648 9 1 0 0.061295 -1.173675 -1.792105 10 1 0 1.762394 -1.136314 -2.135576 11 1 0 2.989523 1.231101 1.341597 12 1 0 2.990602 -1.227946 1.342581 13 6 0 1.328971 -1.335196 -0.059614 14 1 0 1.278867 -2.407311 0.013116 15 6 0 -0.233083 -0.728648 1.064001 16 1 0 -0.076283 -1.297657 1.957481 17 6 0 -0.233459 0.728870 1.063778 18 1 0 -0.076770 1.298217 1.957062 19 6 0 -1.368764 -1.148441 0.197772 20 6 0 -1.369461 1.147905 0.197605 21 8 0 -1.901409 -0.000462 -0.390467 22 8 0 -1.758406 -2.239846 -0.078243 23 8 0 -1.759738 2.239051 -0.078537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557268 0.000000 3 C 2.549335 1.529569 0.000000 4 C 2.904286 2.518735 1.435641 0.000000 5 C 2.518694 2.904329 2.376462 1.342788 0.000000 6 H 3.515308 2.204232 1.075749 2.154940 3.333100 7 H 2.171055 1.083911 2.130031 2.902688 3.387827 8 H 2.194907 1.079664 2.152864 3.411688 3.845548 9 H 1.079669 2.194937 3.301408 3.845636 3.411672 10 H 1.083914 2.171067 3.256677 3.387524 2.902508 11 H 3.969311 3.453465 2.176849 1.072511 2.110039 12 H 3.453420 3.969369 3.362533 2.110037 1.072511 13 C 1.529540 2.549263 2.670951 2.376461 1.435631 14 H 2.204238 3.515256 3.744108 3.333096 2.154932 15 C 2.800347 3.179644 2.821746 2.988514 2.640893 16 H 3.609755 4.131814 3.602538 3.401795 2.843601 17 C 3.180091 2.800299 2.017295 2.640676 2.988402 18 H 4.132131 3.609864 2.458558 2.843218 3.401347 19 C 2.911714 3.471411 3.675415 4.189709 3.804162 20 C 3.472384 2.911703 2.715955 3.803885 4.189814 21 O 3.189237 3.188547 3.510165 4.456019 4.456269 22 O 3.412556 4.314668 4.723248 5.110964 4.484378 23 O 4.315892 3.412924 3.216882 4.484012 5.111016 6 7 8 9 10 6 H 0.000000 7 H 2.542663 0.000000 8 H 2.502776 1.735814 0.000000 9 H 4.190111 2.888193 2.345135 0.000000 10 H 4.172118 2.272338 2.888316 1.735830 0.000000 11 H 2.467472 3.689942 4.290752 4.917068 4.381921 12 H 4.234287 4.382292 4.916974 4.290693 3.689779 13 C 3.744120 3.256796 3.301154 2.152816 2.130030 14 H 4.815198 4.172312 4.189821 2.502631 2.542855 15 C 3.636642 4.206614 3.443343 2.905520 3.792811 16 H 4.398736 5.104715 4.492050 3.754157 4.489975 17 C 2.491402 3.792684 2.905346 3.444216 4.206924 18 H 2.617037 4.489987 3.754335 4.492834 5.104816 19 C 4.436250 4.523461 3.374076 2.450574 3.904972 20 C 2.936670 3.904696 2.450375 3.375758 4.524367 21 O 4.007680 4.213311 2.680616 2.682019 4.214145 22 O 5.551654 5.293174 4.228702 2.717601 4.224504 23 O 3.042384 4.224456 2.718181 4.230742 5.294328 11 12 13 14 15 11 H 0.000000 12 H 2.459047 0.000000 13 C 3.362545 2.176849 0.000000 14 H 4.234294 2.467472 1.075747 0.000000 15 C 3.781913 3.273996 2.017529 2.491638 0.000000 16 H 4.021579 3.128697 2.458621 2.616929 1.070824 17 C 3.273688 3.781723 2.821979 3.636846 1.457517 18 H 3.128171 4.020927 3.602492 4.398592 2.220399 19 C 5.095608 4.507880 2.716412 2.937482 1.488741 20 C 4.507370 5.095663 3.676069 4.437030 2.358696 21 O 5.332730 5.333099 3.510887 4.008735 2.330031 22 O 6.050310 5.059225 3.217240 3.043258 2.432088 23 O 5.058481 6.050238 4.723952 5.552495 3.527507 16 17 18 19 20 16 H 0.000000 17 C 2.220410 0.000000 18 H 2.595873 1.070823 0.000000 19 C 2.188458 2.358639 3.278793 0.000000 20 C 3.278756 1.488740 2.188454 2.296346 0.000000 21 O 3.244481 2.329980 3.244497 1.395561 1.395544 22 O 2.803824 3.527456 4.414550 1.191289 3.421144 23 O 4.414487 2.432090 2.803786 3.421156 1.191290 21 22 23 21 O 0.000000 22 O 2.265563 0.000000 23 O 2.265566 4.478897 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): 1.2175482 0.9164721 0.6929238 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 827.9720632842 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.631148931 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= 1.10D-01 7.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-02 2.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.14D-11 1.13D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.63D-13 6.66D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079044 0.000415760 0.000961182 2 6 0.000083216 -0.000410954 0.000958264 3 6 -0.043457221 -0.011110744 0.023215481 4 6 0.005529747 -0.007302117 0.005729312 5 6 0.005523349 0.007309844 0.005720939 6 1 -0.000985118 -0.000638116 0.000404177 7 1 0.000973886 0.000503680 0.001514633 8 1 0.000316515 -0.000244417 -0.001110851 9 1 0.000316098 0.000244601 -0.001110626 10 1 0.000973852 -0.000501657 0.001515730 11 1 0.002732402 0.000326473 -0.002524751 12 1 0.002733615 -0.000326452 -0.002525719 13 6 -0.043481974 0.011093761 0.023203653 14 1 -0.000987521 0.000637818 0.000404145 15 6 0.036974704 -0.016895505 -0.029809479 16 1 -0.001532543 0.001206638 0.000053048 17 6 0.036956932 0.016907587 -0.029829844 18 1 -0.001528443 -0.001204611 0.000050965 19 6 0.002060291 -0.001461453 -0.001795794 20 6 0.002054584 0.001457750 -0.001793584 21 8 0.000617457 -0.000003621 0.005708230 22 8 -0.002976425 0.000113005 0.000528207 23 8 -0.002976447 -0.000117270 0.000532681 ------------------------------------------------------------------- Cartesian Forces: Max 0.043481974 RMS 0.012359469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008086 at pt 19 Maximum DWI gradient std dev = 0.003600458 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.68325 # 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 1.005203 -0.778847 -1.446676 2 6 0 1.004236 0.778059 -1.447158 3 6 0 1.310028 1.331194 -0.050946 4 6 0 2.378008 0.669639 0.664434 5 6 0 2.378607 -0.667565 0.664956 6 1 0 1.271529 2.404843 0.013540 7 1 0 1.765679 1.138529 -2.128854 8 1 0 0.061333 1.170286 -1.798115 9 1 0 0.062865 -1.172501 -1.797571 10 1 0 1.767257 -1.138809 -2.127961 11 1 0 3.003059 1.233065 1.329195 12 1 0 3.004143 -1.229910 1.330175 13 6 0 1.311323 -1.330642 -0.050039 14 1 0 1.273757 -2.404269 0.015316 15 6 0 -0.218002 -0.735318 1.051691 16 1 0 -0.082755 -1.292114 1.957808 17 6 0 -0.218386 0.735545 1.051460 18 1 0 -0.083223 1.292683 1.957378 19 6 0 -1.367856 -1.149017 0.196916 20 6 0 -1.368555 1.148480 0.196751 21 8 0 -1.901284 -0.000463 -0.388646 22 8 0 -1.759340 -2.239794 -0.078048 23 8 0 -1.760672 2.238998 -0.078342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556907 0.000000 3 C 2.548186 1.532604 0.000000 4 C 2.905081 2.521473 1.445685 0.000000 5 C 2.521430 2.905125 2.376850 1.337205 0.000000 6 H 3.512698 2.202615 1.076273 2.158447 3.330114 7 H 2.172562 1.083717 2.135986 2.897803 3.382755 8 H 2.193973 1.079852 2.153539 3.417862 3.848919 9 H 1.079857 2.194004 3.297666 3.849005 3.417844 10 H 1.083720 2.172573 3.259442 3.382450 2.897620 11 H 3.967956 3.451153 2.186497 1.072401 2.107973 12 H 3.451105 3.968015 3.367013 2.107971 1.072401 13 C 1.532573 2.548110 2.661836 2.376849 1.445677 14 H 2.202621 3.512646 3.736227 3.330110 2.158440 15 C 2.782079 3.166768 2.796633 2.977102 2.626125 16 H 3.610762 4.130491 3.585622 3.402447 2.849531 17 C 3.167213 2.782033 1.976398 2.625908 2.976991 18 H 4.130798 3.610854 2.444586 2.849131 3.401990 19 C 2.910297 3.470364 3.658408 4.190176 3.806158 20 C 3.471335 2.910289 2.696210 3.805884 4.190281 21 O 3.189510 3.188823 3.492832 4.457617 4.457865 22 O 3.413239 4.315003 4.708897 5.112116 4.488492 23 O 4.316225 3.413608 3.202197 4.488127 5.112166 6 7 8 9 10 6 H 0.000000 7 H 2.537240 0.000000 8 H 2.504157 1.736430 0.000000 9 H 4.187885 2.889669 2.342787 0.000000 10 H 4.170041 2.277339 2.889791 1.736446 0.000000 11 H 2.470265 3.673983 4.293921 4.920178 4.370917 12 H 4.236379 4.371290 4.920089 4.293857 3.673812 13 C 3.736238 3.259558 3.297406 2.153491 2.135985 14 H 4.809113 4.170237 4.187595 2.504011 2.537433 15 C 3.627267 4.190723 3.439586 2.896258 3.770178 16 H 4.391099 5.101523 4.493455 3.760104 4.487711 17 C 2.466512 3.770054 2.896088 3.440453 4.191026 18 H 2.617395 4.487704 3.760267 4.494231 5.101610 19 C 4.430564 4.523396 3.376670 2.454688 3.903087 20 C 2.929514 3.902814 2.454495 3.378347 4.524300 21 O 4.001748 4.215713 2.684981 2.686377 4.216543 22 O 5.546820 5.295718 4.231091 2.723289 4.225068 23 O 3.038123 4.225019 2.723871 4.233127 5.296868 11 12 13 14 15 11 H 0.000000 12 H 2.462975 0.000000 13 C 3.367024 2.186499 0.000000 14 H 4.236385 2.470266 1.076270 0.000000 15 C 3.785072 3.271757 1.976627 2.466742 0.000000 16 H 4.036574 3.150671 2.444665 2.617305 1.072083 17 C 3.271447 3.784889 2.796862 3.627466 1.470862 18 H 3.150127 4.035924 3.585571 4.390951 2.225134 19 C 5.105023 4.517211 2.696659 2.930316 1.491292 20 C 4.516701 5.105083 3.659056 4.431337 2.367147 21 O 5.340893 5.341263 3.493547 4.002793 2.334099 22 O 6.059829 5.068899 3.202548 3.038987 2.432177 23 O 5.068155 6.059762 4.709595 5.547654 3.536009 16 17 18 19 20 16 H 0.000000 17 C 2.225143 0.000000 18 H 2.584797 1.072082 0.000000 19 C 2.184651 2.367087 3.272829 0.000000 20 C 3.272782 1.491286 2.184647 2.297497 0.000000 21 O 3.237477 2.334043 3.237499 1.395208 1.395191 22 O 2.802454 3.535954 4.408030 1.191075 3.421787 23 O 4.407955 2.432175 2.802410 3.421801 1.191077 21 22 23 21 O 0.000000 22 O 2.265221 0.000000 23 O 2.265226 4.478793 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): 1.2203013 0.9190763 0.6938471 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 828.6626448769 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.639991183 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= 1.10D-01 6.53D-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= 1.07D-02 2.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 1.35D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.97D-11 1.06D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.42D-13 7.06D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000126680 0.000492414 0.001652400 2 6 -0.000122314 -0.000487062 0.001649669 3 6 -0.046031768 -0.012052849 0.025554845 4 6 0.005190318 -0.006389535 0.005818768 5 6 0.005183739 0.006397047 0.005811236 6 1 -0.001208883 -0.000739850 0.000547641 7 1 0.001080221 0.000563829 0.001779246 8 1 0.000366888 -0.000260768 -0.001236310 9 1 0.000366504 0.000260988 -0.001236172 10 1 0.001080247 -0.000561477 0.001780469 11 1 0.002954424 0.000430761 -0.002887944 12 1 0.002955555 -0.000430854 -0.002888805 13 6 -0.046060543 0.012036002 0.025542840 14 1 -0.001211585 0.000739482 0.000547542 15 6 0.039686677 -0.017035219 -0.032511576 16 1 -0.001223729 0.001337477 -0.000229399 17 6 0.039667069 0.017047366 -0.032532059 18 1 -0.001219538 -0.001335229 -0.000231381 19 6 0.002608415 -0.001478960 -0.002631566 20 6 0.002601965 0.001475156 -0.002628595 21 8 0.000206344 -0.000003892 0.006698810 22 8 -0.003371481 0.000254667 0.000813048 23 8 -0.003371845 -0.000259493 0.000817294 ------------------------------------------------------------------- Cartesian Forces: Max 0.046060543 RMS 0.013214718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007492 at pt 29 Maximum DWI gradient std dev = 0.002980030 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.96378 # 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 1.005114 -0.778650 -1.445910 2 6 0 1.004149 0.777864 -1.446393 3 6 0 1.292603 1.326574 -0.041108 4 6 0 2.379830 0.667382 0.666572 5 6 0 2.380426 -0.665306 0.667090 6 1 0 1.265675 2.401517 0.016312 7 1 0 1.770720 1.141129 -2.120492 8 1 0 0.063041 1.169140 -1.803788 9 1 0 0.064571 -1.171354 -1.803243 10 1 0 1.772298 -1.141397 -2.119593 11 1 0 3.016690 1.235375 1.315908 12 1 0 3.017780 -1.232220 1.316885 13 6 0 1.293886 -1.326028 -0.040205 14 1 0 1.267891 -2.400945 0.018087 15 6 0 -0.202896 -0.741564 1.039152 16 1 0 -0.087305 -1.286288 1.956676 17 6 0 -0.203287 0.741796 1.038914 18 1 0 -0.087755 1.286868 1.956236 19 6 0 -1.366770 -1.149562 0.195781 20 6 0 -1.367472 1.149022 0.195617 21 8 0 -1.901294 -0.000464 -0.386647 22 8 0 -1.760330 -2.239702 -0.077779 23 8 0 -1.761662 2.238904 -0.078071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556514 0.000000 3 C 2.547172 1.535941 0.000000 4 C 2.905758 2.523752 1.455131 0.000000 5 C 2.523707 2.905802 2.377496 1.332688 0.000000 6 H 3.509907 2.200944 1.076813 2.161343 3.327399 7 H 2.174112 1.083513 2.141687 2.891915 3.377212 8 H 2.193049 1.080053 2.154913 3.423733 3.852364 9 H 1.080058 2.193080 3.294363 3.852448 3.423714 10 H 1.083516 2.174124 3.262068 3.376905 2.891727 11 H 3.966153 3.448179 2.195970 1.072308 2.106747 12 H 3.448127 3.966213 3.371618 2.106745 1.072308 13 C 1.535910 2.547091 2.652603 2.377497 1.455125 14 H 2.200950 3.509856 3.728071 3.327397 2.161338 15 C 2.763366 3.153340 2.771403 2.965538 2.611091 16 H 3.609524 4.127090 3.566838 3.401169 2.852779 17 C 3.153781 2.763323 1.935484 2.610875 2.965427 18 H 4.127387 3.609602 2.428240 2.852362 3.400705 19 C 2.908360 3.468856 3.641377 4.190458 3.807639 20 C 3.469826 2.908357 2.676483 3.807367 4.190562 21 O 3.189799 3.189115 3.475832 4.459071 4.459317 22 O 3.413815 4.315223 4.694685 5.113327 4.492150 23 O 4.316441 3.414185 3.187828 4.491785 5.113374 6 7 8 9 10 6 H 0.000000 7 H 2.531714 0.000000 8 H 2.505563 1.737024 0.000000 9 H 4.185552 2.891222 2.340495 0.000000 10 H 4.167853 2.282527 2.891345 1.737040 0.000000 11 H 2.472831 3.656523 4.296619 4.923053 4.358924 12 H 4.238562 4.359300 4.922968 4.296551 3.656344 13 C 3.728081 3.262181 3.294096 2.154865 2.141686 14 H 4.802464 4.168050 4.185260 2.505418 2.531909 15 C 3.616886 4.174091 3.435669 2.887121 3.746855 16 H 4.381265 5.095871 4.493643 3.764740 4.482754 17 C 2.440951 3.746733 2.886955 3.436531 4.174388 18 H 2.614866 4.482731 3.764888 4.494413 5.095945 19 C 4.424041 4.522856 3.379204 2.458722 3.900612 20 C 2.921363 3.900342 2.458535 3.380878 4.523757 21 O 3.995196 4.218191 2.689772 2.691162 4.219018 22 O 5.541342 5.298207 4.233673 2.729259 4.225486 23 O 3.033171 4.225436 2.729841 4.235706 5.299351 11 12 13 14 15 11 H 0.000000 12 H 2.467595 0.000000 13 C 3.371629 2.195974 0.000000 14 H 4.238568 2.472833 1.076810 0.000000 15 C 3.788221 3.269653 1.935708 2.441174 0.000000 16 H 4.050205 3.170774 2.428333 2.614793 1.073283 17 C 3.269342 3.788044 2.771628 3.617081 1.483360 18 H 3.170213 4.049558 3.566782 4.381114 2.229089 19 C 5.114424 4.526365 2.676924 2.922153 1.494102 20 C 4.525858 5.114488 3.642021 4.424808 2.375312 21 O 5.349071 5.349443 3.476539 3.996230 2.338096 22 O 6.069468 5.078428 3.188173 3.034025 2.432602 23 O 5.077686 6.069404 4.695375 5.542169 3.544169 16 17 18 19 20 16 H 0.000000 17 C 2.229095 0.000000 18 H 2.573156 1.073281 0.000000 19 C 2.180934 2.375247 3.266691 0.000000 20 C 3.266634 1.494092 2.180930 2.298584 0.000000 21 O 3.230335 2.338034 3.230364 1.394763 1.394746 22 O 2.801252 3.544110 4.401297 1.190852 3.422358 23 O 4.401210 2.432596 2.801204 3.422373 1.190854 21 22 23 21 O 0.000000 22 O 2.264830 0.000000 23 O 2.264837 4.478606 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): 1.2232444 0.9217697 0.6947735 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 829.4172832324 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.649288382 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= 1.10D-01 5.91D-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= 1.06D-02 2.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 1.28D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 1.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 9.87D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-13 6.32D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000365033 0.000544954 0.002470517 2 6 -0.000360416 -0.000538932 0.002467819 3 6 -0.046987156 -0.012606174 0.027078337 4 6 0.004541152 -0.005295323 0.005674508 5 6 0.004534523 0.005302100 0.005667972 6 1 -0.001433592 -0.000822569 0.000706298 7 1 0.001158975 0.000599052 0.002017706 8 1 0.000414814 -0.000257973 -0.001318824 9 1 0.000414477 0.000258271 -0.001318771 10 1 0.001159042 -0.000596432 0.002019070 11 1 0.003067657 0.000520509 -0.003196502 12 1 0.003068664 -0.000520775 -0.003197247 13 6 -0.047019681 0.012590435 0.027067019 14 1 -0.001436582 0.000822162 0.000706155 15 6 0.041045952 -0.016387740 -0.034310570 16 1 -0.000811901 0.001421670 -0.000540468 17 6 0.041025250 0.016399548 -0.034330325 18 1 -0.000807859 -0.001419273 -0.000542257 19 6 0.003250325 -0.001432172 -0.003489292 20 6 0.003243238 0.001428249 -0.003485736 21 8 -0.000303332 -0.000004178 0.007603128 22 8 -0.003698941 0.000413157 0.001123674 23 8 -0.003699576 -0.000418566 0.001127789 ------------------------------------------------------------------- Cartesian Forces: Max 0.047019681 RMS 0.013643038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006820 at pt 67 Maximum DWI gradient std dev = 0.002534332 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.24432 # 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 1.004939 -0.778442 -1.444842 2 6 0 1.003976 0.777658 -1.445327 3 6 0 1.275431 1.321910 -0.031050 4 6 0 2.381333 0.665586 0.668579 5 6 0 2.381927 -0.663508 0.669095 6 1 0 1.258991 2.397934 0.019727 7 1 0 1.775948 1.143777 -2.111332 8 1 0 0.064911 1.168069 -1.809618 9 1 0 0.066440 -1.170281 -1.809073 10 1 0 1.777527 -1.144033 -2.110427 11 1 0 3.030353 1.237997 1.301667 12 1 0 3.031446 -1.234843 1.302641 13 6 0 1.276702 -1.321370 -0.030151 14 1 0 1.261193 -2.397364 0.021502 15 6 0 -0.187812 -0.747341 1.026361 16 1 0 -0.089865 -1.280248 1.954127 17 6 0 -0.188211 0.747577 1.026116 18 1 0 -0.090298 1.280838 1.953679 19 6 0 -1.365461 -1.150071 0.194358 20 6 0 -1.366165 1.149530 0.194195 21 8 0 -1.901454 -0.000465 -0.384453 22 8 0 -1.761379 -2.239565 -0.077428 23 8 0 -1.762712 2.238766 -0.077719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556101 0.000000 3 C 2.546263 1.539505 0.000000 4 C 2.906240 2.525524 1.463988 0.000000 5 C 2.525478 2.906284 2.378323 1.329094 0.000000 6 H 3.506975 2.199252 1.077347 2.163722 3.324920 7 H 2.175681 1.083304 2.147050 2.884972 3.371093 8 H 2.192172 1.080264 2.156926 3.429251 3.855808 9 H 1.080269 2.192203 3.291511 3.855892 3.429230 10 H 1.083306 2.175693 3.264473 3.370783 2.884779 11 H 3.963791 3.444429 2.205204 1.072232 2.106258 12 H 3.444373 3.963853 3.376286 2.106256 1.072231 13 C 1.539473 2.546177 2.643280 2.378324 1.463984 14 H 2.199259 3.506923 3.719672 3.324919 2.163719 15 C 2.744170 3.139303 2.746088 2.953791 2.595810 16 H 3.606023 4.121620 3.546293 3.397900 2.853319 17 C 3.139742 2.744129 1.894653 2.595595 2.953681 18 H 4.121908 3.606087 2.409575 2.852890 3.397430 19 C 2.905836 3.466834 3.624336 4.190461 3.808548 20 C 3.467803 2.905837 2.656781 3.808279 4.190565 21 O 3.190108 3.189428 3.459215 4.460355 4.460599 22 O 3.414267 4.315318 4.680649 5.114538 4.495358 23 O 4.316534 3.414637 3.173818 4.494994 5.114583 6 7 8 9 10 6 H 0.000000 7 H 2.526177 0.000000 8 H 2.506970 1.737604 0.000000 9 H 4.183162 2.892860 2.338350 0.000000 10 H 4.165570 2.287811 2.892983 1.737619 0.000000 11 H 2.475186 3.637440 4.298701 4.925575 4.345806 12 H 4.240818 4.346185 4.925492 4.298628 3.637251 13 C 3.719680 3.264584 3.291237 2.156879 2.147050 14 H 4.795298 4.165769 4.182870 2.506825 2.526373 15 C 3.605455 4.156657 3.431537 2.878057 3.722817 16 H 4.369250 5.087742 4.492660 3.768050 4.475076 17 C 2.414724 3.722697 2.877894 3.432394 4.156948 18 H 2.609340 4.475039 3.768185 4.493424 5.087802 19 C 4.416625 4.521769 3.381665 2.462618 3.897492 20 C 2.912112 3.897225 2.462436 3.383337 4.522667 21 O 3.987993 4.220744 2.695025 2.696409 4.221568 22 O 5.535203 5.300609 4.236483 2.735487 4.225770 23 O 3.027460 4.225718 2.736069 4.238513 5.301747 11 12 13 14 15 11 H 0.000000 12 H 2.472840 0.000000 13 C 3.376298 2.205210 0.000000 14 H 4.240825 2.475191 1.077345 0.000000 15 C 3.791299 3.267662 1.894869 2.414939 0.000000 16 H 4.062391 3.188899 2.409680 2.609280 1.074399 17 C 3.267352 3.791128 2.746308 3.605644 1.494918 18 H 3.188325 4.061747 3.546231 4.369097 2.232250 19 C 5.123688 4.535226 2.657211 2.912890 1.497089 20 C 4.534720 5.123756 3.624972 4.417385 2.383094 21 O 5.357192 5.357563 3.459912 3.989017 2.341963 22 O 6.079147 5.087753 3.174154 3.028305 2.433351 23 O 5.087014 6.079088 4.681332 5.536022 3.551921 16 17 18 19 20 16 H 0.000000 17 C 2.232253 0.000000 18 H 2.561087 1.074397 0.000000 19 C 2.177356 2.383024 3.260455 0.000000 20 C 3.260388 1.497076 2.177353 2.299601 0.000000 21 O 3.223144 2.341895 3.223180 1.394240 1.394223 22 O 2.800262 3.551857 4.394445 1.190637 3.422855 23 O 4.394346 2.433342 2.800210 3.422872 1.190639 21 22 23 21 O 0.000000 22 O 2.264388 0.000000 23 O 2.264397 4.478332 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): 1.2264017 0.9245654 0.6957094 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 830.2440768760 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.658769455 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= 1.09D-01 5.33D-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= 1.06D-02 2.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 1.20D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 1.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-08 1.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.23D-11 9.79D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.72D-13 5.40D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-15 3.04D-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 -0.000599015 0.000567155 0.003367628 2 6 -0.000594091 -0.000560353 0.003364808 3 6 -0.046528204 -0.012772665 0.027769375 4 6 0.003689658 -0.004195447 0.005359388 5 6 0.003682922 0.004201115 0.005353902 6 1 -0.001639213 -0.000878703 0.000864697 7 1 0.001208628 0.000607517 0.002217684 8 1 0.000459406 -0.000237570 -0.001355235 9 1 0.000459127 0.000237984 -0.001355260 10 1 0.001208711 -0.000604700 0.002219195 11 1 0.003082515 0.000588536 -0.003445941 12 1 0.003083354 -0.000589025 -0.003446569 13 6 -0.046564068 0.012758794 0.027759476 14 1 -0.001642477 0.000878295 0.000864543 15 6 0.041155397 -0.015140882 -0.035253934 16 1 -0.000355879 0.001461796 -0.000841891 17 6 0.041134262 0.015152016 -0.035272214 18 1 -0.000352178 -0.001459342 -0.000843426 19 6 0.003944628 -0.001340749 -0.004310328 20 6 0.003937019 0.001336697 -0.004306346 21 8 -0.000869994 -0.000004464 0.008402459 22 8 -0.003949821 0.000579829 0.001441964 23 8 -0.003950686 -0.000585833 0.001446024 ------------------------------------------------------------------- Cartesian Forces: Max 0.046564068 RMS 0.013689554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006259 at pt 29 Maximum DWI gradient std dev = 0.002220333 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.52485 # 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 1.004681 -0.778231 -1.443430 2 6 0 1.003721 0.777449 -1.443916 3 6 0 1.258555 1.317224 -0.020823 4 6 0 2.382505 0.664177 0.670457 5 6 0 2.383097 -0.662096 0.670971 6 1 0 1.251439 2.394133 0.023831 7 1 0 1.781366 1.146423 -2.101344 8 1 0 0.066973 1.167115 -1.815548 9 1 0 0.068501 -1.169325 -1.815004 10 1 0 1.782946 -1.146667 -2.100432 11 1 0 3.043995 1.240892 1.286392 12 1 0 3.045092 -1.237741 1.287364 13 6 0 1.259812 -1.316689 -0.019928 14 1 0 1.253626 -2.393564 0.025606 15 6 0 -0.172805 -0.752613 1.013300 16 1 0 -0.090448 -1.274033 1.950239 17 6 0 -0.173211 0.752853 1.013049 18 1 0 -0.090865 1.274633 1.949785 19 6 0 -1.363886 -1.150544 0.192636 20 6 0 -1.364593 1.150002 0.192475 21 8 0 -1.901775 -0.000466 -0.382040 22 8 0 -1.762493 -2.239381 -0.076987 23 8 0 -1.763826 2.238580 -0.077277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555681 0.000000 3 C 2.545426 1.543207 0.000000 4 C 2.906451 2.526747 1.472279 0.000000 5 C 2.526699 2.906496 2.379261 1.326273 0.000000 6 H 3.503946 2.197570 1.077858 2.165684 3.322647 7 H 2.177241 1.083091 2.151992 2.876945 3.364306 8 H 2.191378 1.080484 2.159499 3.434364 3.859173 9 H 1.080488 2.191409 3.289109 3.859256 3.434342 10 H 1.083093 2.177253 3.266576 3.363993 2.876746 11 H 3.960756 3.439779 2.214144 1.072169 2.106394 12 H 3.439719 3.960818 3.380964 2.106392 1.072169 13 C 1.543175 2.545337 2.633913 2.379264 1.472278 14 H 2.197577 3.503894 3.711083 3.322647 2.165683 15 C 2.724455 3.124614 2.720740 2.941844 2.580313 16 H 3.600295 4.114131 3.524133 3.392639 2.851213 17 C 3.125050 2.724417 1.854012 2.580101 2.941736 18 H 4.114412 3.600349 2.388733 2.850772 3.392164 19 C 2.902661 3.464249 3.607304 4.190104 3.808840 20 C 3.465217 2.902668 2.637113 3.808575 4.190208 21 O 3.190448 3.189771 3.443032 4.461452 4.461694 22 O 3.414584 4.315287 4.666833 5.115695 4.498131 23 O 4.316498 3.414955 3.160201 4.497768 5.115737 6 7 8 9 10 6 H 0.000000 7 H 2.520709 0.000000 8 H 2.508356 1.738174 0.000000 9 H 4.180776 2.894578 2.336440 0.000000 10 H 4.163203 2.293090 2.894703 1.738189 0.000000 11 H 2.477354 3.616616 4.300016 4.927613 4.331427 12 H 4.243138 4.331811 4.927534 4.299938 3.616417 13 C 3.711089 3.266685 3.288829 2.159453 2.151993 14 H 4.787699 4.163404 4.180482 2.508212 2.520906 15 C 3.592984 4.138373 3.427132 2.869004 3.698049 16 H 4.355130 5.077167 4.490561 3.770051 4.464724 17 C 2.387882 3.697934 2.868844 3.427984 4.138658 18 H 2.600838 4.464676 3.770173 4.491321 5.077215 19 C 4.408306 4.520068 3.384037 2.466314 3.893678 20 C 2.901711 3.893415 2.466137 3.385707 4.520963 21 O 3.980150 4.223374 2.700771 2.702148 4.224194 22 O 5.528418 5.302889 4.239547 2.741945 4.225931 23 O 3.020967 4.225878 2.742527 4.241572 5.304022 11 12 13 14 15 11 H 0.000000 12 H 2.478634 0.000000 13 C 3.380976 2.214152 0.000000 14 H 4.243145 2.477360 1.077856 0.000000 15 C 3.794265 3.265781 1.854220 2.388089 0.000000 16 H 4.073116 3.205048 2.388845 2.600788 1.075415 17 C 3.265473 3.794100 2.720955 3.593167 1.505466 18 H 3.204462 4.072476 3.524067 4.354974 2.234602 19 C 5.132708 4.543691 2.637532 2.902476 1.500171 20 C 4.543189 5.132780 3.607933 4.409057 2.390410 21 O 5.365191 5.365562 3.443718 3.981162 2.345642 22 O 6.088796 5.096824 3.160529 3.021800 2.434402 23 O 5.096089 6.088740 4.667506 5.529229 3.559206 16 17 18 19 20 16 H 0.000000 17 C 2.234601 0.000000 18 H 2.548667 1.075412 0.000000 19 C 2.173951 2.390335 3.254173 0.000000 20 C 3.254095 1.500153 2.173949 2.300547 0.000000 21 O 3.215961 2.345569 3.216003 1.393649 1.393631 22 O 2.799514 3.559137 4.387532 1.190441 3.423281 23 O 4.387422 2.434389 2.799459 3.423298 1.190443 21 22 23 21 O 0.000000 22 O 2.263889 0.000000 23 O 2.263899 4.477962 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): 1.2297940 0.9274736 0.6966589 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 831.1498733339 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.668190732 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= 1.09D-01 4.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-02 2.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 1.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.96D-11 9.07D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.53D-13 5.11D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-15 3.38D-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 -0.000796167 0.000556498 0.004293208 2 6 -0.000790884 -0.000548827 0.004290116 3 6 -0.044825014 -0.012556174 0.027628242 4 6 0.002727033 -0.003189360 0.004920498 5 6 0.002720035 0.003193664 0.004916064 6 1 -0.001806423 -0.000903064 0.001007641 7 1 0.001228388 0.000589164 0.002368451 8 1 0.000499394 -0.000202632 -0.001344934 9 1 0.000499177 0.000203196 -0.001345025 10 1 0.001228459 -0.000586233 0.002370111 11 1 0.003010163 0.000630247 -0.003631417 12 1 0.003010788 -0.000630999 -0.003631927 13 6 -0.044863674 0.012544752 0.027620356 14 1 -0.001809937 0.000902697 0.001007515 15 6 0.040112233 -0.013455154 -0.035369417 16 1 0.000090700 0.001464650 -0.001104190 17 6 0.040091251 0.013465346 -0.035385586 18 1 0.000093923 -0.001462235 -0.001105432 19 6 0.004639456 -0.001221477 -0.005050366 20 6 0.004631457 0.001217283 -0.005046098 21 8 -0.001457459 -0.000004743 0.009082066 22 8 -0.004115913 0.000748144 0.001753034 23 8 -0.004116984 -0.000754745 0.001757091 ------------------------------------------------------------------- Cartesian Forces: Max 0.044863674 RMS 0.013390149 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= -0.0001511287 Current lowest Hessian eigenvalue = 0.0002302460 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005896 at pt 29 Maximum DWI gradient std dev = 0.002033466 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.80538 # 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 1.004352 -0.778023 -1.441625 2 6 0 1.003394 0.777244 -1.442112 3 6 0 1.242016 1.312546 -0.010486 4 6 0 2.383335 0.663085 0.672205 5 6 0 2.383923 -0.661004 0.672718 6 1 0 1.243016 2.390167 0.028648 7 1 0 1.786981 1.149012 -2.090497 8 1 0 0.069260 1.166316 -1.821518 9 1 0 0.070787 -1.168524 -1.820974 10 1 0 1.788561 -1.149243 -2.089577 11 1 0 3.057587 1.244022 1.269975 12 1 0 3.058687 -1.240875 1.270945 13 6 0 1.243258 -1.312014 -0.009593 14 1 0 1.245187 -2.389599 0.030422 15 6 0 -0.157930 -0.757349 0.999949 16 1 0 -0.089139 -1.267645 1.945109 17 6 0 -0.158345 0.757592 0.999692 18 1 0 -0.089543 1.268256 1.944649 19 6 0 -1.362007 -1.150984 0.190600 20 6 0 -1.362718 1.150440 0.190440 21 8 0 -1.902273 -0.000468 -0.379377 22 8 0 -1.763676 -2.239144 -0.076446 23 8 0 -1.765010 2.238341 -0.076735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555267 0.000000 3 C 2.544626 1.546946 0.000000 4 C 2.906314 2.527371 1.480025 0.000000 5 C 2.527322 2.906360 2.380256 1.324090 0.000000 6 H 3.500870 2.195922 1.078331 2.167326 3.320563 7 H 2.178762 1.082878 2.156427 2.867802 3.356763 8 H 2.190701 1.080709 2.162540 3.439017 3.862380 9 H 1.080714 2.190732 3.287150 3.862462 3.438994 10 H 1.082880 2.178773 3.268293 3.356447 2.867597 11 H 3.956920 3.434095 2.222740 1.072116 2.107051 12 H 3.434030 3.956983 3.385605 2.107049 1.072116 13 C 1.546913 2.544533 2.624561 2.380261 1.480027 14 H 2.195929 3.500817 3.702373 3.320565 2.167327 15 C 2.704184 3.109230 2.695421 2.929689 2.564641 16 H 3.592412 4.104688 3.500530 3.385429 2.846581 17 C 3.109663 2.704150 1.813683 2.564433 2.929583 18 H 4.104962 3.592457 2.365917 2.846132 3.384950 19 C 2.898779 3.461060 3.590314 4.189317 3.808479 20 C 3.462026 2.898790 2.617497 3.808218 4.189420 21 O 3.190836 3.190163 3.427337 4.462349 4.462588 22 O 3.414758 4.315126 4.653283 5.116748 4.500484 23 O 4.316334 3.415130 3.147013 4.500122 5.116788 6 7 8 9 10 6 H 0.000000 7 H 2.515381 0.000000 8 H 2.509707 1.738739 0.000000 9 H 4.178457 2.896366 2.334841 0.000000 10 H 4.160760 2.298256 2.896492 1.738754 0.000000 11 H 2.479356 3.593917 4.300403 4.929029 4.315639 12 H 4.245519 4.316027 4.928953 4.300320 3.593707 13 C 3.702379 3.268402 3.286863 2.162494 2.156429 14 H 4.779767 4.160963 4.178160 2.509564 2.515579 15 C 3.579516 4.119193 3.422394 2.859892 3.672544 16 H 4.339014 5.064205 4.487398 3.770780 4.451794 17 C 2.360516 3.672434 2.859735 3.423241 4.119471 18 H 2.589490 4.451737 3.770892 4.488153 5.064243 19 C 4.399105 4.517689 3.386300 2.469745 3.889125 20 C 2.890147 3.888866 2.469572 3.387967 4.518581 21 O 3.971707 4.226089 2.707046 2.708417 4.226905 22 O 5.521029 5.305013 4.242887 2.748610 4.225987 23 O 3.013698 4.225933 2.749191 4.244908 5.306140 11 12 13 14 15 11 H 0.000000 12 H 2.484898 0.000000 13 C 3.385618 2.222751 0.000000 14 H 4.245526 2.479364 1.078329 0.000000 15 C 3.797098 3.264026 1.813879 2.360712 0.000000 16 H 4.082421 3.219320 2.366032 2.589446 1.076319 17 C 3.263723 3.796939 2.695629 3.579693 1.514941 18 H 3.218727 4.081785 3.500459 4.338856 2.236115 19 C 5.141393 4.551677 2.617903 2.890897 1.503262 20 C 4.551181 5.141469 3.590934 4.399847 2.397181 21 O 5.373019 5.373388 3.428011 3.972705 2.349072 22 O 6.098350 5.105604 3.147331 3.014517 2.435726 23 O 5.104874 6.098298 4.653945 5.521829 3.565966 16 17 18 19 20 16 H 0.000000 17 C 2.236110 0.000000 18 H 2.535901 1.076315 0.000000 19 C 2.170739 2.397102 3.247857 0.000000 20 C 3.247769 1.503240 2.170738 2.301424 0.000000 21 O 3.208805 2.348994 3.208854 1.393000 1.392983 22 O 2.799031 3.565892 4.380570 1.190270 3.423635 23 O 4.380449 2.435710 2.798972 3.423653 1.190273 21 22 23 21 O 0.000000 22 O 2.263326 0.000000 23 O 2.263338 4.477485 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): 1.2334419 0.9305028 0.6976245 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 832.1410135047 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.677327527 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= 1.09D-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= 1.05D-02 2.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 1.47D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-08 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.76D-11 8.65D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-13 5.66D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000928636 0.000513276 0.005194893 2 6 -0.000922950 -0.000504670 0.005191390 3 6 -0.042002975 -0.011958374 0.026662863 4 6 0.001728905 -0.002321421 0.004388975 5 6 0.001721449 0.002324199 0.004385585 6 1 -0.001917714 -0.000892375 0.001121147 7 1 0.001218003 0.000545061 0.002460323 8 1 0.000533235 -0.000156988 -0.001289008 9 1 0.000533078 0.000157726 -0.001289151 10 1 0.001218032 -0.000542102 0.002462126 11 1 0.002860745 0.000642794 -0.003746561 12 1 0.002861112 -0.000643835 -0.003746953 13 6 -0.042043747 0.011949835 0.026657450 14 1 -0.001921443 0.000892092 0.001121087 15 6 0.037993902 -0.011459608 -0.034660372 16 1 0.000482216 0.001438315 -0.001305980 17 6 0.037973622 0.011468657 -0.034673924 18 1 0.000484884 -0.001436030 -0.001306911 19 6 0.005276889 -0.001085867 -0.005675323 20 6 0.005268655 0.001081516 -0.005670890 21 8 -0.002036955 -0.000005015 0.009627033 22 8 -0.004189517 0.000912165 0.002044057 23 8 -0.004190791 -0.000919352 0.002048147 ------------------------------------------------------------------- Cartesian Forces: Max 0.042043747 RMS 0.012769623 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 = 0.000005721 at pt 29 Maximum DWI gradient std dev = 0.001973031 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.08591 # 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 1.003968 -0.777826 -1.439367 2 6 0 1.003012 0.777051 -1.439855 3 6 0 1.225868 1.307915 -0.000101 4 6 0 2.383810 0.662253 0.673823 5 6 0 2.384395 -0.660171 0.674335 6 1 0 1.233741 2.386096 0.034190 7 1 0 1.792805 1.151485 -2.078752 8 1 0 0.071813 1.165711 -1.827464 9 1 0 0.073339 -1.167914 -1.826921 10 1 0 1.794385 -1.151702 -2.077823 11 1 0 3.071121 1.247348 1.252270 12 1 0 3.072222 -1.244206 1.253239 13 6 0 1.227093 -1.307386 0.000790 14 1 0 1.235894 -2.385530 0.035964 15 6 0 -0.143254 -0.761515 0.986284 16 1 0 -0.086087 -1.261043 1.938839 17 6 0 -0.143676 0.761761 0.986023 18 1 0 -0.086481 1.261663 1.938374 19 6 0 -1.359786 -1.151392 0.188224 20 6 0 -1.360500 1.150846 0.188065 21 8 0 -1.902971 -0.000469 -0.376419 22 8 0 -1.764935 -2.238845 -0.075791 23 8 0 -1.766268 2.238040 -0.076079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554877 0.000000 3 C 2.543823 1.550604 0.000000 4 C 2.905746 2.527333 1.487240 0.000000 5 C 2.527282 2.905791 2.381262 1.322424 0.000000 6 H 3.497794 2.194327 1.078755 2.168738 3.318664 7 H 2.180210 1.082665 2.160250 2.857499 3.348367 8 H 2.190175 1.080938 2.165945 3.443143 3.865343 9 H 1.080943 2.190206 3.285624 3.865424 3.443118 10 H 1.082667 2.180221 3.269534 3.348046 2.857287 11 H 3.952133 3.427213 2.230933 1.072070 2.108134 12 H 3.427143 3.952197 3.390163 2.108132 1.072069 13 C 1.550571 2.543727 2.615301 2.381269 1.487245 14 H 2.194334 3.497741 3.693634 3.318668 2.168740 15 C 2.683313 3.093099 2.670203 2.917327 2.548841 16 H 3.582456 4.093352 3.475666 3.376348 2.839595 17 C 3.093530 2.683283 1.773802 2.548638 2.917222 18 H 4.093620 3.582495 2.341385 2.839140 3.375866 19 C 2.894121 3.457216 3.573410 4.188034 3.807426 20 C 3.458182 2.894138 2.597956 3.807169 4.188136 21 O 3.191306 3.190637 3.412201 4.463037 4.463272 22 O 3.414782 4.314838 4.640057 5.117653 4.502426 23 O 4.316041 3.415155 3.134291 4.502067 5.117690 6 7 8 9 10 6 H 0.000000 7 H 2.510247 0.000000 8 H 2.511010 1.739299 0.000000 9 H 4.176273 2.898205 2.333626 0.000000 10 H 4.158237 2.303188 2.898333 1.739314 0.000000 11 H 2.481216 3.569172 4.299683 4.929665 4.298257 12 H 4.247962 4.298652 4.929593 4.299593 3.568949 13 C 3.693639 3.269644 3.285330 2.165901 2.160253 14 H 4.771627 4.158443 4.175974 2.510868 2.510446 15 C 3.565116 4.099066 3.417255 2.850649 3.646292 16 H 4.321025 5.048917 4.483202 3.770283 4.436407 17 C 2.332751 3.646188 2.850494 3.418098 4.099338 18 H 2.575510 4.436345 3.770385 4.483953 5.048943 19 C 4.389070 4.514560 3.388427 2.472838 3.883782 20 C 2.877430 3.883528 2.472671 3.390091 4.515449 21 O 3.962733 4.228912 2.713905 2.715269 4.229722 22 O 5.513096 5.306948 4.246528 2.755467 4.225964 23 O 3.005684 4.225909 2.756045 4.248544 5.308068 11 12 13 14 15 11 H 0.000000 12 H 2.491554 0.000000 13 C 3.390178 2.230947 0.000000 14 H 4.247971 2.481226 1.078754 0.000000 15 C 3.799800 3.262444 1.773985 2.332934 0.000000 16 H 4.090399 3.231911 2.341500 2.575469 1.077105 17 C 3.262147 3.799646 2.670404 3.565286 1.523276 18 H 3.231314 4.089767 3.475589 4.320863 2.236727 19 C 5.149669 4.559120 2.598347 2.878165 1.506273 20 C 4.558630 5.149747 3.574019 4.389801 2.403324 21 O 5.380638 5.381005 3.412860 3.963716 2.352181 22 O 6.107759 5.114071 3.134599 3.006489 2.437285 23 O 5.113347 6.107709 4.640707 5.513885 3.572131 16 17 18 19 20 16 H 0.000000 17 C 2.236719 0.000000 18 H 2.522706 1.077101 0.000000 19 C 2.167714 2.403240 3.241477 0.000000 20 C 3.241380 1.506248 2.167714 2.302238 0.000000 21 O 3.201645 2.352097 3.201700 1.392298 1.392281 22 O 2.798814 3.572053 4.373514 1.190127 3.423915 23 O 4.373383 2.437266 2.798753 3.423935 1.190130 21 22 23 21 O 0.000000 22 O 2.262688 0.000000 23 O 2.262701 4.476885 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): 1.2373698 0.9336615 0.6986070 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 833.2240170140 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.685966031 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= 1.09D-01 4.75D-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= 1.04D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-04 1.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.60D-11 8.04D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-13 5.89D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 3.30D-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 -0.000971522 0.000439765 0.006016811 2 6 -0.000965400 -0.000430188 0.006012779 3 6 -0.038148200 -0.010977514 0.024885236 4 6 0.000760635 -0.001602273 0.003782723 5 6 0.000752528 0.001603432 0.003780377 6 1 -0.001957556 -0.000844700 0.001192717 7 1 0.001177488 0.000476931 0.002483797 8 1 0.000559123 -0.000104757 -0.001189532 9 1 0.000559018 0.000105687 -0.001189711 10 1 0.001177447 -0.000474035 0.002485731 11 1 0.002642691 0.000624137 -0.003782609 12 1 0.002642756 -0.000625486 -0.003782886 13 6 -0.038190220 0.010972163 0.024882605 14 1 -0.001961448 0.000844540 0.001192754 15 6 0.034855584 -0.009258244 -0.033107442 16 1 0.000781678 0.001389759 -0.001432277 17 6 0.034836574 0.009266020 -0.033118029 18 1 0.000783776 -0.001387682 -0.001432893 19 6 0.005793983 -0.000939530 -0.006155936 20 6 0.005785700 0.000935004 -0.006151443 21 8 -0.002587559 -0.000005276 0.010018093 22 8 -0.004162789 0.001065038 0.002302495 23 8 -0.004164285 -0.001072791 0.002306639 ------------------------------------------------------------------- Cartesian Forces: Max 0.038190220 RMS 0.011843357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005713 at pt 29 Maximum DWI gradient std dev = 0.002050836 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.36644 # 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 1.003555 -0.777648 -1.436575 2 6 0 1.002601 0.776878 -1.437065 3 6 0 1.210180 1.303383 0.010260 4 6 0 2.383915 0.661631 0.675300 5 6 0 2.384497 -0.659548 0.675811 6 1 0 1.223651 2.381996 0.040463 7 1 0 1.798868 1.153769 -2.066048 8 1 0 0.074693 1.165335 -1.833318 9 1 0 0.076218 -1.167533 -1.832776 10 1 0 1.800448 -1.153971 -2.065109 11 1 0 3.084618 1.250829 1.233066 12 1 0 3.085720 -1.247694 1.234035 13 6 0 1.211387 -1.302855 0.011151 14 1 0 1.225783 -2.381430 0.042237 15 6 0 -0.128856 -0.765063 0.972275 16 1 0 -0.081507 -1.254133 1.931526 17 6 0 -0.129286 0.765313 0.972010 18 1 0 -0.081891 1.254764 1.931058 19 6 0 -1.357180 -1.151769 0.185463 20 6 0 -1.357897 1.151222 0.185307 21 8 0 -1.903906 -0.000471 -0.373100 22 8 0 -1.766279 -2.238473 -0.075001 23 8 0 -1.767613 2.237665 -0.075287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554527 0.000000 3 C 2.542974 1.554042 0.000000 4 C 2.904641 2.526539 1.493914 0.000000 5 C 2.526485 2.904687 2.382242 1.321179 0.000000 6 H 3.494773 2.192796 1.079120 2.169998 3.316960 7 H 2.181544 1.082455 2.163330 2.845957 3.338993 8 H 2.189834 1.081170 2.169601 3.446650 3.867961 9 H 1.081174 2.189865 3.284521 3.868043 3.446623 10 H 1.082456 2.181554 3.270193 3.338666 2.845736 11 H 3.946205 3.418922 2.238646 1.072027 2.109560 12 H 3.418846 3.946270 3.394593 2.109558 1.072027 13 C 1.554010 2.542875 2.606239 2.382251 1.493922 14 H 2.192804 3.494719 3.684985 3.316965 2.170002 15 C 2.661780 3.076150 2.645176 2.904766 2.532975 16 H 3.570504 4.080159 3.449725 3.365495 2.830463 17 C 3.076579 2.661756 1.734546 2.532778 2.904663 18 H 4.080422 3.570539 2.315443 2.830006 3.365011 19 C 2.888605 3.452657 3.556656 4.186186 3.805636 20 C 3.453620 2.888628 2.578530 3.805385 4.186286 21 O 3.191913 3.191250 3.397725 4.463511 4.463742 22 O 3.414655 4.314424 4.627237 5.118365 4.503960 23 O 4.315622 3.415029 3.122092 4.503605 5.118399 6 7 8 9 10 6 H 0.000000 7 H 2.505356 0.000000 8 H 2.512255 1.739850 0.000000 9 H 4.174301 2.900066 2.332869 0.000000 10 H 4.155622 2.307740 2.900196 1.739865 0.000000 11 H 2.482950 3.542137 4.297636 4.929334 4.279032 12 H 4.250478 4.279434 4.929264 4.297540 3.541900 13 C 3.684989 3.270305 3.284221 2.169559 2.163334 14 H 4.763428 4.155831 4.173999 2.512115 2.505555 15 C 3.549864 4.077922 3.411631 2.841189 3.619277 16 H 4.301278 5.031342 4.477976 3.768600 4.418696 17 C 2.304753 3.619181 2.841037 3.412470 4.078187 18 H 2.559188 4.418632 3.768693 4.478724 5.031357 19 C 4.378266 4.510593 3.390384 2.475513 3.877588 20 C 2.863595 3.877341 2.475350 3.392045 4.511477 21 O 3.953327 4.231888 2.721432 2.722789 4.232693 22 O 5.504702 5.308658 4.250502 2.762514 4.225898 23 O 2.996980 4.225843 2.763088 4.252512 5.309769 11 12 13 14 15 11 H 0.000000 12 H 2.498523 0.000000 13 C 3.394610 2.238662 0.000000 14 H 4.250488 2.482962 1.079119 0.000000 15 C 3.802400 3.261126 1.734713 2.304921 0.000000 16 H 4.097198 3.243125 2.315553 2.559144 1.077772 17 C 3.260837 3.802251 2.645368 3.550026 1.530376 18 H 3.242528 4.096570 3.449641 4.301112 2.236329 19 C 5.157472 4.565967 2.578904 2.864311 1.509104 20 C 4.565486 5.157553 3.557252 4.378984 2.408736 21 O 5.388032 5.388396 3.398368 3.954292 2.354876 22 O 6.116982 5.122217 3.122386 2.997769 2.439033 23 O 5.121502 6.116935 4.627872 5.505477 3.577610 16 17 18 19 20 16 H 0.000000 17 C 2.236317 0.000000 18 H 2.508897 1.077767 0.000000 19 C 2.164845 2.408647 3.234945 0.000000 20 C 3.234839 1.509077 2.164847 2.302991 0.000000 21 O 3.194386 2.354787 3.194448 1.391542 1.391524 22 O 2.798844 3.577528 4.366250 1.190012 3.424115 23 O 4.366109 2.439010 2.798781 3.424137 1.190015 21 22 23 21 O 0.000000 22 O 2.261959 0.000000 23 O 2.261973 4.476139 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): 1.2416108 0.9369588 0.6996045 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 834.4062854532 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.693897495 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= 1.09D-01 4.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-04 1.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-11 7.24D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.34D-13 5.45D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-15 3.19D-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 -0.000900593 0.000339615 0.006695355 2 6 -0.000894016 -0.000329067 0.006690706 3 6 -0.033321070 -0.009610317 0.022313778 4 6 -0.000115598 -0.001024505 0.003109524 5 6 -0.000124517 0.001024011 0.003108242 6 1 -0.001912048 -0.000759088 0.001211221 7 1 0.001106850 0.000386977 0.002428445 8 1 0.000574939 -0.000050234 -0.001049081 9 1 0.000574873 0.000051364 -0.001049279 10 1 0.001106708 -0.000384243 0.002430486 11 1 0.002362505 0.000572189 -0.003727303 12 1 0.002362227 -0.000573848 -0.003727463 13 6 -0.033363226 0.009608315 0.022314052 14 1 -0.001916031 0.000759087 0.001211377 15 6 0.030736256 -0.006941734 -0.030672903 16 1 0.000960339 0.001322880 -0.001472930 17 6 0.030719178 0.006948202 -0.030680380 18 1 0.000961904 -0.001321075 -0.001473242 19 6 0.006120453 -0.000782948 -0.006461721 20 6 0.006112350 0.000778235 -0.006457265 21 8 -0.003096235 -0.000005526 0.010226474 22 8 -0.004026744 0.001197632 0.002513851 23 8 -0.004028504 -0.001205921 0.002518055 ------------------------------------------------------------------- Cartesian Forces: Max 0.033363226 RMS 0.010620950 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 = 0.000005833 at pt 19 Maximum DWI gradient std dev = 0.002304186 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 3.64695 # 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 1.003156 -0.777503 -1.433135 2 6 0 1.002206 0.776738 -1.433628 3 6 0 1.195066 1.299031 0.020512 4 6 0 2.383629 0.661179 0.676616 5 6 0 2.384206 -0.659097 0.677126 6 1 0 1.212804 2.377967 0.047476 7 1 0 1.805228 1.155766 -2.052295 8 1 0 0.077988 1.165233 -1.838999 9 1 0 0.079514 -1.167424 -1.838458 10 1 0 1.806806 -1.155953 -2.051344 11 1 0 3.098140 1.254418 1.212055 12 1 0 3.099239 -1.251293 1.213024 13 6 0 1.196252 -1.298504 0.021404 14 1 0 1.214913 -2.377400 0.049252 15 6 0 -0.114853 -0.767922 0.957877 16 1 0 -0.075687 -1.246760 1.923254 17 6 0 -0.115291 0.768175 0.957608 18 1 0 -0.076063 1.247400 1.922785 19 6 0 -1.354137 -1.152113 0.182244 20 6 0 -1.354858 1.151563 0.182090 21 8 0 -1.905144 -0.000473 -0.369313 22 8 0 -1.767726 -2.238010 -0.074041 23 8 0 -1.769061 2.237200 -0.074326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554241 0.000000 3 C 2.542029 1.557083 0.000000 4 C 2.902853 2.524839 1.500003 0.000000 5 C 2.524781 2.902900 2.383162 1.320276 0.000000 6 H 3.491869 2.191336 1.079418 2.171177 3.315478 7 H 2.182706 1.082246 2.165491 2.833041 3.328466 8 H 2.189722 1.081403 2.173372 3.449401 3.870104 9 H 1.081407 2.189752 3.283843 3.870185 3.449372 10 H 1.082248 2.182716 3.270131 3.328131 2.832809 11 H 3.938869 3.408923 2.245765 1.071986 2.111254 12 H 3.408841 3.938936 3.398840 2.111251 1.071986 13 C 1.557052 2.541928 2.597535 2.383175 1.500016 14 H 2.191343 3.491814 3.676597 3.315485 2.171183 15 C 2.639503 3.058282 2.620464 2.892032 2.517133 16 H 3.556607 4.065101 3.422906 3.352995 2.819442 17 C 3.058708 2.639485 1.696170 2.516944 2.891930 18 H 4.065359 3.556640 2.288466 2.818985 3.352509 19 C 2.882119 3.447297 3.540155 4.183697 3.803048 20 C 3.448257 2.882150 2.559290 3.802804 4.183796 21 O 3.192758 3.192100 3.384076 4.463779 4.464005 22 O 3.414382 4.313897 4.614947 5.118841 4.505081 23 O 4.315087 3.414758 3.110498 4.504729 5.118871 6 7 8 9 10 6 H 0.000000 7 H 2.500756 0.000000 8 H 2.513428 1.740385 0.000000 9 H 4.172636 2.901901 2.332657 0.000000 10 H 4.152887 2.311719 2.902034 1.740400 0.000000 11 H 2.484572 3.512455 4.293973 4.927784 4.257606 12 H 4.253077 4.258017 4.927717 4.293870 3.512203 13 C 3.676600 3.270248 3.283536 2.173332 2.165498 14 H 4.755367 4.153100 4.172330 2.513290 2.500955 15 C 3.533853 4.055665 3.405406 2.831407 3.591483 16 H 4.279882 5.011483 4.471674 3.765748 4.398802 17 C 2.276753 3.591398 2.831258 3.406241 4.055924 18 H 2.540894 4.398740 3.765833 4.472418 5.011487 19 C 4.366785 4.505669 3.392122 2.477665 3.870464 20 C 2.848697 3.870224 2.477505 3.393779 4.506548 21 O 3.943639 4.235112 2.729772 2.731121 4.235910 22 O 5.495959 5.310104 4.254856 2.769768 4.225856 23 O 2.987670 4.225802 2.770338 4.256859 5.311206 11 12 13 14 15 11 H 0.000000 12 H 2.505711 0.000000 13 C 3.398859 2.245785 0.000000 14 H 4.253088 2.484585 1.079417 0.000000 15 C 3.804969 3.260235 1.696317 2.276905 0.000000 16 H 4.103032 3.253399 2.288567 2.540842 1.078319 17 C 3.259956 3.804825 2.620645 3.534006 1.536097 18 H 3.252807 4.102410 3.422815 4.279710 2.234743 19 C 5.164753 4.572188 2.559645 2.849392 1.511633 20 C 4.571717 5.164835 3.540735 4.367488 2.413272 21 O 5.395213 5.395571 3.384700 3.944583 2.357022 22 O 6.125990 5.130058 3.110779 2.988439 2.440902 23 O 5.129355 6.125944 4.615565 5.496717 3.582262 16 17 18 19 20 16 H 0.000000 17 C 2.234726 0.000000 18 H 2.494159 1.078314 0.000000 19 C 2.162061 2.413179 3.228098 0.000000 20 C 3.227984 1.511602 2.162064 2.303676 0.000000 21 O 3.186849 2.356929 3.186916 1.390719 1.390700 22 O 2.799064 3.582177 4.358568 1.189920 3.424218 23 O 4.358418 2.440876 2.798999 3.424242 1.189924 21 22 23 21 O 0.000000 22 O 2.261115 0.000000 23 O 2.261131 4.475210 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): 1.2462139 0.9404040 0.7006110 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 835.6966681348 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000363 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) = -605.700915601 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= 1.09D-01 4.41D-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= 1.03D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-04 1.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-11 6.43D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-13 4.89D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000689724 0.000217639 0.007151174 2 6 -0.000682701 -0.000206167 0.007145874 3 6 -0.027579757 -0.007859066 0.018984643 4 6 -0.000832073 -0.000572597 0.002370262 5 6 -0.000841898 0.000570468 0.002370089 6 1 -0.001768537 -0.000635754 0.001166679 7 1 0.001005747 0.000278154 0.002281706 8 1 0.000577988 0.000001878 -0.000870622 9 1 0.000577940 -0.000000551 -0.000870820 10 1 0.001005475 -0.000275685 0.002283814 11 1 0.002024748 0.000484072 -0.003563196 12 1 0.002024089 -0.000486028 -0.003563237 13 6 -0.027620596 0.007860390 0.018987697 14 1 -0.001772507 0.000635935 0.001166957 15 6 0.025676524 -0.004604850 -0.027309148 16 1 0.000997194 0.001236536 -0.001421422 17 6 0.025662220 0.004610111 -0.027313656 18 1 0.000998313 -0.001235044 -0.001421463 19 6 0.006172753 -0.000612280 -0.006553401 20 6 0.006165123 0.000607377 -0.006549086 21 8 -0.003557964 -0.000005755 0.010206282 22 8 -0.003770127 0.001296260 0.002658308 23 8 -0.003772228 -0.001305042 0.002662563 ------------------------------------------------------------------- Cartesian Forces: Max 0.027620596 RMS 0.009112751 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 = 0.000006019 at pt 19 Maximum DWI gradient std dev = 0.002818514 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 = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 3.92745 # 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 1.002857 -0.777404 -1.428868 2 6 0 1.001911 0.776647 -1.429363 3 6 0 1.180717 1.294993 0.030542 4 6 0 2.382922 0.660867 0.677715 5 6 0 2.383493 -0.658787 0.678226 6 1 0 1.201304 2.374155 0.055247 7 1 0 1.811989 1.157329 -2.037363 8 1 0 0.081848 1.165459 -1.844387 9 1 0 0.083373 -1.167641 -1.843847 10 1 0 1.813566 -1.157500 -2.036397 11 1 0 3.111809 1.258041 1.188774 12 1 0 3.112903 -1.254929 1.189743 13 6 0 1.181880 -1.294464 0.031436 14 1 0 1.203386 -2.373587 0.057025 15 6 0 -0.101435 -0.769977 0.943023 16 1 0 -0.069051 -1.238683 1.914087 17 6 0 -0.101881 0.770233 0.942752 18 1 0 -0.069420 1.239332 1.913618 19 6 0 -1.350595 -1.152413 0.178443 20 6 0 -1.351320 1.151860 0.178291 21 8 0 -1.906812 -0.000476 -0.364887 22 8 0 -1.769304 -2.237430 -0.072857 23 8 0 -1.770640 2.236615 -0.073140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554052 0.000000 3 C 2.540933 1.559480 0.000000 4 C 2.900155 2.521979 1.505406 0.000000 5 C 2.521918 2.900202 2.383993 1.319655 0.000000 6 H 3.489170 2.189945 1.079642 2.172336 3.314274 7 H 2.183611 1.082040 2.166492 2.818526 3.316522 8 H 2.189893 1.081635 2.177073 3.451167 3.871565 9 H 1.081639 2.189923 3.283605 3.871646 3.451135 10 H 1.082042 2.183620 3.269167 3.316177 2.818281 11 H 3.929728 3.396771 2.252106 1.071948 2.113134 12 H 3.396681 3.929797 3.402821 2.113130 1.071948 13 C 1.559450 2.540831 2.589457 2.384009 1.505422 14 H 2.189951 3.489114 3.668745 3.314283 2.172344 15 C 2.616368 3.039348 2.596274 2.879190 2.501469 16 H 3.540778 4.048107 3.395464 3.339023 2.806885 17 C 3.039771 2.616358 1.659083 2.501290 2.879090 18 H 4.048359 3.540812 2.260955 2.806432 3.338537 19 C 2.874511 3.441016 3.524090 4.180479 3.799587 20 C 3.441972 2.874549 2.540380 3.799351 4.180575 21 O 3.194033 3.193383 3.371563 4.463878 4.464098 22 O 3.413988 4.313282 4.603403 5.119030 4.505769 23 O 4.314464 3.414365 3.099663 4.505424 5.119055 6 7 8 9 10 6 H 0.000000 7 H 2.496521 0.000000 8 H 2.514505 1.740889 0.000000 9 H 4.171408 2.903627 2.333101 0.000000 10 H 4.149991 2.314830 2.903765 1.740903 0.000000 11 H 2.486086 3.479603 4.288274 4.924647 4.233438 12 H 4.255766 4.233861 4.924582 4.288162 3.479331 13 C 3.668748 3.269290 3.283291 2.177036 2.166500 14 H 4.747743 4.150208 4.171098 2.514369 2.496719 15 C 3.517221 4.032171 3.398405 2.821158 3.562913 16 H 4.256957 4.989303 4.464168 3.761695 4.376890 17 C 2.249116 3.562840 2.821011 3.399237 4.032421 18 H 2.521132 4.376834 3.761773 4.464909 4.989294 19 C 4.354773 4.499627 3.393562 2.479144 3.862312 20 C 2.832849 3.862082 2.478988 3.395213 4.500499 21 O 3.933925 4.238770 2.739178 2.740517 4.239559 22 O 5.487043 5.311246 4.259664 2.777277 4.225955 23 O 2.977894 4.225904 2.777841 4.261658 5.312337 11 12 13 14 15 11 H 0.000000 12 H 2.512971 0.000000 13 C 3.402843 2.252129 0.000000 14 H 4.255779 2.486101 1.079641 0.000000 15 C 3.807649 3.260064 1.659209 2.249247 0.000000 16 H 4.108233 3.263398 2.261043 2.521067 1.078749 17 C 3.259798 3.807508 2.596442 3.517362 1.540210 18 H 3.262815 4.107616 3.395362 4.256777 2.231682 19 C 5.171470 4.577777 2.540712 2.833518 1.513684 20 C 4.577321 5.171552 3.524651 4.355457 2.416710 21 O 5.402247 5.402597 3.372164 3.934844 2.358420 22 O 6.134761 5.137646 3.099927 2.978639 2.442788 23 O 5.136958 6.134716 4.604001 5.487781 3.585865 16 17 18 19 20 16 H 0.000000 17 C 2.231661 0.000000 18 H 2.478015 1.078744 0.000000 19 C 2.159227 2.416614 3.220666 0.000000 20 C 3.220543 1.513651 2.159231 2.304273 0.000000 21 O 3.178717 2.358323 3.178791 1.389800 1.389781 22 O 2.799340 3.585777 4.350122 1.189845 3.424189 23 O 4.349962 2.442759 2.799273 3.424215 1.189849 21 22 23 21 O 0.000000 22 O 2.260123 0.000000 23 O 2.260141 4.474046 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): 1.2512541 0.9440020 0.7016096 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 837.1052824666 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.706820032 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= 1.09D-01 4.53D-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= 1.02D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-04 1.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-08 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.20D-11 6.45D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-13 4.57D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309098 0.000080503 0.007274385 2 6 -0.000301686 -0.000068236 0.007268495 3 6 -0.021026549 -0.005749978 0.014980959 4 6 -0.001303222 -0.000228861 0.001563846 5 6 -0.001313931 0.000225179 0.001564841 6 1 -0.001515859 -0.000477240 0.001050307 7 1 0.000873334 0.000155443 0.002027822 8 1 0.000564477 0.000045716 -0.000658137 9 1 0.000564416 -0.000044210 -0.000658313 10 1 0.000872908 -0.000153347 0.002029927 11 1 0.001632100 0.000355738 -0.003265069 12 1 0.001631039 -0.000357952 -0.003264986 13 6 -0.021064175 0.005754333 0.014986315 14 1 -0.001519669 0.000477606 0.001050684 15 6 0.019761215 -0.002375839 -0.022977497 16 1 0.000879811 0.001122178 -0.001274896 17 6 0.019750756 0.002380185 -0.022979578 18 1 0.000880614 -0.001121014 -0.001274728 19 6 0.005843393 -0.000421420 -0.006371918 20 6 0.005836625 0.000416361 -0.006367880 21 8 -0.003976814 -0.000005942 0.009881542 22 8 -0.003378552 0.001338721 0.002704802 23 8 -0.003381135 -0.001347924 0.002709077 ------------------------------------------------------------------- Cartesian Forces: Max 0.022979578 RMS 0.007342938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.003796587 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 = 0.28044 NET REACTION COORDINATE UP TO THIS POINT = 4.20789 # 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 1.002839 -0.777382 -1.423482 2 6 0 1.001899 0.776634 -1.423982 3 6 0 1.167507 1.291515 0.040180 4 6 0 2.381770 0.660675 0.678475 5 6 0 2.382332 -0.658599 0.678987 6 1 0 1.189387 2.370819 0.063792 7 1 0 1.819345 1.158208 -2.021104 8 1 0 0.086536 1.166091 -1.849266 9 1 0 0.088060 -1.168258 -1.848728 10 1 0 1.820918 -1.158361 -2.020120 11 1 0 3.125845 1.261543 1.162535 12 1 0 3.126928 -1.258450 1.163507 13 6 0 1.168643 -1.290982 0.041079 14 1 0 1.191436 -2.370246 0.065574 15 6 0 -0.088960 -0.771045 0.927623 16 1 0 -0.062309 -1.229560 1.904065 17 6 0 -0.089412 0.771304 0.927352 18 1 0 -0.062672 1.230218 1.903597 19 6 0 -1.346496 -1.152638 0.173847 20 6 0 -1.347226 1.152081 0.173699 21 8 0 -1.909184 -0.000479 -0.359519 22 8 0 -1.771063 -2.236692 -0.071356 23 8 0 -1.772401 2.235872 -0.071637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554017 0.000000 3 C 2.539637 1.560864 0.000000 4 C 2.896149 2.517502 1.509905 0.000000 5 C 2.517436 2.896198 2.384705 1.319274 0.000000 6 H 3.486826 2.188618 1.079784 2.173524 3.313451 7 H 2.184112 1.081837 2.166000 2.802069 3.302761 8 H 2.190432 1.081865 2.180421 3.451524 3.871980 9 H 1.081868 2.190461 3.283849 3.872061 3.451489 10 H 1.081839 2.184120 3.267059 3.302403 2.801808 11 H 3.918144 3.381768 2.257358 1.071916 2.115083 12 H 3.381669 3.918215 3.406393 2.115078 1.071916 13 C 1.560837 2.539536 2.582497 2.384725 1.509926 14 H 2.188623 3.486769 3.661928 3.313462 2.173533 15 C 2.592250 3.019161 2.573018 2.866427 2.486312 16 H 3.523006 4.029051 3.367838 3.323941 2.793400 17 C 3.019579 2.592250 1.624050 2.486145 2.866326 18 H 4.029296 3.523043 2.233701 2.792955 3.323454 19 C 2.865598 3.433673 3.508841 4.176448 3.795181 20 C 3.434621 2.865647 2.522132 3.794956 4.176539 21 O 3.196166 3.195527 3.360809 4.463949 4.464160 22 O 3.413556 4.312662 4.593025 5.118887 4.506005 23 O 4.313832 3.413935 3.089882 4.505668 5.118906 6 7 8 9 10 6 H 0.000000 7 H 2.492803 0.000000 8 H 2.515440 1.741327 0.000000 9 H 4.170818 2.905083 2.334349 0.000000 10 H 4.146883 2.316570 2.905228 1.741341 0.000000 11 H 2.487489 3.442845 4.279890 4.919327 4.205718 12 H 4.258525 4.206156 4.919266 4.279768 3.442551 13 C 3.661930 3.267192 3.283529 2.180388 2.166008 14 H 4.741066 4.147106 4.170503 2.515306 2.492997 15 C 3.500241 4.007323 3.390340 2.810203 3.533672 16 H 4.232739 4.964777 4.455198 3.756304 4.353256 17 C 2.222501 3.533616 2.810057 3.391167 4.007563 18 H 2.500701 4.353212 3.756376 4.455935 4.964754 19 C 4.342529 4.492257 3.394565 2.479719 3.853056 20 C 2.816346 3.852840 2.479568 3.396208 4.493120 21 O 3.924715 4.243272 2.750115 2.751443 4.244049 22 O 5.478292 5.312052 4.265040 2.785129 4.226442 23 O 2.967952 4.226397 2.785686 4.267021 5.313130 11 12 13 14 15 11 H 0.000000 12 H 2.519993 0.000000 13 C 3.406418 2.257384 0.000000 14 H 4.258539 2.487504 1.079783 0.000000 15 C 3.810717 3.261156 1.624150 2.222608 0.000000 16 H 4.113367 3.274217 2.233771 2.500618 1.079066 17 C 3.260908 3.810579 2.573170 3.500367 1.542349 18 H 3.273651 4.112755 3.367724 4.232548 2.226718 19 C 5.177606 4.582810 2.522438 2.816983 1.514988 20 C 4.582373 5.177686 3.509379 4.343189 2.418688 21 O 5.409331 5.409670 3.361383 3.925601 2.358755 22 O 6.143276 5.145111 3.090127 2.968668 2.444494 23 O 5.144444 6.143231 4.593598 5.479004 3.588042 16 17 18 19 20 16 H 0.000000 17 C 2.226692 0.000000 18 H 2.459779 1.079061 0.000000 19 C 2.156086 2.418591 3.212202 0.000000 20 C 3.212070 1.514953 2.156092 2.304719 0.000000 21 O 3.169448 2.358656 3.169530 1.388728 1.388709 22 O 2.799365 3.587953 4.340335 1.189771 3.423956 23 O 4.340165 2.444461 2.799296 3.423982 1.189776 21 22 23 21 O 0.000000 22 O 2.258930 0.000000 23 O 2.258949 4.472564 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): 1.2568455 0.9477317 0.7025542 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 838.6391893103 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000418 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) = -605.711432507 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= 1.09D-01 4.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-08 1.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.11D-11 6.44D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-13 4.79D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000271520 -0.000060474 0.006897308 2 6 0.000279171 0.000073257 0.006891075 3 6 -0.013911091 -0.003379419 0.010501050 4 6 -0.001407064 0.000022412 0.000700549 5 6 -0.001418414 -0.000027464 0.000702760 6 1 -0.001147673 -0.000291965 0.000856141 7 1 0.000708882 0.000029715 0.001648787 8 1 0.000528555 0.000072694 -0.000419518 9 1 0.000528436 -0.000071050 -0.000419645 10 1 0.000708283 -0.000028099 0.001650770 11 1 0.001186261 0.000183293 -0.002796826 12 1 0.001184813 -0.000185688 -0.002796610 13 6 -0.013943140 0.003386093 0.010507775 14 1 -0.001151118 0.000292493 0.000856560 15 6 0.013222099 -0.000469227 -0.017697410 16 1 0.000610410 0.000960578 -0.001036494 17 6 0.013216680 0.000473195 -0.017698132 18 1 0.000611056 -0.000959720 -0.001036226 19 6 0.004985865 -0.000207100 -0.005820840 20 6 0.004980493 0.000202000 -0.005817310 21 8 -0.004367522 -0.000006033 0.009124074 22 8 -0.002836595 0.001285647 0.002598963 23 8 -0.002839906 -0.001295136 0.002603198 ------------------------------------------------------------------- Cartesian Forces: Max 0.017698132 RMS 0.005378093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.005742603 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28030 NET REACTION COORDINATE UP TO THIS POINT = 4.48818 # 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 1.003578 -0.777493 -1.416512 2 6 0 1.002646 0.776759 -1.417019 3 6 0 1.156246 1.289107 0.049141 4 6 0 2.380236 0.660587 0.678588 5 6 0 2.380785 -0.658518 0.679103 6 1 0 1.177744 2.368469 0.073066 7 1 0 1.827664 1.157960 -2.003515 8 1 0 0.092563 1.167195 -1.853167 9 1 0 0.094085 -1.169341 -1.852631 10 1 0 1.829229 -1.158097 -2.002508 11 1 0 3.140620 1.264530 1.132490 12 1 0 3.141684 -1.261464 1.133466 13 6 0 1.157351 -1.288565 0.050047 14 1 0 1.179752 -2.367889 0.074854 15 6 0 -0.078171 -0.770872 0.911606 16 1 0 -0.056918 -1.219002 1.893228 17 6 0 -0.078626 0.771135 0.911334 18 1 0 -0.057273 1.219669 1.892763 19 6 0 -1.341899 -1.152704 0.168106 20 6 0 -1.342634 1.152142 0.167961 21 8 0 -1.912948 -0.000484 -0.352653 22 8 0 -1.773101 -2.235747 -0.069378 23 8 0 -1.774442 2.234919 -0.069655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554252 0.000000 3 C 2.538165 1.560679 0.000000 4 C 2.890105 2.510542 1.513074 0.000000 5 C 2.510470 2.890158 2.385286 1.319105 0.000000 6 H 3.485148 2.187363 1.079842 2.174742 3.313191 7 H 2.183957 1.081641 2.163654 2.783234 3.286636 8 H 2.191444 1.082089 2.182901 3.449620 3.870604 9 H 1.082092 2.191471 3.284644 3.870684 3.449582 10 H 1.081642 2.183965 3.263583 3.286259 2.782953 11 H 3.903103 3.362863 2.260971 1.071894 2.116842 12 H 3.362754 3.903179 3.409272 2.116837 1.071894 13 C 1.560653 2.538067 2.577672 2.385311 1.513097 14 H 2.187366 3.485091 3.657161 3.313205 2.174752 15 C 2.567170 2.997636 2.551694 2.854319 2.472478 16 H 3.503422 4.007927 3.341113 3.308765 2.780403 17 C 2.998047 2.567180 1.592664 2.472325 2.854214 18 H 4.008162 3.503464 2.208255 2.779972 3.308275 19 C 2.855357 3.425251 3.495328 4.171679 3.789950 20 C 3.426187 2.855418 2.505450 3.789740 4.171763 21 O 3.200260 3.199636 3.353272 4.464516 4.464715 22 O 3.413388 4.312319 4.584726 5.118438 4.505846 23 O 4.313472 3.413772 3.081818 4.505522 5.118449 6 7 8 9 10 6 H 0.000000 7 H 2.489964 0.000000 8 H 2.516158 1.741627 0.000000 9 H 4.171178 2.905924 2.336537 0.000000 10 H 4.143562 2.316057 2.906078 1.741642 0.000000 11 H 2.488763 3.401431 4.267817 4.910809 4.173377 12 H 4.261211 4.173836 4.910753 4.267683 3.401111 13 C 3.657164 3.263728 3.284320 2.182873 2.163660 14 H 4.736359 4.143792 4.170859 2.516026 2.490150 15 C 3.483667 3.981273 3.380714 2.798116 3.504309 16 H 4.208007 4.938239 4.444295 3.749230 4.328744 17 C 2.198325 3.504272 2.797970 3.381535 3.981497 18 H 2.481190 4.328716 3.749293 4.445026 4.938198 19 C 4.330854 4.483440 3.394873 2.479053 3.842870 20 C 2.800136 3.842673 2.478906 3.396503 4.484289 21 O 3.917340 4.249650 2.763529 2.764841 4.250409 22 O 5.470519 5.312593 4.271138 2.793491 4.227896 23 O 2.958649 4.227863 2.794040 4.273100 5.313654 11 12 13 14 15 11 H 0.000000 12 H 2.525994 0.000000 13 C 3.409300 2.260997 0.000000 14 H 4.261228 2.488777 1.079841 0.000000 15 C 3.814743 3.264562 1.592735 2.198406 0.000000 16 H 4.119576 3.287871 2.208304 2.481085 1.079284 17 C 3.264336 3.814602 2.551827 3.483774 1.542007 18 H 3.287331 4.118966 3.340981 4.207802 2.219315 19 C 5.183245 4.587621 2.505723 2.800731 1.515123 20 C 4.587212 5.183319 3.495838 4.331480 2.418648 21 O 5.417052 5.417372 3.353813 3.918184 2.357596 22 O 6.151510 5.152782 3.082039 2.959325 2.445603 23 O 5.152148 6.151462 4.585268 5.471196 3.588173 16 17 18 19 20 16 H 0.000000 17 C 2.219286 0.000000 18 H 2.438671 1.079278 0.000000 19 C 2.152120 2.418555 3.202009 0.000000 20 C 3.201864 1.515087 2.152128 2.304846 0.000000 21 O 3.158103 2.357499 3.158195 1.387407 1.387387 22 O 2.798370 3.588089 4.328275 1.189670 3.423364 23 O 4.328090 2.445567 2.798300 3.423392 1.189674 21 22 23 21 O 0.000000 22 O 2.257477 0.000000 23 O 2.257498 4.470666 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): 1.2631304 0.9514447 0.7033008 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 840.2757831010 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.714640561 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= 1.09D-01 4.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 1.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.07D-11 6.73D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.34D-13 5.06D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.001052771 -0.000181304 0.005754923 2 6 0.001060339 0.000193992 0.005748956 3 6 -0.006873219 -0.001032623 0.006006598 4 6 -0.000968584 0.000188982 -0.000149990 5 6 -0.000979881 -0.000195000 -0.000146624 6 1 -0.000678381 -0.000103739 0.000589063 7 1 0.000516177 -0.000071914 0.001136365 8 1 0.000461138 0.000069371 -0.000177192 9 1 0.000460895 -0.000067676 -0.000177242 10 1 0.000515417 0.000072961 0.001138019 11 1 0.000695008 -0.000026921 -0.002114466 12 1 0.000693292 0.000024490 -0.002114104 13 6 -0.006897245 0.001040277 0.006013296 14 1 -0.000681199 0.000104355 0.000589416 15 6 0.006687793 0.000736501 -0.011686265 16 1 0.000230359 0.000720427 -0.000724176 17 6 0.006688090 -0.000732222 -0.011687215 18 1 0.000230992 -0.000719783 -0.000723975 19 6 0.003416414 0.000011964 -0.004744224 20 6 0.003413127 -0.000016798 -0.004741667 21 8 -0.004747049 -0.000005885 0.007729485 22 8 -0.002145883 0.001063394 0.002238476 23 8 -0.002150370 -0.001072849 0.002242544 ------------------------------------------------------------------- Cartesian Forces: Max 0.011687215 RMS 0.003389865 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 = 0.000004788 at pt 28 Maximum DWI gradient std dev = 0.010027898 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 = 0.27981 NET REACTION COORDINATE UP TO THIS POINT = 4.76799 # 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 1.006500 -0.777852 -1.407555 2 6 0 1.005582 0.777141 -1.408072 3 6 0 1.148834 1.288807 0.056904 4 6 0 2.378990 0.660585 0.677313 5 6 0 2.379519 -0.658528 0.677834 6 1 0 1.168638 2.368142 0.082627 7 1 0 1.837703 1.156063 -1.985600 8 1 0 0.100983 1.168586 -1.855099 9 1 0 0.102496 -1.170696 -1.854563 10 1 0 1.839251 -1.156184 -1.984563 11 1 0 3.156541 1.265983 1.098934 12 1 0 3.157568 -1.262959 1.099923 13 6 0 1.149902 -1.288252 0.057822 14 1 0 1.170593 -2.367548 0.084420 15 6 0 -0.070680 -0.769396 0.895288 16 1 0 -0.056103 -1.207241 1.881842 17 6 0 -0.071130 0.769668 0.895013 18 1 0 -0.056444 1.207922 1.881377 19 6 0 -1.337649 -1.152422 0.160860 20 6 0 -1.338387 1.151851 0.160718 21 8 0 -1.920125 -0.000492 -0.343287 22 8 0 -1.775639 -2.234655 -0.066755 23 8 0 -1.776987 2.233814 -0.067027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554993 0.000000 3 C 2.536923 1.558358 0.000000 4 C 2.880886 2.499733 1.514217 0.000000 5 C 2.499654 2.880947 2.385844 1.319113 0.000000 6 H 3.484854 2.186334 1.079823 2.175857 3.313795 7 H 2.182902 1.081455 2.159625 2.762172 3.268056 8 H 2.192914 1.082294 2.183621 3.443906 3.865982 9 H 1.082296 2.192940 3.285983 3.866058 3.443862 10 H 1.081456 2.182909 3.259178 3.267651 2.761867 11 H 3.883610 3.339262 2.262130 1.071847 2.117741 12 H 3.339142 3.883696 3.410925 2.117736 1.071847 13 C 1.558333 2.536833 2.577060 2.385873 1.514241 14 H 2.186333 3.484800 3.656524 3.313810 2.175866 15 C 2.542337 2.975834 2.535016 2.844862 2.462326 16 H 3.483336 3.986036 3.318513 3.296868 2.771818 17 C 2.976226 2.542355 1.568517 2.462190 2.844748 18 H 3.986254 3.483382 2.188136 2.771405 3.296371 19 C 2.845218 3.416942 3.486116 4.167388 3.785305 20 C 3.417854 2.845295 2.493152 3.785117 4.167458 21 O 3.209687 3.209088 3.352754 4.467778 4.467957 22 O 3.414720 4.313378 4.580679 5.118299 4.505988 23 O 4.314504 3.415112 3.077146 4.505690 5.118301 6 7 8 9 10 6 H 0.000000 7 H 2.488844 0.000000 8 H 2.516665 1.741661 0.000000 9 H 4.172857 2.905499 2.339282 0.000000 10 H 4.140515 2.312248 2.905665 1.741675 0.000000 11 H 2.489858 3.356451 4.251144 4.897728 4.136435 12 H 4.263288 4.136927 4.897680 4.250995 3.356100 13 C 3.656526 3.259343 3.285658 2.183597 2.159625 14 H 4.735691 4.140756 4.172534 2.516534 2.489016 15 C 3.469939 3.955861 3.368957 2.784369 3.477209 16 H 4.185753 4.912109 4.431022 3.739948 4.306281 17 C 2.179935 3.477194 2.784219 3.369766 3.956061 18 H 2.466260 4.306273 3.739998 4.431741 4.912041 19 C 4.322264 4.474288 3.394235 2.477152 3.833478 20 C 2.787587 3.833308 2.477011 3.395839 4.475114 21 O 3.915647 4.260996 2.781582 2.782863 4.261728 22 O 5.465969 5.313678 4.278075 2.802794 4.231845 23 O 2.952482 4.231838 2.803335 4.280003 5.314716 11 12 13 14 15 11 H 0.000000 12 H 2.528942 0.000000 13 C 3.410957 2.262153 0.000000 14 H 4.263306 2.489866 1.079822 0.000000 15 C 3.820889 3.272165 1.568560 2.179990 0.000000 16 H 4.129269 3.307897 2.188164 2.466135 1.079448 17 C 3.271967 3.820739 2.535122 3.470023 1.539064 18 H 3.307394 4.128655 3.318359 4.185530 2.209606 19 C 5.189066 4.593586 2.493387 2.788128 1.513706 20 C 4.593218 5.189126 3.486585 4.322844 2.416168 21 O 5.427384 5.427674 3.353250 3.916431 2.354938 22 O 6.159520 5.161575 3.077334 2.953099 2.445280 23 O 5.160994 6.159466 4.581181 5.466599 3.585639 16 17 18 19 20 16 H 0.000000 17 C 2.209576 0.000000 18 H 2.415163 1.079442 0.000000 19 C 2.146426 2.416088 3.189496 0.000000 20 C 3.189332 1.513669 2.146437 2.304273 0.000000 21 O 3.143568 2.354850 3.143677 1.385779 1.385761 22 O 2.794533 3.585568 4.313025 1.189484 3.422185 23 O 4.312817 2.445239 2.794459 3.422213 1.189488 21 22 23 21 O 0.000000 22 O 2.255843 0.000000 23 O 2.255866 4.468468 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): 1.2700104 0.9543592 0.7033307 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 841.8112760154 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.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) = -605.716500198 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= 1.10D-01 4.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-08 1.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.09D-11 6.93D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-13 5.29D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001854313 -0.000230128 0.003560701 2 6 0.001861245 0.000241369 0.003556156 3 6 -0.001420031 0.000555045 0.002429658 4 6 0.000113903 0.000252601 -0.000692842 5 6 0.000104218 -0.000258678 -0.000688863 6 1 -0.000204199 0.000027772 0.000294109 7 1 0.000323592 -0.000091643 0.000553591 8 1 0.000353967 0.000024647 -0.000000674 9 1 0.000353520 -0.000023079 -0.000000634 10 1 0.000322771 0.000092119 0.000554633 11 1 0.000219842 -0.000207549 -0.001223096 12 1 0.000218272 0.000205328 -0.001222580 13 6 -0.001435061 -0.000548519 0.002434801 14 1 -0.000206164 -0.000027217 0.000294270 15 6 0.001672507 0.000782872 -0.005773735 16 1 -0.000103579 0.000388779 -0.000396476 17 6 0.001676788 -0.000778041 -0.005776332 18 1 -0.000102985 -0.000388181 -0.000396525 19 6 0.001125024 0.000132835 -0.002985337 20 6 0.001124222 -0.000136675 -0.002984658 21 8 -0.005012413 -0.000005117 0.005548616 22 8 -0.001416707 0.000564198 0.001455817 23 8 -0.001423044 -0.000572739 0.001459401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005776332 RMS 0.001760593 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 = 0.000002348 at pt 33 Maximum DWI gradient std dev = 0.020029829 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27778 NET REACTION COORDINATE UP TO THIS POINT = 5.04577 # 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 1.014730 -0.778536 -1.398978 2 6 0 1.013837 0.777863 -1.399508 3 6 0 1.148212 1.291114 0.062366 4 6 0 2.380809 0.660618 0.674312 5 6 0 2.381307 -0.658585 0.674847 6 1 0 1.166908 2.370365 0.090391 7 1 0 1.850738 1.153767 -1.971819 8 1 0 0.113210 1.169113 -1.855058 9 1 0 0.114694 -1.171160 -1.854519 10 1 0 1.852253 -1.153875 -1.970751 11 1 0 3.172183 1.264966 1.070259 12 1 0 3.173148 -1.262005 1.071274 13 6 0 1.149234 -1.290539 0.063300 14 1 0 1.168790 -2.369751 0.092187 15 6 0 -0.068392 -0.767839 0.881177 16 1 0 -0.062638 -1.197754 1.871538 17 6 0 -0.068827 0.768129 0.880889 18 1 0 -0.062959 1.198464 1.871061 19 6 0 -1.337403 -1.151835 0.153655 20 6 0 -1.338141 1.151254 0.153511 21 8 0 -1.934954 -0.000505 -0.330567 22 8 0 -1.779224 -2.234216 -0.064315 23 8 0 -1.780595 2.233354 -0.064577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556399 0.000000 3 C 2.537084 1.555172 0.000000 4 C 2.869820 2.486582 1.513704 0.000000 5 C 2.486498 2.869897 2.386836 1.319203 0.000000 6 H 3.486682 2.186159 1.079776 2.176638 3.315251 7 H 2.181937 1.081317 2.156459 2.743388 3.251302 8 H 2.194102 1.082466 2.182345 3.434864 3.858130 9 H 1.082467 2.194125 3.287157 3.858196 3.434816 10 H 1.081318 2.181942 3.256871 3.250864 2.743065 11 H 3.863630 3.315943 2.261192 1.071580 2.117046 12 H 3.315819 3.863735 3.411258 2.117040 1.071580 13 C 1.555151 2.537011 2.581654 2.386866 1.513724 14 H 2.186155 3.486637 3.661044 3.315267 2.176644 15 C 2.524356 2.960057 2.527819 2.842863 2.460799 16 H 3.468823 3.970088 3.306619 3.295046 2.774101 17 C 2.960416 2.524375 1.557138 2.460681 2.842732 18 H 3.970276 3.468864 2.178738 2.773714 3.294540 19 C 2.842983 3.415316 3.486348 4.169073 3.787313 20 C 3.416183 2.843077 2.491952 3.787156 4.169125 21 O 3.232254 3.231697 3.365798 4.480254 4.480406 22 O 3.421477 4.319323 4.584090 5.121670 4.509877 23 O 4.320410 3.421892 3.079260 4.509628 5.121669 6 7 8 9 10 6 H 0.000000 7 H 2.490069 0.000000 8 H 2.517551 1.741515 0.000000 9 H 4.175192 2.903944 2.340273 0.000000 10 H 4.139839 2.307642 2.904122 1.741527 0.000000 11 H 2.490618 3.318557 4.233673 4.882344 4.103748 12 H 4.263947 4.104283 4.882313 4.233517 3.318189 13 C 3.661047 3.257061 3.286842 2.182328 2.156450 14 H 4.740116 4.140090 4.174874 2.517420 2.490219 15 C 3.464048 3.938936 3.357342 2.771321 3.459970 16 H 4.173216 4.895104 4.418201 3.730369 4.293241 17 C 2.172346 3.459970 2.771161 3.358122 3.939099 18 H 2.461038 4.293246 3.730397 4.418894 4.895003 19 C 4.322207 4.471878 3.394998 2.478251 3.832364 20 C 2.786663 3.832230 2.478122 3.396545 4.472663 21 O 3.926802 4.284568 2.808390 2.809613 4.285254 22 O 5.468618 5.319175 4.286107 2.814577 4.241374 23 O 2.954753 4.241422 2.815125 4.287975 5.320188 11 12 13 14 15 11 H 0.000000 12 H 2.526971 0.000000 13 C 3.411290 2.261207 0.000000 14 H 4.263962 2.490615 1.079775 0.000000 15 C 3.830062 3.284497 1.557161 2.172382 0.000000 16 H 4.143803 3.333896 2.178754 2.460910 1.079664 17 C 3.284335 3.829895 2.527892 3.464107 1.535968 18 H 3.333445 4.143182 3.306441 4.172979 2.201419 19 C 5.197832 4.604263 2.492141 2.787131 1.512326 20 C 4.603953 5.197869 3.486764 4.322723 2.413437 21 O 5.444868 5.445113 3.366235 3.927502 2.353971 22 O 6.168303 5.173079 3.079395 2.955274 2.443596 23 O 5.172586 6.168247 4.584547 5.469188 3.582353 16 17 18 19 20 16 H 0.000000 17 C 2.201390 0.000000 18 H 2.396218 1.079658 0.000000 19 C 2.139686 2.413383 3.177672 0.000000 20 C 3.177477 1.512290 2.139695 2.303089 0.000000 21 O 3.128616 2.353902 3.128746 1.384594 1.384581 22 O 2.787193 3.582309 4.298201 1.189228 3.421024 23 O 4.297955 2.443551 2.787107 3.421045 1.189230 21 22 23 21 O 0.000000 22 O 2.254907 0.000000 23 O 2.254928 4.467570 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): 1.2756428 0.9536543 0.7012776 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 842.3866224653 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000649 0.000001 -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) = -605.717397521 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= 1.10D-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= 1.03D-02 3.56D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.21D-11 7.06D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-13 5.50D-08. 5 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-15 3.50D-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 0.002034208 -0.000150568 0.001062541 2 6 0.002040025 0.000158273 0.001060219 3 6 0.000530405 0.000501439 0.000651703 4 6 0.000938444 0.000147239 -0.000398921 5 6 0.000932301 -0.000152237 -0.000396156 6 1 0.000030670 0.000032319 0.000089169 7 1 0.000211084 -0.000024836 0.000160770 8 1 0.000237835 -0.000013091 0.000004403 9 1 0.000237210 0.000014270 0.000004503 10 1 0.000210372 0.000024936 0.000161114 11 1 0.000013904 -0.000159166 -0.000423453 12 1 0.000013119 0.000157524 -0.000422927 13 6 0.000521716 -0.000497887 0.000654289 14 1 0.000029442 -0.000032021 0.000089121 15 6 -0.000013617 0.000189918 -0.002047784 16 1 -0.000127432 0.000120016 -0.000175689 17 6 -0.000010253 -0.000185655 -0.002051238 18 1 -0.000127162 -0.000119391 -0.000175945 19 6 -0.000639688 0.000026050 -0.001076094 20 6 -0.000639640 -0.000027883 -0.001077761 21 8 -0.004416451 -0.000003386 0.003557951 22 8 -0.000999247 -0.000019876 0.000373926 23 8 -0.001007245 0.000014013 0.000376259 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416451 RMS 0.000944040 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 = 0.000000151 at pt 18 Maximum DWI gradient std dev = 0.030697174 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 = 0.27218 NET REACTION COORDINATE UP TO THIS POINT = 5.31795 # 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 1.027384 -0.779078 -1.396150 2 6 0 1.026528 0.778445 -1.396690 3 6 0 1.151991 1.292718 0.064150 4 6 0 2.385598 0.660635 0.673112 5 6 0 2.386066 -0.658636 0.673659 6 1 0 1.170905 2.371921 0.093455 7 1 0 1.866432 1.153429 -1.965131 8 1 0 0.128077 1.168815 -1.857681 9 1 0 0.129510 -1.170784 -1.857132 10 1 0 1.867891 -1.153534 -1.964049 11 1 0 3.182549 1.264150 1.058201 12 1 0 3.183454 -1.261259 1.059239 13 6 0 1.152966 -1.292127 0.065094 14 1 0 1.172705 -2.371291 0.095244 15 6 0 -0.068575 -0.767365 0.871522 16 1 0 -0.068216 -1.193114 1.863953 17 6 0 -0.068996 0.767681 0.871213 18 1 0 -0.068529 1.193870 1.863451 19 6 0 -1.342238 -1.151853 0.150336 20 6 0 -1.342977 1.151264 0.150177 21 8 0 -1.954777 -0.000518 -0.314648 22 8 0 -1.783910 -2.234893 -0.064306 23 8 0 -1.785323 2.234009 -0.064562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557524 0.000000 3 C 2.537783 1.553793 0.000000 4 C 2.863453 2.478918 1.513985 0.000000 5 C 2.478837 2.863545 2.387933 1.319270 0.000000 6 H 3.488312 2.186445 1.079766 2.177150 3.316252 7 H 2.182275 1.081285 2.155877 2.733625 3.242963 8 H 2.194550 1.082643 2.181098 3.429222 3.853021 9 H 1.082643 2.194571 3.287192 3.853072 3.429175 10 H 1.081285 2.182277 3.257339 3.242507 2.733301 11 H 3.852708 3.303154 2.261000 1.071287 2.116451 12 H 3.303040 3.852832 3.411722 2.116446 1.071287 13 C 1.553777 2.537729 2.584846 2.387959 1.514001 14 H 2.186440 3.488277 3.664200 3.316265 2.177154 15 C 2.518650 2.955260 2.526969 2.846316 2.465002 16 H 3.464107 3.964506 3.302660 3.297831 2.779563 17 C 2.955579 2.518665 1.554936 2.464900 2.846179 18 H 3.964662 3.464137 2.176448 2.779206 3.297335 19 C 2.854065 3.424966 3.493499 4.177938 3.797023 20 C 3.425779 2.854180 2.500455 3.796900 4.177981 21 O 3.266357 3.265850 3.386437 4.500183 4.500309 22 O 3.434615 4.330590 4.591302 5.129587 4.518615 23 O 4.331645 3.435075 3.087137 4.518435 5.129606 6 7 8 9 10 6 H 0.000000 7 H 2.491235 0.000000 8 H 2.518311 1.741741 0.000000 9 H 4.176129 2.903537 2.339599 0.000000 10 H 4.141008 2.306964 2.903717 1.741751 0.000000 11 H 2.490904 3.299236 4.223892 4.873307 4.087484 12 H 4.264164 4.088041 4.873296 4.223740 3.298876 13 C 3.664202 3.257544 3.286898 2.181087 2.155864 14 H 4.743213 4.141263 4.175825 2.518183 2.491366 15 C 3.463642 3.934501 3.352016 2.765418 3.455356 16 H 4.168880 4.889889 4.412234 3.726402 4.289951 17 C 2.171601 3.455362 2.765251 3.352748 3.934630 18 H 2.461074 4.289958 3.726406 4.412884 4.889763 19 C 4.328523 4.481639 3.402860 2.489243 3.843898 20 C 2.795143 3.843805 2.489137 3.404323 4.482379 21 O 3.945238 4.319412 2.843689 2.844825 4.320041 22 O 5.475267 5.330934 4.296174 2.829793 4.256055 23 O 2.963659 4.256187 2.830374 4.297966 5.331930 11 12 13 14 15 11 H 0.000000 12 H 2.525410 0.000000 13 C 3.411748 2.261009 0.000000 14 H 4.264176 2.490898 1.079766 0.000000 15 C 3.838191 3.294672 1.554948 2.171626 0.000000 16 H 4.153897 3.350458 2.176461 2.460959 1.079900 17 C 3.294539 3.838018 2.527020 3.463682 1.535046 18 H 3.350056 4.153289 3.302472 4.168644 2.197809 19 C 5.209126 4.617355 2.500597 2.795532 1.513327 20 C 4.617102 5.209150 3.493870 4.328980 2.413623 21 O 5.465914 5.466118 3.386816 3.945848 2.356440 22 O 6.178110 5.185077 3.087198 2.964057 2.443723 23 O 5.184687 6.178073 4.591731 5.475789 3.582140 16 17 18 19 20 16 H 0.000000 17 C 2.197783 0.000000 18 H 2.386984 1.079894 0.000000 19 C 2.135725 2.413591 3.171673 0.000000 20 C 3.171459 1.513293 2.135729 2.303117 0.000000 21 O 3.118927 2.356388 3.119071 1.384553 1.384544 22 O 2.783360 3.582119 4.291292 1.189168 3.421473 23 O 4.291015 2.443681 2.783254 3.421487 1.189168 21 22 23 21 O 0.000000 22 O 2.254838 0.000000 23 O 2.254855 4.468902 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): 1.2779361 0.9486878 0.6975452 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 841.6893486406 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000779 0.000001 -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) = -605.717889349 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= 1.10D-01 4.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-08 1.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.40D-11 7.20D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-13 5.75D-08. 5 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001573627 -0.000050835 0.000007733 2 6 0.001578202 0.000055090 0.000006861 3 6 0.000506947 0.000099289 -0.000006476 4 6 0.000558811 0.000020211 0.000084431 5 6 0.000555763 -0.000024302 0.000084997 6 1 0.000045392 0.000005944 0.000008702 7 1 0.000157618 0.000000305 0.000050651 8 1 0.000169122 -0.000008602 -0.000041761 9 1 0.000168471 0.000009371 -0.000041634 10 1 0.000157003 -0.000000351 0.000050630 11 1 0.000032855 -0.000025609 -0.000065398 12 1 0.000032484 0.000024759 -0.000065225 13 6 0.000501760 -0.000097863 -0.000005854 14 1 0.000044596 -0.000005858 0.000008575 15 6 -0.000022260 0.000031629 -0.001001351 16 1 -0.000031589 0.000038314 -0.000083256 17 6 -0.000021001 -0.000028490 -0.001003795 18 1 -0.000031573 -0.000037816 -0.000083505 19 6 -0.000738280 -0.000024070 -0.000217612 20 6 -0.000738911 0.000023650 -0.000219652 21 8 -0.003000589 -0.000001880 0.002901153 22 8 -0.000745498 -0.000106027 -0.000184416 23 8 -0.000752947 0.000103143 -0.000183797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000589 RMS 0.000638399 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 = 0.012990589 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 = 0.27612 NET REACTION COORDINATE UP TO THIS POINT = 5.59407 # 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 1.040718 -0.779307 -1.397541 2 6 0 1.039902 0.778706 -1.398085 3 6 0 1.156089 1.293201 0.062871 4 6 0 2.388749 0.660636 0.675014 5 6 0 2.389197 -0.658673 0.675559 6 1 0 1.175429 2.372392 0.092622 7 1 0 1.882843 1.153764 -1.962012 8 1 0 0.143502 1.168707 -1.863796 9 1 0 0.144871 -1.170598 -1.863231 10 1 0 1.884232 -1.153875 -1.960937 11 1 0 3.186355 1.264084 1.058715 12 1 0 3.187219 -1.261258 1.059752 13 6 0 1.157024 -1.292601 0.063816 14 1 0 1.177150 -2.371754 0.094399 15 6 0 -0.068265 -0.767331 0.863314 16 1 0 -0.069121 -1.190193 1.857231 17 6 0 -0.068679 0.767674 0.862987 18 1 0 -0.069439 1.190995 1.856703 19 6 0 -1.347681 -1.152261 0.149890 20 6 0 -1.348426 1.151671 0.149714 21 8 0 -1.974104 -0.000529 -0.295083 22 8 0 -1.788271 -2.235496 -0.066372 23 8 0 -1.789734 2.234597 -0.066628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558013 0.000000 3 C 2.537991 1.553253 0.000000 4 C 2.861137 2.476099 1.514698 0.000000 5 C 2.476023 2.861233 2.388672 1.319309 0.000000 6 H 3.488831 2.186415 1.079775 2.177484 3.316686 7 H 2.182788 1.081310 2.155867 2.730022 3.240077 8 H 2.194801 1.082830 2.180109 3.427072 3.851076 9 H 1.082828 2.194818 3.286751 3.851115 3.427027 10 H 1.081310 2.182789 3.257940 3.239633 2.729712 11 H 3.848688 3.298290 2.261534 1.071239 2.116428 12 H 3.298186 3.848816 3.412407 2.116424 1.071239 13 C 1.553242 2.537949 2.585802 2.388691 1.514709 14 H 2.186410 3.488803 3.665151 3.316696 2.177487 15 C 2.518224 2.955028 2.526964 2.848064 2.467018 16 H 3.463251 3.962773 3.299713 3.296108 2.778882 17 C 2.955317 2.518237 1.554484 2.466930 2.847937 18 H 3.962908 3.463273 2.174902 2.778554 3.295643 19 C 2.870207 3.438809 3.500959 4.186079 3.805812 20 C 3.439576 2.870347 2.510013 3.805724 4.186129 21 O 3.303189 3.302734 3.405873 4.518043 4.518151 22 O 3.449011 4.342515 4.597571 5.136607 4.526375 23 O 4.343548 3.449527 3.095298 4.526269 5.136664 6 7 8 9 10 6 H 0.000000 7 H 2.491387 0.000000 8 H 2.518194 1.742176 0.000000 9 H 4.176145 2.903956 2.339306 0.000000 10 H 4.141747 2.307640 2.904129 1.742183 0.000000 11 H 2.491086 3.291824 4.220085 4.869915 4.081709 12 H 4.264511 4.082252 4.869915 4.219944 3.291484 13 C 3.665153 3.258142 3.286480 2.180102 2.155852 14 H 4.744147 4.141993 4.175862 2.518072 2.491505 15 C 3.463900 3.934450 3.351152 2.764434 3.455149 16 H 4.165904 4.887833 4.410857 3.726662 4.288976 17 C 2.171724 3.455158 2.764271 3.351830 3.934560 18 H 2.461174 4.288982 3.726654 4.411457 4.887701 19 C 4.335036 4.496016 3.415472 2.506133 3.860162 20 C 2.804151 3.860115 2.506065 3.416843 4.496717 21 O 3.962402 4.357417 2.883093 2.884130 4.357985 22 O 5.481006 5.343932 4.307096 2.846006 4.271599 23 O 2.972631 4.271826 2.846635 4.308809 5.344921 11 12 13 14 15 11 H 0.000000 12 H 2.525343 0.000000 13 C 3.412426 2.261540 0.000000 14 H 4.264520 2.491081 1.079774 0.000000 15 C 3.841535 3.298595 1.554490 2.171742 0.000000 16 H 4.154423 3.353322 2.174915 2.461068 1.080131 17 C 3.298482 3.841374 2.527005 3.463932 1.535005 18 H 3.352958 4.153853 3.299531 4.165679 2.195874 19 C 5.217487 4.626559 2.510109 2.804463 1.514611 20 C 4.626355 5.217515 3.501303 4.335449 2.414664 21 O 5.482915 5.483090 3.406203 3.962929 2.358409 22 O 6.185450 5.193534 3.095281 2.972901 2.445045 23 O 5.193241 6.185450 4.597992 5.481497 3.583270 16 17 18 19 20 16 H 0.000000 17 C 2.195851 0.000000 18 H 2.381187 1.080126 0.000000 19 C 2.133346 2.414643 3.168274 0.000000 20 C 3.168053 1.514584 2.133346 2.303932 0.000000 21 O 3.110742 2.358370 3.110894 1.384519 1.384515 22 O 2.783592 3.583257 4.288757 1.189238 3.422434 23 O 4.288464 2.445011 2.783473 3.422441 1.189238 21 22 23 21 O 0.000000 22 O 2.254311 0.000000 23 O 2.254323 4.470093 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): 1.2785920 0.9431753 0.6941044 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 840.7543705460 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000776 0.000001 -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) = -605.718229532 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= 1.10D-01 4.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-08 1.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.61D-11 7.42D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-13 6.02D-08. 5 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080017 -0.000019747 -0.000218017 2 6 0.001083365 0.000022195 -0.000218220 3 6 0.000326247 0.000027740 -0.000198496 4 6 0.000156387 -0.000000517 0.000248221 5 6 0.000154950 -0.000002491 0.000247737 6 1 0.000029753 0.000001706 -0.000013899 7 1 0.000105657 0.000000482 0.000022533 8 1 0.000122360 -0.000006142 -0.000046853 9 1 0.000121764 0.000006634 -0.000046762 10 1 0.000105198 -0.000000579 0.000022366 11 1 0.000007354 0.000000094 0.000031533 12 1 0.000007121 -0.000000524 0.000031467 13 6 0.000323220 -0.000027170 -0.000198706 14 1 0.000029246 -0.000001687 -0.000014033 15 6 0.000033872 0.000014881 -0.000677015 16 1 0.000000379 0.000018852 -0.000050914 17 6 0.000034247 -0.000012780 -0.000678444 18 1 0.000000324 -0.000018520 -0.000051052 19 6 -0.000493738 -0.000012766 -0.000008589 20 6 -0.000494525 0.000012721 -0.000010090 21 8 -0.001942534 -0.000001087 0.002426845 22 8 -0.000392644 -0.000041839 -0.000299556 23 8 -0.000398022 0.000040542 -0.000300054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426845 RMS 0.000458976 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 = 0.009821225 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 = 0.27914 NET REACTION COORDINATE UP TO THIS POINT = 5.87322 # 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 1.053223 -0.779409 -1.400596 2 6 0 1.052447 0.778836 -1.401139 3 6 0 1.159601 1.293489 0.060089 4 6 0 2.389703 0.660637 0.678551 5 6 0 2.390135 -0.658709 0.679088 6 1 0 1.179291 2.372679 0.089940 7 1 0 1.898406 1.154121 -1.960441 8 1 0 0.158157 1.168766 -1.871330 9 1 0 0.159458 -1.170580 -1.870747 10 1 0 1.899721 -1.154242 -1.959386 11 1 0 3.185791 1.264056 1.065481 12 1 0 3.186625 -1.261287 1.066502 13 6 0 1.160504 -1.292885 0.061028 14 1 0 1.180945 -2.372037 0.091699 15 6 0 -0.067504 -0.767381 0.855476 16 1 0 -0.067817 -1.187702 1.850710 17 6 0 -0.067914 0.767747 0.855134 18 1 0 -0.068146 1.188544 1.850162 19 6 0 -1.352444 -1.152667 0.150607 20 6 0 -1.353197 1.152077 0.150413 21 8 0 -1.992484 -0.000539 -0.273052 22 8 0 -1.790971 -2.235987 -0.069768 23 8 0 -1.792478 2.235077 -0.070032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558245 0.000000 3 C 2.538074 1.552912 0.000000 4 C 2.860553 2.475346 1.515304 0.000000 5 C 2.475275 2.860645 2.389237 1.319347 0.000000 6 H 3.489018 2.186262 1.079782 2.177762 3.317010 7 H 2.183186 1.081344 2.155875 2.729319 3.239640 8 H 2.195021 1.082995 2.179180 3.426351 3.850457 9 H 1.082993 2.195037 3.286343 3.850490 3.426309 10 H 1.081344 2.183186 3.258442 3.239225 2.729030 11 H 3.847744 3.297091 2.262107 1.071254 2.116458 12 H 3.296996 3.847866 3.413001 2.116456 1.071255 13 C 1.552904 2.538037 2.586374 2.389249 1.515312 14 H 2.186257 3.488993 3.665724 3.317017 2.177764 15 C 2.519134 2.955907 2.526977 2.847526 2.466356 16 H 3.463297 3.961917 3.296845 3.290853 2.773817 17 C 2.956173 2.519147 1.554122 2.466280 2.847416 18 H 3.962036 3.463314 2.173186 2.773514 3.290427 19 C 2.886656 3.452842 3.507455 4.191713 3.811848 20 C 3.453567 2.886823 2.518394 3.811790 4.191776 21 O 3.339809 3.339403 3.423614 4.532799 4.532892 22 O 3.461526 4.352785 4.602167 5.140861 4.531031 23 O 4.353796 3.462092 3.101337 4.530991 5.140957 6 7 8 9 10 6 H 0.000000 7 H 2.491199 0.000000 8 H 2.517678 1.742591 0.000000 9 H 4.176008 2.904518 2.339347 0.000000 10 H 4.142213 2.308364 2.904680 1.742596 0.000000 11 H 2.491339 3.290236 4.219065 4.869044 4.080682 12 H 4.264830 4.081188 4.869049 4.218934 3.289921 13 C 3.665726 3.258631 3.286096 2.179176 2.155861 14 H 4.744717 4.142442 4.175747 2.517564 2.491308 15 C 3.464176 3.935272 3.351874 2.765208 3.455877 16 H 4.163160 4.886210 4.411075 3.728430 4.288258 17 C 2.171831 3.455889 2.765055 3.352497 3.935372 18 H 2.461027 4.288264 3.728418 4.411625 4.886083 19 C 4.340671 4.510634 3.429168 2.524290 3.876681 20 C 2.811943 3.876678 2.524265 3.430444 4.511301 21 O 3.977950 4.395401 2.923529 2.924462 4.395909 22 O 5.485232 5.355277 4.317067 2.860557 4.285095 23 O 2.979251 4.285410 2.861236 4.318695 5.356256 11 12 13 14 15 11 H 0.000000 12 H 2.525344 0.000000 13 C 3.413014 2.262111 0.000000 14 H 4.264837 2.491337 1.079781 0.000000 15 C 3.841193 3.298156 1.554125 2.171843 0.000000 16 H 4.148936 3.348401 2.173200 2.460930 1.080352 17 C 3.298055 3.841052 2.527018 3.464206 1.535128 18 H 3.348064 4.148414 3.296676 4.162951 2.194321 19 C 5.222368 4.631826 2.518450 2.812186 1.515373 20 C 4.631663 5.222407 3.507780 4.341048 2.415459 21 O 5.495945 5.496096 3.423901 3.978404 2.359486 22 O 6.189286 5.197847 3.101250 2.979407 2.446062 23 O 5.197638 6.189325 4.602586 5.485700 3.584251 16 17 18 19 20 16 H 0.000000 17 C 2.194300 0.000000 18 H 2.376246 1.080347 0.000000 19 C 2.131160 2.415443 3.165308 0.000000 20 C 3.165087 1.515353 2.131157 2.304744 0.000000 21 O 3.102268 2.359457 3.102424 1.384391 1.384390 22 O 2.785031 3.584241 4.287385 1.189308 3.423318 23 O 4.287088 2.446040 2.784905 3.423320 1.189308 21 22 23 21 O 0.000000 22 O 2.253699 0.000000 23 O 2.253708 4.471065 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): 1.2785960 0.9384717 0.6913452 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 839.9330463332 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000687 0.000001 -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) = -605.718471524 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= 1.10D-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= 1.10D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-08 1.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.81D-11 7.78D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-13 6.28D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000677697 -0.000011497 -0.000197748 2 6 0.000679958 0.000013207 -0.000197699 3 6 0.000189741 0.000013718 -0.000182243 4 6 0.000010406 0.000003279 0.000219586 5 6 0.000009712 -0.000005144 0.000218952 6 1 0.000017036 0.000001028 -0.000014256 7 1 0.000063991 -0.000000794 0.000013608 8 1 0.000082911 -0.000005546 -0.000034197 9 1 0.000082426 0.000005866 -0.000034158 10 1 0.000063707 0.000000713 0.000013402 11 1 -0.000012436 -0.000001559 0.000036800 12 1 -0.000012554 0.000001302 0.000036700 13 6 0.000188015 -0.000013400 -0.000182712 14 1 0.000016740 -0.000001021 -0.000014387 15 6 0.000024913 0.000016977 -0.000448642 16 1 0.000003360 0.000011599 -0.000034010 17 6 0.000024995 -0.000015859 -0.000449428 18 1 0.000003295 -0.000011410 -0.000034065 19 6 -0.000325661 -0.000004075 0.000021645 20 6 -0.000326181 0.000003917 0.000020598 21 8 -0.001224293 -0.000000672 0.001854925 22 8 -0.000117380 -0.000008565 -0.000305815 23 8 -0.000120399 0.000007934 -0.000306856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854925 RMS 0.000319424 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 47 Maximum DWI gradient std dev = 0.014455878 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 = 0.28007 NET REACTION COORDINATE UP TO THIS POINT = 6.15329 # 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 1.064384 -0.779468 -1.403915 2 6 0 1.063648 0.778926 -1.404454 3 6 0 1.162442 1.293738 0.057040 4 6 0 2.389541 0.660641 0.682391 5 6 0 2.389963 -0.658743 0.682914 6 1 0 1.182382 2.372927 0.086877 7 1 0 1.912456 1.154426 -1.959343 8 1 0 0.171440 1.168945 -1.878817 9 1 0 0.172669 -1.170677 -1.878217 10 1 0 1.913695 -1.154548 -1.958318 11 1 0 3.183498 1.264003 1.073801 12 1 0 3.184310 -1.261284 1.074797 13 6 0 1.163318 -1.293128 0.057967 14 1 0 1.183980 -2.372280 0.088608 15 6 0 -0.066727 -0.767409 0.848292 16 1 0 -0.065995 -1.185421 1.844727 17 6 0 -0.067137 0.767793 0.847939 18 1 0 -0.066341 1.186293 1.844163 19 6 0 -1.356629 -1.153006 0.151822 20 6 0 -1.357388 1.152414 0.151608 21 8 0 -2.010385 -0.000549 -0.249197 22 8 0 -1.791709 -2.236483 -0.074839 23 8 0 -1.793248 2.235563 -0.075124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558394 0.000000 3 C 2.538146 1.552661 0.000000 4 C 2.860530 2.475259 1.515799 0.000000 5 C 2.475195 2.860614 2.389709 1.319385 0.000000 6 H 3.489123 2.186094 1.079786 2.178025 3.317308 7 H 2.183499 1.081377 2.155860 2.729504 3.239925 8 H 2.195266 1.083129 2.178348 3.426095 3.850292 9 H 1.083126 2.195279 3.286063 3.850320 3.426056 10 H 1.081377 2.183499 3.258858 3.239551 2.729242 11 H 3.847791 3.297092 2.262599 1.071268 2.116470 12 H 3.297006 3.847902 3.413490 2.116468 1.071268 13 C 1.552654 2.538113 2.586866 2.389716 1.515803 14 H 2.186088 3.489100 3.666217 3.317313 2.178027 15 C 2.520317 2.956986 2.526907 2.846068 2.464646 16 H 3.463557 3.961304 3.294102 3.284604 2.767476 17 C 2.957228 2.520332 1.553706 2.464580 2.845975 18 H 3.961410 3.463573 2.171465 2.767197 3.284218 19 C 2.901923 3.465847 3.513012 4.195785 3.816190 20 C 3.466526 2.902109 2.525561 3.816157 4.195857 21 O 3.375544 3.375186 3.440318 4.545809 4.545890 22 O 3.470822 4.360462 4.605090 5.142915 4.533192 23 O 4.361439 3.471420 3.104932 4.533203 5.143042 6 7 8 9 10 6 H 0.000000 7 H 2.490937 0.000000 8 H 2.517048 1.742937 0.000000 9 H 4.175913 2.905089 2.339623 0.000000 10 H 4.142551 2.308975 2.905235 1.742942 0.000000 11 H 2.491625 3.290519 4.218943 4.869001 4.081120 12 H 4.265113 4.081577 4.869007 4.218825 3.290235 13 C 3.666218 3.259028 3.285842 2.178345 2.155847 14 H 4.745208 4.142757 4.175676 2.516943 2.491036 15 C 3.464352 3.936169 3.353105 2.766548 3.456734 16 H 4.160567 4.884680 4.411824 3.730615 4.287572 17 C 2.171858 3.456747 2.766412 3.353669 3.936263 18 H 2.460785 4.287577 3.730606 4.412318 4.884562 19 C 4.345457 4.524177 3.442375 2.541678 3.892006 20 C 2.818559 3.892043 2.541695 3.443548 4.524804 21 O 3.992505 4.432522 2.963737 2.964563 4.432969 22 O 5.487990 5.363810 4.324954 2.871740 4.295124 23 O 2.983201 4.295507 2.872452 4.326482 5.364764 11 12 13 14 15 11 H 0.000000 12 H 2.525287 0.000000 13 C 3.413497 2.262602 0.000000 14 H 4.265118 2.491626 1.079785 0.000000 15 C 3.839460 3.296128 1.553707 2.171865 0.000000 16 H 4.141643 3.341112 2.171479 2.460696 1.080563 17 C 3.296038 3.839339 2.526948 3.464381 1.535202 18 H 3.340801 4.141170 3.293947 4.160375 2.192878 19 C 5.225393 4.635055 2.525584 2.818745 1.515784 20 C 4.634926 5.225442 3.513318 4.345802 2.415967 21 O 5.506890 5.507020 3.440567 3.992893 2.360162 22 O 6.190756 5.199369 3.104793 2.983267 2.446612 23 O 5.199226 6.190827 4.605503 5.488434 3.584887 16 17 18 19 20 16 H 0.000000 17 C 2.192859 0.000000 18 H 2.371714 1.080559 0.000000 19 C 2.129017 2.415954 3.162464 0.000000 20 C 3.162249 1.515770 2.129013 2.305420 0.000000 21 O 3.093395 2.360142 3.093551 1.384330 1.384332 22 O 2.787033 3.584877 4.286591 1.189367 3.424112 23 O 4.286299 2.446600 2.786905 3.424111 1.189366 21 22 23 21 O 0.000000 22 O 2.253358 0.000000 23 O 2.253364 4.472047 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): 1.2783728 0.9346067 0.6891179 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 839.2422127487 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000590 0.000001 -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) = -605.718630319 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= 1.10D-01 4.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-02 3.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.99D-11 8.11D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.91D-13 6.51D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.68D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000353013 -0.000008304 -0.000113835 2 6 0.000354363 0.000009676 -0.000113668 3 6 0.000092971 0.000006470 -0.000105553 4 6 -0.000015653 0.000005549 0.000126372 5 6 -0.000015950 -0.000006510 0.000125840 6 1 0.000008220 0.000000546 -0.000008153 7 1 0.000031012 -0.000001546 0.000010197 8 1 0.000048906 -0.000005318 -0.000017601 9 1 0.000048549 0.000005518 -0.000017616 10 1 0.000030880 0.000001504 0.000009996 11 1 -0.000014534 -0.000003420 0.000019495 12 1 -0.000014573 0.000003263 0.000019415 13 6 0.000092119 -0.000006219 -0.000106105 14 1 0.000008082 -0.000000536 -0.000008279 15 6 0.000000590 0.000019172 -0.000244882 16 1 -0.000000274 0.000006532 -0.000019345 17 6 0.000000570 -0.000018830 -0.000245230 18 1 -0.000000334 -0.000006455 -0.000019348 19 6 -0.000213926 -0.000006529 0.000007446 20 6 -0.000214144 0.000006207 0.000006707 21 8 -0.000638648 -0.000000352 0.001248839 22 8 0.000029888 0.000038601 -0.000276676 23 8 0.000028873 -0.000039020 -0.000278019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248839 RMS 0.000197695 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 = 0.024225556 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 = 0.28010 NET REACTION COORDINATE UP TO THIS POINT = 6.43338 # 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 1.073382 -0.779506 -1.406648 2 6 0 1.072687 0.779015 -1.407174 3 6 0 1.164527 1.293958 0.054538 4 6 0 2.389046 0.660644 0.685669 5 6 0 2.389460 -0.658774 0.686171 6 1 0 1.184634 2.373144 0.084319 7 1 0 1.923918 1.154659 -1.958291 8 1 0 0.182333 1.169260 -1.885030 9 1 0 0.183485 -1.170884 -1.884421 10 1 0 1.925075 -1.154763 -1.957315 11 1 0 3.181156 1.263940 1.080915 12 1 0 3.181952 -1.261269 1.081870 13 6 0 1.165381 -1.293339 0.055437 14 1 0 1.186190 -2.372489 0.085995 15 6 0 -0.066118 -0.767427 0.842478 16 1 0 -0.064345 -1.183419 1.839974 17 6 0 -0.066530 0.767816 0.842119 18 1 0 -0.064720 1.184302 1.839404 19 6 0 -1.360195 -1.153253 0.153378 20 6 0 -1.360954 1.152652 0.153137 21 8 0 -2.027728 -0.000561 -0.223584 22 8 0 -1.790261 -2.236808 -0.082591 23 8 0 -1.791808 2.235874 -0.082923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558521 0.000000 3 C 2.538233 1.552482 0.000000 4 C 2.860559 2.475238 1.516199 0.000000 5 C 2.475183 2.860632 2.390101 1.319418 0.000000 6 H 3.489206 2.185939 1.079784 2.178275 3.317582 7 H 2.183739 1.081403 2.155820 2.729637 3.240130 8 H 2.195565 1.083221 2.177654 3.425896 3.850219 9 H 1.083218 2.195575 3.285947 3.850242 3.425861 10 H 1.081403 2.183739 3.259175 3.239805 2.729410 11 H 3.847902 3.297177 2.262995 1.071271 2.116467 12 H 3.297103 3.847999 3.413883 2.116465 1.071271 13 C 1.552476 2.538203 2.587297 2.390105 1.516201 14 H 2.185934 3.489186 3.666646 3.317586 2.178277 15 C 2.521344 2.957920 2.526785 2.844610 2.462945 16 H 3.463831 3.960803 3.291702 3.279042 2.761825 17 C 2.958134 2.521361 1.553258 2.462888 2.844532 18 H 3.960894 3.463845 2.169982 2.761574 3.278700 19 C 2.914733 3.476765 3.517503 4.198853 3.819462 20 C 3.477378 2.914925 2.531352 3.819446 4.198928 21 O 3.409293 3.408988 3.455954 4.557612 4.557680 22 O 3.475242 4.364193 4.606070 5.143157 4.533349 23 O 4.365098 3.475832 3.105803 4.533390 5.143296 6 7 8 9 10 6 H 0.000000 7 H 2.490683 0.000000 8 H 2.516402 1.743186 0.000000 9 H 4.175927 2.905635 2.340144 0.000000 10 H 4.142782 2.309422 2.905762 1.743190 0.000000 11 H 2.491914 3.290799 4.218854 4.869047 4.081507 12 H 4.265365 4.081903 4.869053 4.218751 3.290552 13 C 3.666647 3.259321 3.285756 2.177651 2.155809 14 H 4.745634 4.142961 4.175722 2.516309 2.490769 15 C 3.464443 3.936872 3.354368 2.767862 3.457416 16 H 4.158294 4.883300 4.412664 3.732653 4.286960 17 C 2.171808 3.457431 2.767748 3.354860 3.936957 18 H 2.460601 4.286963 3.732650 4.413092 4.883195 19 C 4.349299 4.535527 3.453776 2.556538 3.904873 20 C 2.823891 3.904936 2.556587 3.454816 4.536096 21 O 4.006064 4.467578 3.002209 3.002915 4.467959 22 O 5.489036 5.368000 4.329112 2.877231 4.299900 23 O 2.984296 4.300308 2.877931 4.330494 5.368890 11 12 13 14 15 11 H 0.000000 12 H 2.525208 0.000000 13 C 3.413887 2.262996 0.000000 14 H 4.265369 2.491916 1.079783 0.000000 15 C 3.837719 3.294108 1.553257 2.171812 0.000000 16 H 4.135095 3.334551 2.169996 2.460522 1.080764 17 C 3.294029 3.837617 2.526823 3.464469 1.535243 18 H 3.334271 4.134677 3.291564 4.158123 2.191600 19 C 5.227525 4.637334 2.531354 2.824031 1.516033 20 C 4.637232 5.227577 3.517782 4.349606 2.416298 21 O 5.516625 5.516735 3.456165 4.006388 2.360611 22 O 6.190636 5.199091 3.105641 2.984307 2.446938 23 O 5.198995 6.190722 4.606458 5.489446 3.585274 16 17 18 19 20 16 H 0.000000 17 C 2.191583 0.000000 18 H 2.367721 1.080760 0.000000 19 C 2.127144 2.416286 3.159922 0.000000 20 C 3.159722 1.516024 2.127139 2.305905 0.000000 21 O 3.084201 2.360598 3.084351 1.384341 1.384344 22 O 2.790103 3.585262 4.286672 1.189424 3.424663 23 O 4.286400 2.446933 2.789978 3.424662 1.189424 21 22 23 21 O 0.000000 22 O 2.253235 0.000000 23 O 2.253239 4.472683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782204 0.9316405 0.6874161 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 838.7004029926 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000470 0.000001 -0.000134 Rot= 1.000000 -0.000001 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) = -605.718714916 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= 1.10D-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= 1.14D-02 3.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-08 1.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.14D-11 8.39D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.97D-13 6.70D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-15 3.78D-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 0.000105109 -0.000005587 -0.000036144 2 6 0.000105771 0.000006744 -0.000035909 3 6 0.000026578 0.000001725 -0.000033956 4 6 -0.000009407 0.000004075 0.000039658 5 6 -0.000009486 -0.000004491 0.000039232 6 1 0.000002465 0.000000144 -0.000002166 7 1 0.000006946 -0.000001631 0.000006844 8 1 0.000020230 -0.000005053 -0.000003330 9 1 0.000019991 0.000005165 -0.000003399 10 1 0.000006935 0.000001618 0.000006660 11 1 -0.000007830 -0.000002492 0.000004170 12 1 -0.000007815 0.000002393 0.000004116 13 6 0.000026286 -0.000001509 -0.000034535 14 1 0.000002428 -0.000000131 -0.000002282 15 6 -0.000016586 0.000018412 -0.000083226 16 1 -0.000003877 0.000002490 -0.000007458 17 6 -0.000016630 -0.000018520 -0.000083285 18 1 -0.000003931 -0.000002487 -0.000007431 19 6 -0.000137771 -0.000030303 -0.000023416 20 6 -0.000137919 0.000030091 -0.000024022 21 8 -0.000131459 0.000000043 0.000621840 22 8 0.000079805 0.000112139 -0.000170258 23 8 0.000080168 -0.000112837 -0.000171703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621840 RMS 0.000092469 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 = 0.000000058 at pt 127 Maximum DWI gradient std dev = 0.055309900 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 = 0.27942 NET REACTION COORDINATE UP TO THIS POINT = 6.71280 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005291 -0.779965 -1.447809 2 6 0 1.004294 0.779152 -1.448260 3 6 0 1.452686 1.368036 -0.123006 4 6 0 2.358463 0.704920 0.645840 5 6 0 2.359051 -0.702849 0.646425 6 1 0 1.311783 2.426089 -0.004111 7 1 0 1.726818 1.122099 -2.181364 8 1 0 0.050395 1.177268 -1.757638 9 1 0 0.051960 -1.179485 -1.757210 10 1 0 1.728339 -1.122486 -2.180596 11 1 0 2.903851 1.226943 1.408785 12 1 0 2.904748 -1.223797 1.409885 13 6 0 1.454065 -1.367446 -0.122074 14 1 0 1.314159 -2.425539 -0.002369 15 6 0 -0.337662 -0.680501 1.148296 16 1 0 -0.001688 -1.322237 1.926112 17 6 0 -0.338004 0.680650 1.148145 18 1 0 -0.002400 1.322717 1.925848 19 6 0 -1.375980 -1.144171 0.198884 20 6 0 -1.376653 1.143655 0.198740 21 8 0 -1.904843 -0.000429 -0.400317 22 8 0 -1.752397 -2.239425 -0.078512 23 8 0 -1.753754 2.238643 -0.078850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559118 0.000000 3 C 2.563041 1.517939 0.000000 4 C 2.901608 2.494903 1.360617 0.000000 5 C 2.494881 2.901621 2.387905 1.407770 0.000000 6 H 3.529446 2.211904 1.073995 2.116695 3.363068 7 H 2.162534 1.084940 2.091046 2.926789 3.424405 8 H 2.199678 1.078951 2.162137 3.365561 3.826782 9 H 1.078974 2.199693 3.335045 3.826956 3.365608 10 H 1.084940 2.162587 3.242277 3.424209 2.926763 11 H 3.973957 3.459991 2.114750 1.073331 2.145249 12 H 3.459962 3.973981 3.343028 2.145260 1.073332 13 C 1.517928 2.562996 2.735483 2.387956 1.360618 14 H 2.211924 3.529399 3.798020 3.363112 2.116694 15 C 2.924582 3.267038 3.003008 3.072612 2.743107 16 H 3.562501 4.100515 3.681258 3.364339 2.755781 17 C 3.267540 2.924515 2.301064 2.742962 3.072443 18 H 4.101009 3.562794 2.513390 2.755680 3.363970 19 C 2.917995 3.475336 3.796860 4.191059 3.787547 20 C 3.476363 2.917942 2.856401 3.787279 4.191120 21 O 3.189639 3.188889 3.636290 4.446093 4.446331 22 O 3.407322 4.311306 4.825797 5.108134 4.448664 23 O 4.312583 3.407672 3.322825 4.448349 5.108187 6 7 8 9 10 6 H 0.000000 7 H 2.571590 0.000000 8 H 2.495098 1.730024 0.000000 9 H 4.202461 2.877906 2.356754 0.000000 10 H 4.183657 2.244585 2.878065 1.729957 0.000000 11 H 2.443135 3.779625 4.262736 4.893639 4.448066 12 H 4.225943 4.448350 4.893429 4.262729 3.779650 13 C 3.798035 3.242361 3.334806 2.162151 2.091111 14 H 4.851629 4.183783 4.202176 2.495048 2.571801 15 C 3.701299 4.312549 3.470785 2.973678 3.942744 16 H 4.415984 5.082703 4.451995 3.686478 4.460711 17 C 2.663841 3.942588 2.973392 3.471781 4.312956 18 H 2.582489 4.460900 3.686735 4.452964 5.083046 19 C 4.473481 4.519836 3.354341 2.422099 3.911418 20 C 2.985544 3.911125 2.421779 3.356138 4.520798 21 O 4.048661 4.197757 2.655607 2.657144 4.198621 22 O 5.582272 5.275108 4.212281 2.682761 4.216852 23 O 3.072172 4.216825 2.683244 4.214392 5.276315 11 12 13 14 15 11 H 0.000000 12 H 2.450740 0.000000 13 C 3.343092 2.114714 0.000000 14 H 4.226002 2.443075 1.073994 0.000000 15 C 3.770093 3.298003 2.301308 2.664151 0.000000 16 H 3.899756 2.953566 2.513231 2.582202 1.062875 17 C 3.297877 3.769731 3.003276 3.701586 1.361151 18 H 2.953442 3.899034 3.681339 4.415968 2.174826 19 C 5.040137 4.449437 2.856925 2.986512 1.481376 20 C 4.449029 5.040050 3.797567 4.474378 2.304063 21 O 5.282313 5.282578 3.637089 4.049876 2.305809 22 O 5.992362 4.993579 3.323198 3.073143 2.436551 23 O 4.992983 5.992201 4.826578 5.583237 3.468805 16 17 18 19 20 16 H 0.000000 17 C 2.174833 0.000000 18 H 2.644954 1.062874 0.000000 19 C 2.214431 2.304009 3.309782 0.000000 20 C 3.309829 1.481396 2.214393 2.287826 0.000000 21 O 3.283512 2.305773 3.283450 1.395308 1.395271 22 O 2.815091 3.468722 4.446212 1.190891 3.415155 23 O 4.446288 2.436638 2.815133 3.415154 1.190907 21 22 23 21 O 0.000000 22 O 2.267135 0.000000 23 O 2.267071 4.478068 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): 1.1993959 0.8978880 0.6852321 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5648199260 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.008267 -0.000010 0.004712 Rot= 1.000000 0.000001 -0.000524 -0.000003 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604147606 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 8.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.98D-09 9.56D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.85D-11 8.29D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-13 5.98D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 3.61D-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 0.000249447 -0.000086392 -0.000115599 2 6 0.000273541 0.000080461 -0.000110248 3 6 0.005135484 0.001852008 -0.003105583 4 6 -0.000259349 0.001228588 -0.000275324 5 6 -0.000249432 -0.001251656 -0.000293550 6 1 0.000284325 0.000073853 -0.000175196 7 1 -0.000196033 -0.000062625 -0.000220387 8 1 -0.000021731 0.000009717 0.000168816 9 1 -0.000019052 -0.000007638 0.000186860 10 1 -0.000182338 0.000069613 -0.000213341 11 1 -0.000315871 -0.000017315 0.000139013 12 1 -0.000308209 0.000021656 0.000137194 13 6 0.005133760 -0.001830624 -0.003098997 14 1 0.000281055 -0.000072109 -0.000171731 15 6 -0.004649904 0.000658750 0.004180431 16 1 0.000128177 0.000205528 -0.000356209 17 6 -0.004653799 -0.000640959 0.004182550 18 1 0.000139622 -0.000204816 -0.000355440 19 6 -0.000745135 0.000178642 0.000070763 20 6 -0.000761156 -0.000160804 0.000051352 21 8 -0.000244908 -0.000024450 -0.000605181 22 8 0.000478330 0.000075794 -0.000023790 23 8 0.000503177 -0.000095221 0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005135484 RMS 0.001544495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010555 at pt 15 Maximum DWI gradient std dev = 0.040745340 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 0.28053 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006067 -0.780140 -1.448326 2 6 0 1.005089 0.779338 -1.448800 3 6 0 1.470044 1.373347 -0.132543 4 6 0 2.356999 0.709417 0.644363 5 6 0 2.357631 -0.707372 0.644925 6 1 0 1.322095 2.430061 -0.010465 7 1 0 1.720590 1.120453 -2.189827 8 1 0 0.049100 1.177427 -1.751656 9 1 0 0.050645 -1.179645 -1.751129 10 1 0 1.722176 -1.120821 -2.188967 11 1 0 2.894055 1.227315 1.416024 12 1 0 2.895082 -1.224167 1.417049 13 6 0 1.471404 -1.372722 -0.131579 14 1 0 1.324409 -2.429474 -0.008684 15 6 0 -0.353047 -0.675894 1.161030 16 1 0 0.006770 -1.323567 1.921956 17 6 0 -0.353386 0.676071 1.160873 18 1 0 0.006148 1.324087 1.921647 19 6 0 -1.378327 -1.143609 0.199417 20 6 0 -1.379005 1.143080 0.199249 21 8 0 -1.905495 -0.000457 -0.401769 22 8 0 -1.751400 -2.239436 -0.078731 23 8 0 -1.752732 2.238650 -0.079033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559478 0.000000 3 C 2.565943 1.517090 0.000000 4 C 2.902265 2.492766 1.353172 0.000000 5 C 2.492733 2.902302 2.391998 1.416789 0.000000 6 H 3.531672 2.212281 1.073981 2.111976 3.368286 7 H 2.161625 1.085092 2.087857 2.933701 3.432577 8 H 2.199968 1.078940 2.163098 3.359515 3.824314 9 H 1.078946 2.199995 3.339503 3.824422 3.359509 10 H 1.085093 2.161635 3.242425 3.432277 2.933545 11 H 3.974780 3.460649 2.108837 1.073363 2.150664 12 H 3.460623 3.974820 3.343508 2.150657 1.073362 13 C 1.517075 2.565908 2.746070 2.392001 1.353162 14 H 2.212287 3.531625 3.807624 3.368286 2.111964 15 C 2.943942 3.282293 3.032553 3.087132 2.759553 16 H 3.557064 4.096443 3.692625 3.359888 2.745369 17 C 3.282770 2.943894 2.341797 2.759363 3.087026 18 H 4.096867 3.557322 2.522917 2.745136 3.359511 19 C 2.921044 3.477788 3.815557 4.193369 3.787633 20 C 3.478770 2.921006 2.877531 3.787336 4.193476 21 O 3.190670 3.189961 3.654324 4.446029 4.446295 22 O 3.407192 4.311417 4.840743 5.108575 4.444664 23 O 4.312658 3.407554 3.337348 4.444293 5.108643 6 7 8 9 10 6 H 0.000000 7 H 2.573614 0.000000 8 H 2.494265 1.728907 0.000000 9 H 4.204339 2.876043 2.357072 0.000000 10 H 4.185057 2.241275 2.876172 1.728925 0.000000 11 H 2.439780 3.793494 4.257987 4.889713 4.459036 12 H 4.226756 4.459398 4.889576 4.257952 3.793381 13 C 3.807640 3.242593 3.339290 2.163049 2.087867 14 H 4.859536 4.185251 4.204057 2.494125 2.573795 15 C 3.718260 4.330714 3.475667 2.982851 3.965727 16 H 4.421996 5.081061 4.444343 3.676165 4.459082 17 C 2.693649 3.965608 2.982646 3.476590 4.331075 18 H 2.586106 4.459259 3.676480 4.445215 5.081286 19 C 4.484132 4.520813 3.351334 2.418241 3.913824 20 C 2.999373 3.913526 2.417994 3.353046 4.521741 21 O 4.059295 4.195484 2.651423 2.652874 4.196343 22 O 5.590638 5.272599 4.208970 2.677207 4.215463 23 O 3.081541 4.215422 2.677771 4.211034 5.273789 11 12 13 14 15 11 H 0.000000 12 H 2.451483 0.000000 13 C 3.343532 2.108833 0.000000 14 H 4.226782 2.439773 1.073981 0.000000 15 C 3.772387 3.304012 2.342014 2.693906 0.000000 16 H 3.885792 2.933796 2.522811 2.585841 1.062053 17 C 3.303763 3.772145 3.032795 3.718504 1.351966 18 H 2.933432 3.885120 3.692626 4.421901 2.169674 19 C 5.035341 4.444226 2.878023 3.000256 1.481437 20 C 4.443723 5.035346 3.816220 4.484955 2.299190 21 O 5.277071 5.277415 3.655074 4.060409 2.304051 22 O 5.986060 4.985772 3.337731 3.082470 2.436608 23 O 4.985040 5.985944 4.841469 5.591522 3.462865 16 17 18 19 20 16 H 0.000000 17 C 2.169680 0.000000 18 H 2.647654 1.062058 0.000000 19 C 2.217661 2.299160 3.312457 0.000000 20 C 3.312466 1.481455 2.217671 2.286688 0.000000 21 O 3.287412 2.304036 3.287409 1.395036 1.395024 22 O 2.816510 3.462838 4.448503 1.190541 3.414288 23 O 4.448504 2.436634 2.816523 3.414291 1.190540 21 22 23 21 O 0.000000 22 O 2.267405 0.000000 23 O 2.267398 4.478086 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): 1.1960569 0.8944778 0.6836487 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6828474927 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000032 0.000001 -0.000106 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605585307 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 8.38D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.92D-09 1.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-11 8.73D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-13 6.28D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558398 -0.000130665 -0.000345666 2 6 0.000562181 0.000134046 -0.000351041 3 6 0.008579613 0.002872704 -0.005086214 4 6 -0.000450826 0.001959061 -0.000507692 5 6 -0.000443733 -0.001959637 -0.000507598 6 1 0.000507369 0.000173641 -0.000319316 7 1 -0.000311195 -0.000090498 -0.000374102 8 1 -0.000039453 0.000012816 0.000293047 9 1 -0.000039532 -0.000012065 0.000293088 10 1 -0.000311173 0.000089252 -0.000373927 11 1 -0.000432035 -0.000002312 0.000252367 12 1 -0.000430742 0.000001574 0.000252114 13 6 0.008576539 -0.002867458 -0.005077614 14 1 0.000507304 -0.000173156 -0.000319000 15 6 -0.007796934 0.001472024 0.006761812 16 1 0.000231526 0.000146048 -0.000338486 17 6 -0.007794862 -0.001471602 0.006762135 18 1 0.000230364 -0.000146654 -0.000339873 19 6 -0.001355681 0.000287444 0.000330741 20 6 -0.001353319 -0.000291263 0.000328621 21 8 -0.000459621 -0.000002673 -0.001029634 22 8 0.000731309 0.000018281 -0.000154886 23 8 0.000734503 -0.000018908 -0.000148876 ------------------------------------------------------------------- Cartesian Forces: Max 0.008579613 RMS 0.002556307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007830 at pt 14 Maximum DWI gradient std dev = 0.025601328 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 0.56100 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007227 -0.780353 -1.449164 2 6 0 1.006255 0.779555 -1.449645 3 6 0 1.487124 1.378696 -0.142320 4 6 0 2.355945 0.713420 0.643188 5 6 0 2.356586 -0.711377 0.643752 6 1 0 1.334424 2.434542 -0.018353 7 1 0 1.713984 1.118911 -2.199105 8 1 0 0.047897 1.177487 -1.745133 9 1 0 0.049433 -1.179692 -1.744604 10 1 0 1.715565 -1.119300 -2.198236 11 1 0 2.885291 1.227765 1.422559 12 1 0 2.886332 -1.224621 1.423576 13 6 0 1.488481 -1.378061 -0.141340 14 1 0 1.336739 -2.433949 -0.016566 15 6 0 -0.368541 -0.672096 1.173972 16 1 0 0.013360 -1.324574 1.918960 17 6 0 -0.368877 0.672270 1.173815 18 1 0 0.012727 1.325101 1.918649 19 6 0 -1.381135 -1.143071 0.200302 20 6 0 -1.381808 1.142537 0.200132 21 8 0 -1.906176 -0.000460 -0.403272 22 8 0 -1.750379 -2.239503 -0.079067 23 8 0 -1.751708 2.238716 -0.079363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559908 0.000000 3 C 2.568975 1.516346 0.000000 4 C 2.903159 2.491182 1.347020 0.000000 5 C 2.491149 2.903203 2.396305 1.424797 0.000000 6 H 3.534095 2.212526 1.074009 2.107938 3.373426 7 H 2.160815 1.085234 2.085502 2.941967 3.441617 8 H 2.200238 1.078941 2.163532 3.353584 3.821600 9 H 1.078947 2.200264 3.343594 3.821704 3.353583 10 H 1.085236 2.160824 3.243295 3.441314 2.941803 11 H 3.975733 3.461390 2.103924 1.073395 2.155537 12 H 3.461365 3.975778 3.344708 2.155532 1.073395 13 C 1.516332 2.568952 2.756757 2.396304 1.347012 14 H 2.212532 3.534055 3.817682 3.373424 2.107929 15 C 2.964000 3.298593 3.062982 3.102290 2.776507 16 H 3.553618 4.093983 3.705202 3.356891 2.737311 17 C 3.299059 2.963957 2.382433 2.776312 3.102191 18 H 4.094402 3.553889 2.534623 2.737083 3.356528 19 C 2.925162 3.481156 3.834528 4.196245 3.788610 20 C 3.482121 2.925126 2.898933 3.788302 4.196354 21 O 3.192184 3.191484 3.672145 4.446389 4.446662 22 O 3.407444 4.311871 4.855594 5.109139 4.441261 23 O 4.313102 3.407811 3.351660 4.440880 5.109209 6 7 8 9 10 6 H 0.000000 7 H 2.575001 0.000000 8 H 2.493414 1.727822 0.000000 9 H 4.206404 2.874174 2.357179 0.000000 10 H 4.186521 2.238212 2.874308 1.727837 0.000000 11 H 2.436745 3.807920 4.252953 4.885577 4.470697 12 H 4.228126 4.471058 4.885443 4.252926 3.807796 13 C 3.817696 3.243473 3.343390 2.163485 2.085508 14 H 4.868492 4.186718 4.206130 2.493278 2.575169 15 C 3.738038 4.349972 3.480740 2.991729 3.989394 16 H 4.430502 5.081456 4.437012 3.666605 4.459925 17 C 2.725455 3.989284 2.991522 3.481654 4.350327 18 H 2.594171 4.460122 3.666924 4.437878 5.081682 19 C 4.496820 4.522552 3.348408 2.414649 3.917027 20 C 3.015780 3.916736 2.414401 3.350104 4.523471 21 O 4.071718 4.193276 2.646989 2.648428 4.194127 22 O 5.600571 5.270230 4.205400 2.671430 4.214083 23 O 3.092940 4.214058 2.671998 4.207452 5.271420 11 12 13 14 15 11 H 0.000000 12 H 2.452386 0.000000 13 C 3.344725 2.103923 0.000000 14 H 4.228149 2.436745 1.074009 0.000000 15 C 3.776067 3.310859 2.382638 2.725708 0.000000 16 H 3.874123 2.917081 2.534497 2.593897 1.061407 17 C 3.310597 3.775839 3.063212 3.738279 1.344365 18 H 2.916711 3.873472 3.705198 4.430409 2.165341 19 C 5.031617 4.440082 2.899420 3.016660 1.481620 20 C 4.439564 5.031628 3.835176 4.497634 2.295205 21 O 5.272603 5.272957 3.672886 4.072826 2.302849 22 O 5.980490 4.978657 3.352041 3.093868 2.436463 23 O 4.977906 5.980380 4.856309 5.601450 3.457864 16 17 18 19 20 16 H 0.000000 17 C 2.165348 0.000000 18 H 2.649675 1.061408 0.000000 19 C 2.220663 2.295181 3.314731 0.000000 20 C 3.314740 1.481634 2.220666 2.285608 0.000000 21 O 3.290996 2.302836 3.290990 1.394822 1.394811 22 O 2.817798 3.457844 4.450372 1.190190 3.413501 23 O 4.450370 2.436479 2.817796 3.413505 1.190189 21 22 23 21 O 0.000000 22 O 2.267751 0.000000 23 O 2.267748 4.478219 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): 1.1924682 0.8907862 0.6819252 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7024683437 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000048 0.000000 -0.000133 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.607573438 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.89D-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= 1.10D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.87D-09 1.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.58D-11 9.15D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.97D-13 6.48D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000925545 -0.000170417 -0.000669581 2 6 0.000928946 0.000172714 -0.000673268 3 6 0.010462243 0.003464677 -0.006329808 4 6 -0.000376476 0.002143451 -0.000497659 5 6 -0.000371894 -0.002144047 -0.000496575 6 1 0.000733614 0.000250552 -0.000478005 7 1 -0.000395346 -0.000096413 -0.000500006 8 1 -0.000041824 0.000000937 0.000378378 9 1 -0.000042297 -0.000000344 0.000378517 10 1 -0.000395594 0.000095288 -0.000499682 11 1 -0.000455035 0.000011105 0.000289350 12 1 -0.000454462 -0.000011305 0.000289092 13 6 0.010461705 -0.003458388 -0.006321100 14 1 0.000733709 -0.000250191 -0.000477601 15 6 -0.009679621 0.001552819 0.008344531 16 1 0.000189663 0.000116264 -0.000262245 17 6 -0.009678846 -0.001555783 0.008345361 18 1 0.000189381 -0.000115992 -0.000261943 19 6 -0.001975140 0.000332664 0.000698086 20 6 -0.001972584 -0.000335252 0.000696961 21 8 -0.000575672 -0.000001764 -0.001293293 22 8 0.000893911 -0.000062016 -0.000331759 23 8 0.000896074 0.000061441 -0.000327750 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462243 RMS 0.003147205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005957 at pt 33 Maximum DWI gradient std dev = 0.014802410 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 0.84149 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008829 -0.780583 -1.450404 2 6 0 1.007863 0.779789 -1.450890 3 6 0 1.503897 1.383978 -0.152271 4 6 0 2.355287 0.716875 0.642317 5 6 0 2.355934 -0.714833 0.642884 6 1 0 1.349078 2.439527 -0.027983 7 1 0 1.707056 1.117594 -2.209208 8 1 0 0.046848 1.177342 -1.738178 9 1 0 0.048376 -1.179538 -1.737647 10 1 0 1.708632 -1.118004 -2.208334 11 1 0 2.877757 1.228286 1.428266 12 1 0 2.878806 -1.225144 1.429280 13 6 0 1.505254 -1.383332 -0.151279 14 1 0 1.351397 -2.438927 -0.026189 15 6 0 -0.384108 -0.669088 1.187072 16 1 0 0.017475 -1.325344 1.917532 17 6 0 -0.384443 0.669256 1.186918 18 1 0 0.016833 1.325872 1.917226 19 6 0 -1.384477 -1.142580 0.201644 20 6 0 -1.385146 1.142043 0.201473 21 8 0 -1.906868 -0.000461 -0.404791 22 8 0 -1.749352 -2.239646 -0.079564 23 8 0 -1.750678 2.238858 -0.079856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560372 0.000000 3 C 2.572073 1.515752 0.000000 4 C 2.904274 2.490186 1.342111 0.000000 5 C 2.490154 2.904320 2.400676 1.431708 0.000000 6 H 3.536688 2.212651 1.074059 2.104587 3.378433 7 H 2.160181 1.085371 2.084040 2.951606 3.451559 8 H 2.200385 1.078950 2.163513 3.347787 3.818594 9 H 1.078956 2.200410 3.347173 3.818698 3.347791 10 H 1.085373 2.160189 3.244876 3.451255 2.951438 11 H 3.976831 3.462253 2.099960 1.073420 2.159823 12 H 3.462228 3.976878 3.346520 2.159820 1.073420 13 C 1.515740 2.572057 2.767310 2.400671 1.342104 14 H 2.212656 3.536654 3.828022 3.378430 2.104580 15 C 2.984792 3.315972 3.094104 3.118002 2.793934 16 H 3.552821 4.093741 3.719403 3.355919 2.732370 17 C 3.316430 2.984755 2.422825 2.793739 3.117907 18 H 4.094159 3.553104 2.549029 2.732148 3.355565 19 C 2.930566 3.485636 3.853758 4.199714 3.790559 20 C 3.486589 2.930532 2.920656 3.790244 4.199823 21 O 3.194243 3.193550 3.689682 4.447130 4.447407 22 O 3.408171 4.312743 4.870273 5.109813 4.438508 23 O 4.313966 3.408542 3.365757 4.438120 5.109883 6 7 8 9 10 6 H 0.000000 7 H 2.575539 0.000000 8 H 2.492726 1.726769 0.000000 9 H 4.208612 2.872352 2.356881 0.000000 10 H 4.187987 2.235599 2.872488 1.726784 0.000000 11 H 2.434055 3.822828 4.247706 4.881191 4.482944 12 H 4.230071 4.483304 4.881057 4.247687 3.822698 13 C 3.828035 3.245062 3.346977 2.163467 2.084043 14 H 4.878456 4.188187 4.208344 2.492592 2.575697 15 C 3.760822 4.370345 3.485988 3.000264 4.013710 16 H 4.442122 5.084546 4.430408 3.658216 4.463829 17 C 2.759518 4.013608 3.000058 3.486897 4.370697 18 H 2.607478 4.464044 3.658543 4.431272 5.084777 19 C 4.511823 4.525281 3.345689 2.411489 3.921214 20 C 3.035144 3.920930 2.411244 3.347373 4.526195 21 O 4.086161 4.191230 2.642375 2.643805 4.192076 22 O 5.612272 5.268130 4.201564 2.665500 4.212765 23 O 3.106678 4.212754 2.666073 4.203605 5.269323 11 12 13 14 15 11 H 0.000000 12 H 2.453430 0.000000 13 C 3.346532 2.099961 0.000000 14 H 4.230091 2.434058 1.074058 0.000000 15 C 3.781265 3.318806 2.423019 2.759767 0.000000 16 H 3.865439 2.904418 2.548888 2.607195 1.060902 17 C 3.318541 3.781043 3.094325 3.761060 1.338344 18 H 2.904047 3.864798 3.719395 4.442030 2.161884 19 C 5.029140 4.437284 2.921141 3.036022 1.481891 20 C 4.436756 5.029152 3.854396 4.512631 2.292090 21 O 5.269018 5.269377 3.690417 4.087266 2.302148 22 O 5.975805 4.972491 3.366137 3.107604 2.436167 23 O 4.971730 5.975694 4.870981 5.613147 3.453805 16 17 18 19 20 16 H 0.000000 17 C 2.161889 0.000000 18 H 2.651216 1.060904 0.000000 19 C 2.223318 2.292070 3.316647 0.000000 20 C 3.316655 1.481903 2.223319 2.284623 0.000000 21 O 3.294175 2.302137 3.294169 1.394665 1.394656 22 O 2.818868 3.453790 4.451910 1.189859 3.412835 23 O 4.451905 2.436178 2.818861 3.412839 1.189859 21 22 23 21 O 0.000000 22 O 2.268156 0.000000 23 O 2.268156 4.478505 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): 1.1886393 0.8867958 0.6800600 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6210942764 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000066 0.000000 -0.000159 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609863138 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.84D-09 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.48D-11 9.47D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-13 6.65D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.001311092 -0.000192346 -0.001028289 2 6 0.001314291 0.000193950 -0.001031242 3 6 0.011267059 0.003640348 -0.006954267 4 6 -0.000217682 0.002029832 -0.000403329 5 6 -0.000214346 -0.002029688 -0.000401581 6 1 0.000927193 0.000302158 -0.000616209 7 1 -0.000443500 -0.000087653 -0.000582866 8 1 -0.000032198 -0.000014425 0.000430948 9 1 -0.000032701 0.000014987 0.000431050 10 1 -0.000443764 0.000086394 -0.000582683 11 1 -0.000412369 0.000021829 0.000277755 12 1 -0.000412051 -0.000021915 0.000277661 13 6 0.011267534 -0.003634111 -0.006946207 14 1 0.000927429 -0.000301732 -0.000615748 15 6 -0.010623929 0.001368159 0.009138753 16 1 0.000082061 0.000087965 -0.000141348 17 6 -0.010623498 -0.001372286 0.009140607 18 1 0.000081755 -0.000087948 -0.000140930 19 6 -0.002505527 0.000323550 0.001091641 20 6 -0.002502930 -0.000325629 0.001091294 21 8 -0.000637466 -0.000001160 -0.001396273 22 8 0.000960972 -0.000145697 -0.000520712 23 8 0.000962574 0.000145419 -0.000518025 ------------------------------------------------------------------- Cartesian Forces: Max 0.011267534 RMS 0.003431383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004300 at pt 45 Maximum DWI gradient std dev = 0.010109443 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 1.12199 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010905 -0.780815 -1.452080 2 6 0 1.009942 0.780022 -1.452570 3 6 0 1.520349 1.389049 -0.162300 4 6 0 2.354960 0.719814 0.641694 5 6 0 2.355612 -0.717771 0.642263 6 1 0 1.365957 2.444872 -0.039239 7 1 0 1.699973 1.116578 -2.219962 8 1 0 0.046039 1.176986 -1.730916 9 1 0 0.047558 -1.179174 -1.730384 10 1 0 1.701545 -1.117009 -2.219085 11 1 0 2.871554 1.228873 1.433066 12 1 0 2.872607 -1.225731 1.434079 13 6 0 1.521708 -1.388395 -0.161297 14 1 0 1.368280 -2.444264 -0.037437 15 6 0 -0.399704 -0.666736 1.200262 16 1 0 0.019032 -1.325943 1.917796 17 6 0 -0.400038 0.666898 1.200112 18 1 0 0.018384 1.326470 1.917495 19 6 0 -1.388329 -1.142150 0.203455 20 6 0 -1.388994 1.141610 0.203283 21 8 0 -1.907575 -0.000462 -0.406266 22 8 0 -1.748343 -2.239861 -0.080228 23 8 0 -1.749667 2.239073 -0.080518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560837 0.000000 3 C 2.575145 1.515330 0.000000 4 C 2.905556 2.489706 1.338229 0.000000 5 C 2.489675 2.905604 2.404927 1.437585 0.000000 6 H 3.539383 2.212684 1.074124 2.101814 3.383219 7 H 2.159759 1.085497 2.083382 2.962348 3.462229 8 H 2.200387 1.078966 2.163127 3.342066 3.815260 9 H 1.078972 2.200412 3.350189 3.815365 3.342074 10 H 1.085499 2.159766 3.247079 3.461925 2.962179 11 H 3.978055 3.463229 2.096808 1.073443 2.163559 12 H 3.463206 3.978103 3.348746 2.163556 1.073443 13 C 1.515320 2.575135 2.777444 2.404921 1.338223 14 H 2.212689 3.539354 3.838360 3.383215 2.101808 15 C 3.006285 3.334326 3.125609 3.134118 2.811714 16 H 3.554861 4.095895 3.735228 3.357099 2.730653 17 C 3.334779 3.006253 2.462835 2.811520 3.134025 18 H 4.096313 3.555155 2.566197 2.730438 3.356751 19 C 2.937291 3.491256 3.873132 4.203710 3.793381 20 C 3.492200 2.937259 2.942644 3.793061 4.203817 21 O 3.196905 3.196219 3.706875 4.448171 4.448450 22 O 3.409434 4.314065 4.884677 5.110572 4.436350 23 O 4.315283 3.409810 3.379680 4.435956 5.110641 6 7 8 9 10 6 H 0.000000 7 H 2.575167 0.000000 8 H 2.492285 1.725779 0.000000 9 H 4.210920 2.870651 2.356161 0.000000 10 H 4.189433 2.233589 2.870788 1.725794 0.000000 11 H 2.431699 3.837946 4.242288 4.876582 4.495586 12 H 4.232491 4.495942 4.876446 4.242274 3.837814 13 C 3.838370 3.247272 3.349998 2.163082 2.083383 14 H 4.889137 4.189634 4.210659 2.492153 2.575317 15 C 3.786294 4.391673 3.491390 3.008542 4.038556 16 H 4.456819 5.090433 4.424758 3.651242 4.470826 17 C 2.795696 4.038461 3.008338 3.492295 4.392025 18 H 2.625944 4.471057 3.651577 4.425621 5.090670 19 C 4.528986 4.529063 3.343291 2.408915 3.926404 20 C 3.057296 3.926126 2.408672 3.344965 4.529973 21 O 4.102484 4.189472 2.637744 2.639166 4.190315 22 O 5.625590 5.266406 4.197550 2.659574 4.211559 23 O 3.122686 4.211560 2.660151 4.199582 5.267601 11 12 13 14 15 11 H 0.000000 12 H 2.454604 0.000000 13 C 3.348756 2.096809 0.000000 14 H 4.232511 2.431704 1.074124 0.000000 15 C 3.787962 3.327937 2.463018 2.795939 0.000000 16 H 3.859913 2.896017 2.566040 2.625651 1.060541 17 C 3.327671 3.787742 3.125822 3.786529 1.333633 18 H 2.895648 3.859276 3.735217 4.456727 2.159187 19 C 5.027951 4.435876 2.943126 3.058172 1.482236 20 C 4.435341 5.027962 3.873761 4.529790 2.289711 21 O 5.266353 5.266715 3.707607 4.103587 2.301853 22 O 5.972070 4.967370 3.380059 3.123611 2.435817 23 O 4.966601 5.971958 4.885380 5.626464 3.450583 16 17 18 19 20 16 H 0.000000 17 C 2.159190 0.000000 18 H 2.652413 1.060543 0.000000 19 C 2.225626 2.289694 3.318262 0.000000 20 C 3.318269 1.482246 2.225625 2.283760 0.000000 21 O 3.296965 2.301844 3.296958 1.394571 1.394563 22 O 2.819744 3.450571 4.453194 1.189561 3.412309 23 O 4.453189 2.435825 2.819735 3.412312 1.189560 21 22 23 21 O 0.000000 22 O 2.268604 0.000000 23 O 2.268604 4.478934 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): 1.1846298 0.8825279 0.6780716 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4535224625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000088 0.000000 -0.000182 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.612282553 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.57D-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= 1.11D-02 2.51D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.41D-11 9.71D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-13 6.81D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 0.001677637 -0.000194052 -0.001376118 2 6 0.001680564 0.000195077 -0.001378548 3 6 0.011378954 0.003518427 -0.007135182 4 6 -0.000049451 0.001777311 -0.000295806 5 6 -0.000046967 -0.001776624 -0.000293929 6 1 0.001074630 0.000324710 -0.000721572 7 1 -0.000458542 -0.000069542 -0.000626163 8 1 -0.000013084 -0.000029909 0.000453927 9 1 -0.000013597 0.000030421 0.000454002 10 1 -0.000458785 0.000068219 -0.000626061 11 1 -0.000337003 0.000029939 0.000239004 12 1 -0.000336814 -0.000029945 0.000238998 13 6 0.011379999 -0.003512392 -0.007127873 14 1 0.001074932 -0.000324224 -0.000721068 15 6 -0.010931698 0.001101091 0.009386329 16 1 -0.000050065 0.000064673 -0.000009958 17 6 -0.010931636 -0.001105828 0.009388671 18 1 -0.000050338 -0.000064801 -0.000009485 19 6 -0.002910803 0.000280762 0.001449209 20 6 -0.002908355 -0.000282527 0.001449405 21 8 -0.000672006 -0.000000773 -0.001353801 22 8 0.000950531 -0.000214319 -0.000692910 23 8 0.000951898 0.000214304 -0.000691072 ------------------------------------------------------------------- Cartesian Forces: Max 0.011379999 RMS 0.003512071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002931 at pt 45 Maximum DWI gradient std dev = 0.007468292 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 1.40249 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013474 -0.781032 -1.454205 2 6 0 1.012515 0.780241 -1.454698 3 6 0 1.536478 1.393795 -0.172326 4 6 0 2.354906 0.722288 0.641255 5 6 0 2.355561 -0.720244 0.641826 6 1 0 1.384827 2.450397 -0.051920 7 1 0 1.692929 1.115908 -2.231171 8 1 0 0.045564 1.176428 -1.723504 9 1 0 0.047075 -1.178608 -1.722970 10 1 0 1.694497 -1.116361 -2.230292 11 1 0 2.866686 1.229521 1.436942 12 1 0 2.867741 -1.226377 1.437955 13 6 0 1.537838 -1.393133 -0.171313 14 1 0 1.387155 -2.449781 -0.050109 15 6 0 -0.415299 -0.664906 1.213484 16 1 0 0.018108 -1.326412 1.919758 17 6 0 -0.415632 0.665061 1.213337 18 1 0 0.017454 1.326936 1.919465 19 6 0 -1.392641 -1.141791 0.205711 20 6 0 -1.393303 1.141248 0.205540 21 8 0 -1.908311 -0.000463 -0.407624 22 8 0 -1.747381 -2.240134 -0.081052 23 8 0 -1.748704 2.239346 -0.081339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561273 0.000000 3 C 2.578104 1.515079 0.000000 4 C 2.906951 2.489657 1.335163 0.000000 5 C 2.489627 2.906999 2.408922 1.442532 0.000000 6 H 3.542095 2.212651 1.074198 2.099501 3.387709 7 H 2.159564 1.085608 2.083396 2.973883 3.473420 8 H 2.200232 1.078988 2.162458 3.336373 3.811592 9 H 1.078994 2.200257 3.352622 3.811699 3.336386 10 H 1.085610 2.159570 3.249781 3.473119 2.973715 11 H 3.979378 3.464301 2.094321 1.073462 2.166804 12 H 3.464279 3.979425 3.351205 2.166801 1.073462 13 C 1.515070 2.578099 2.786928 2.408915 1.335157 14 H 2.212656 3.542071 3.848417 3.387705 2.099496 15 C 3.028439 3.353550 3.157238 3.150521 2.829756 16 H 3.559750 4.100462 3.752572 3.360411 2.732075 17 C 3.353999 3.028413 2.502369 2.829564 3.150429 18 H 4.100882 3.560056 2.586019 2.731867 3.360067 19 C 2.945311 3.497991 3.892538 4.208158 3.796962 20 C 3.498927 2.945281 2.964824 3.796636 4.208263 21 O 3.200226 3.199545 3.723694 4.449442 4.449723 22 O 3.411282 4.315854 4.898724 5.111401 4.434721 23 O 4.317067 3.411661 3.393472 4.434323 5.111470 6 7 8 9 10 6 H 0.000000 7 H 2.573892 0.000000 8 H 2.492151 1.724877 0.000000 9 H 4.213272 2.869130 2.355036 0.000000 10 H 4.190819 2.232270 2.869268 1.724891 0.000000 11 H 2.429641 3.853007 4.236740 4.871789 4.508413 12 H 4.235261 4.508766 4.871651 4.236731 3.852874 13 C 3.848426 3.249977 3.352435 2.162415 2.083396 14 H 4.900179 4.191022 4.213016 2.492020 2.574036 15 C 3.814028 4.413793 3.496971 3.016694 4.063821 16 H 4.474340 5.099036 4.420218 3.645841 4.480772 17 C 2.833717 4.063734 3.016494 3.497873 4.414147 18 H 2.649194 4.481018 3.646185 4.421082 5.099280 19 C 4.548023 4.533910 3.341323 2.407062 3.932579 20 C 3.081909 3.932306 2.406821 3.342989 4.534820 21 O 4.120437 4.188143 2.633295 2.634710 4.188983 22 O 5.640271 5.265146 4.193470 2.653828 4.210537 23 O 3.140768 4.210549 2.654411 4.195495 5.266346 11 12 13 14 15 11 H 0.000000 12 H 2.455899 0.000000 13 C 3.351213 2.094324 0.000000 14 H 4.235279 2.429647 1.074198 0.000000 15 C 3.796078 3.338261 2.502543 2.833953 0.000000 16 H 3.857499 2.891807 2.585848 2.648891 1.060309 17 C 3.337997 3.795858 3.157446 3.814260 1.329967 18 H 2.891442 3.856864 3.752558 4.474248 2.157109 19 C 5.028013 4.435813 2.965304 3.082783 1.482641 20 C 4.435273 5.028022 3.893160 4.548824 2.287933 21 O 5.264587 5.264951 3.724422 4.121538 2.301861 22 O 5.969289 4.963309 3.393851 3.141692 2.435490 23 O 4.962534 5.969176 4.899424 5.641144 3.448075 16 17 18 19 20 16 H 0.000000 17 C 2.157111 0.000000 18 H 2.653349 1.060311 0.000000 19 C 2.227613 2.287918 3.319629 0.000000 20 C 3.319635 1.482650 2.227612 2.283039 0.000000 21 O 3.299385 2.301853 3.299379 1.394534 1.394528 22 O 2.820475 3.448065 4.454290 1.189298 3.411928 23 O 4.454285 2.435496 2.820465 3.411930 1.189297 21 22 23 21 O 0.000000 22 O 2.269069 0.000000 23 O 2.269070 4.479480 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): 1.1805033 0.8780094 0.6759792 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2167604299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000112 0.000000 -0.000200 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.614720774 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-02 2.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.81D-09 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.36D-11 9.89D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-13 6.95D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002004271 -0.000179268 -0.001681567 2 6 0.002006895 0.000179808 -0.001683589 3 6 0.011075598 0.003212992 -0.007025356 4 6 0.000095688 0.001488222 -0.000210781 5 6 0.000097569 -0.001487133 -0.000209011 6 1 0.001171167 0.000321310 -0.000790192 7 1 -0.000446369 -0.000047751 -0.000637169 8 1 0.000012593 -0.000043231 0.000452385 9 1 0.000012089 0.000043689 0.000452439 10 1 -0.000446577 0.000046422 -0.000637116 11 1 -0.000252941 0.000035598 0.000189671 12 1 -0.000252818 -0.000035543 0.000189715 13 6 0.011076914 -0.003207276 -0.007018863 14 1 0.001171492 -0.000320781 -0.000789669 15 6 -0.010838289 0.000846591 0.009278807 16 1 -0.000177543 0.000046261 0.000111852 17 6 -0.010838515 -0.000851596 0.009281331 18 1 -0.000177787 -0.000046492 0.000112331 19 6 -0.003181242 0.000221915 0.001732239 20 6 -0.003179045 -0.000223461 0.001732803 21 8 -0.000700594 -0.000000482 -0.001193545 22 8 0.000883072 -0.000257238 -0.000828992 23 8 0.000884370 0.000257444 -0.000827722 ------------------------------------------------------------------- Cartesian Forces: Max 0.011076914 RMS 0.003466104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001922 at pt 45 Maximum DWI gradient std dev = 0.005893451 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 1.68300 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016549 -0.781223 -1.456775 2 6 0 1.015594 0.780432 -1.457270 3 6 0 1.552286 1.398140 -0.182295 4 6 0 2.355073 0.724361 0.640939 5 6 0 2.355731 -0.722315 0.641513 6 1 0 1.405364 2.455920 -0.065771 7 1 0 1.686120 1.115589 -2.242647 8 1 0 0.045513 1.175689 -1.716106 9 1 0 0.047016 -1.177862 -1.715571 10 1 0 1.687685 -1.116064 -2.241766 11 1 0 2.863066 1.230223 1.439940 12 1 0 2.864123 -1.227078 1.440955 13 6 0 1.553649 -1.397469 -0.181273 14 1 0 1.407698 -2.455296 -0.063951 15 6 0 -0.430881 -0.663480 1.226694 16 1 0 0.014894 -1.326777 1.923338 17 6 0 -0.431215 0.663627 1.226551 18 1 0 0.014235 1.327296 1.923052 19 6 0 -1.397351 -1.141505 0.208364 20 6 0 -1.398010 1.140961 0.208194 21 8 0 -1.909100 -0.000463 -0.408792 22 8 0 -1.746492 -2.240446 -0.082016 23 8 0 -1.747813 2.239658 -0.082303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561655 0.000000 3 C 2.580879 1.514980 0.000000 4 C 2.908408 2.489946 1.332726 0.000000 5 C 2.489918 2.908455 2.412574 1.446677 0.000000 6 H 3.544737 2.212567 1.074273 2.097543 3.391848 7 H 2.159587 1.085703 2.083938 2.985904 3.484917 8 H 2.199924 1.079018 2.161579 3.330679 3.807609 9 H 1.079024 2.199949 3.354484 3.807719 3.330696 10 H 1.085705 2.159592 3.252842 3.484618 2.985737 11 H 3.980766 3.465443 2.092363 1.073478 2.169627 12 H 3.465423 3.980812 3.353748 2.169625 1.073478 13 C 1.514973 2.580877 2.795610 2.412566 1.332721 14 H 2.212572 3.544716 3.857963 3.391844 2.097538 15 C 3.051216 3.373549 3.188805 3.167136 2.848000 16 H 3.567366 4.107340 3.771265 3.365732 2.736414 17 C 3.373996 3.051196 2.541384 2.847812 3.167045 18 H 4.107762 3.567682 2.608276 2.736214 3.365390 19 C 2.954556 3.505778 3.911876 4.212987 3.801179 20 C 3.506708 2.954528 2.987117 3.800849 4.213090 21 O 3.204258 3.203582 3.740132 4.450896 4.451178 22 O 3.413749 4.318118 4.912362 5.112297 4.433559 23 O 4.319328 3.414132 3.407170 4.433157 5.112364 6 7 8 9 10 6 H 0.000000 7 H 2.571789 0.000000 8 H 2.492346 1.724079 0.000000 9 H 4.215605 2.867820 2.353551 0.000000 10 H 4.192104 2.231654 2.867957 1.724093 0.000000 11 H 2.427838 3.867788 4.231099 4.866853 4.521233 12 H 4.238241 4.521582 4.866711 4.231096 3.867656 13 C 3.857971 3.253040 3.354299 2.161537 2.083936 14 H 4.911217 4.192308 4.215354 2.492216 2.571927 15 C 3.843555 4.436564 3.502793 3.024880 4.089422 16 H 4.494303 5.110144 4.416879 3.642097 4.493409 17 C 2.873227 4.089341 3.024682 3.503694 4.436921 18 H 2.676649 4.493669 3.642448 4.417745 5.110397 19 C 4.568570 4.539793 3.339884 2.406043 3.939700 20 C 3.108549 3.939431 2.405804 3.341543 4.540703 21 O 4.139704 4.187386 2.629242 2.630652 4.188224 22 O 5.655998 5.264420 4.189451 2.648444 4.209789 23 O 3.160628 4.209812 2.649030 4.191470 5.265625 11 12 13 14 15 11 H 0.000000 12 H 2.457302 0.000000 13 C 3.353755 2.092366 0.000000 14 H 4.238258 2.427845 1.074273 0.000000 15 C 3.805479 3.349717 2.541549 2.873455 0.000000 16 H 3.857979 2.891494 2.608093 2.676336 1.060185 17 C 3.349455 3.805258 3.189008 3.843784 1.327107 18 H 2.891134 3.857345 3.771249 4.494209 2.155511 19 C 5.029217 4.436977 2.987596 3.109421 1.483094 20 C 4.436432 5.029223 3.912493 4.569367 2.286632 21 O 5.263645 5.264010 3.740858 4.140805 2.302072 22 O 5.967404 4.960254 3.407549 3.161550 2.435236 23 O 4.959475 5.967289 4.913058 5.656870 3.446156 16 17 18 19 20 16 H 0.000000 17 C 2.155513 0.000000 18 H 2.654073 1.060186 0.000000 19 C 2.229327 2.286619 3.320799 0.000000 20 C 3.320805 1.483101 2.229326 2.282466 0.000000 21 O 3.301468 2.302066 3.301463 1.394541 1.394537 22 O 2.821120 3.446149 4.455248 1.189071 3.411681 23 O 4.455243 2.435242 2.821111 3.411682 1.189070 21 22 23 21 O 0.000000 22 O 2.269525 0.000000 23 O 2.269527 4.480104 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): 1.1763188 0.8732689 0.6737999 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9274616780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000138 0.000000 -0.000214 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.617109351 A.U. after 12 cycles NFock= 12 Conv=0.51D-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= 1.12D-01 7.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-02 2.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.79D-09 1.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.33D-11 9.99D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-13 7.06D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.002282953 -0.000154583 -0.001929004 2 6 0.002285260 0.000154724 -0.001930695 3 6 0.010539759 0.002817980 -0.006742173 4 6 0.000211261 0.001215005 -0.000159269 5 6 0.000212720 -0.001213637 -0.000157702 6 1 0.001219025 0.000298360 -0.000824098 7 1 -0.000413997 -0.000026678 -0.000624762 8 1 0.000041910 -0.000053211 0.000432218 9 1 0.000041431 0.000053613 0.000432257 10 1 -0.000414167 0.000025389 -0.000624739 11 1 -0.000175194 0.000038868 0.000140698 12 1 -0.000175106 -0.000038767 0.000140766 13 6 0.010541167 -0.002812649 -0.006736485 14 1 0.001219346 -0.000297809 -0.000823576 15 6 -0.010507039 0.000635951 0.008955695 16 1 -0.000285811 0.000032623 0.000213650 17 6 -0.010507472 -0.000641015 0.008958222 18 1 -0.000286029 -0.000032922 0.000214113 19 6 -0.003326956 0.000160233 0.001927213 20 6 -0.003325048 -0.000161616 0.001928013 21 8 -0.000736474 -0.000000253 -0.000951220 22 8 0.000778572 -0.000271839 -0.000920007 23 8 0.000779889 0.000272232 -0.000919115 ------------------------------------------------------------------- Cartesian Forces: Max 0.010541167 RMS 0.003345929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001222 at pt 45 Maximum DWI gradient std dev = 0.004799746 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 1.96353 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020140 -0.781379 -1.459772 2 6 0 1.019189 0.780589 -1.460270 3 6 0 1.567783 1.402043 -0.192173 4 6 0 2.355427 0.726096 0.640690 5 6 0 2.356087 -0.724048 0.641266 6 1 0 1.427194 2.461280 -0.080520 7 1 0 1.679729 1.115595 -2.254233 8 1 0 0.045970 1.174799 -1.708877 9 1 0 0.047464 -1.176967 -1.708342 10 1 0 1.681292 -1.116092 -2.253353 11 1 0 2.860538 1.230968 1.442156 12 1 0 2.861597 -1.227821 1.443172 13 6 0 1.569148 -1.401365 -0.191143 14 1 0 1.429535 -2.460645 -0.078691 15 6 0 -0.446452 -0.662361 1.239863 16 1 0 0.009631 -1.327052 1.928400 17 6 0 -0.446787 0.662501 1.239723 18 1 0 0.008967 1.327565 1.928121 19 6 0 -1.402388 -1.141290 0.211354 20 6 0 -1.403045 1.140744 0.211186 21 8 0 -1.909968 -0.000463 -0.409706 22 8 0 -1.745697 -2.240774 -0.083097 23 8 0 -1.747017 2.239987 -0.083382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561968 0.000000 3 C 2.583419 1.515002 0.000000 4 C 2.909882 2.490489 1.330770 0.000000 5 C 2.490462 2.909928 2.415845 1.450145 0.000000 6 H 3.547234 2.212442 1.074343 2.095858 3.395605 7 H 2.159801 1.085782 2.084869 2.998142 3.496521 8 H 2.199476 1.079056 2.160544 3.324965 3.803345 9 H 1.079062 2.199503 3.355806 3.803458 3.324986 10 H 1.085783 2.159806 3.256126 3.496226 2.997976 11 H 3.982185 3.466625 2.090816 1.073490 2.172093 12 H 3.466606 3.982230 3.356262 2.172091 1.073490 13 C 1.514995 2.583420 2.803409 2.415837 1.330765 14 H 2.212447 3.547216 3.866828 3.395601 2.095855 15 C 3.074587 3.394248 3.220192 3.183921 2.866417 16 H 3.577513 4.116362 3.791125 3.372888 2.743389 17 C 3.394693 3.074571 2.579872 2.866233 3.183830 18 H 4.116787 3.577838 2.632698 2.743195 3.372549 19 C 2.964936 3.514538 3.931069 4.218132 3.805923 20 C 3.515463 2.964910 3.009451 3.805590 4.218233 21 O 3.209050 3.208378 3.756209 4.452507 4.452791 22 O 3.416859 4.320860 4.925563 5.113258 4.432809 23 O 4.322067 3.417244 3.420802 4.432403 5.113324 6 7 8 9 10 6 H 0.000000 7 H 2.568983 0.000000 8 H 2.492862 1.723395 0.000000 9 H 4.217855 2.866727 2.351767 0.000000 10 H 4.193252 2.231688 2.866865 1.723408 0.000000 11 H 2.426249 3.882128 4.225395 4.861808 4.533884 12 H 4.241299 4.534227 4.861662 4.225396 3.881997 13 C 3.866835 3.256326 3.355624 2.160502 2.084866 14 H 4.921926 4.193457 4.217608 2.492732 2.569117 15 C 3.874415 4.459875 3.508946 3.033263 4.115303 16 H 4.516271 5.123493 4.414790 3.640035 4.508438 17 C 2.913838 4.115227 3.033068 3.509846 4.460235 18 H 2.707640 4.508710 3.640394 4.415658 5.123754 19 C 4.590233 4.546659 3.339057 2.405947 3.947721 20 C 3.136744 3.947458 2.405711 3.340711 4.547570 21 O 4.159952 4.187338 2.625792 2.627196 4.188176 22 O 5.672438 5.264275 4.185615 2.643584 4.209415 23 O 3.181917 4.209447 2.644175 4.187628 5.265486 11 12 13 14 15 11 H 0.000000 12 H 2.458790 0.000000 13 C 3.356268 2.090820 0.000000 14 H 4.241316 2.426257 1.074343 0.000000 15 C 3.815993 3.362182 2.580028 2.914058 0.000000 16 H 3.861033 2.894651 2.632504 2.707319 1.060146 17 C 3.361924 3.815772 3.220390 3.874641 1.324862 18 H 2.894296 3.860398 3.791108 4.516176 2.154278 19 C 5.031404 4.439193 3.009928 3.137612 1.483582 20 C 4.438645 5.031408 3.931680 4.591028 2.285702 21 O 5.263417 5.263782 3.756933 4.161051 2.302404 22 O 5.966305 4.958097 3.421181 3.182838 2.435086 23 O 4.957313 5.966187 4.926256 5.673310 3.444716 16 17 18 19 20 16 H 0.000000 17 C 2.154278 0.000000 18 H 2.654617 1.060148 0.000000 19 C 2.230819 2.285690 3.321816 0.000000 20 C 3.321821 1.483588 2.230818 2.282034 0.000000 21 O 3.303247 2.302399 3.303243 1.394575 1.394573 22 O 2.821734 3.444710 4.456107 1.188876 3.411550 23 O 4.456103 2.435091 2.821727 3.411550 1.188875 21 22 23 21 O 0.000000 22 O 2.269945 0.000000 23 O 2.269947 4.480761 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): 1.1721258 0.8683337 0.6715474 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5999900173 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000163 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.619407734 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.34D-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= 1.13D-02 2.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.77D-09 1.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.31D-11 1.00D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-13 7.13D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.002513306 -0.000126453 -0.002115437 2 6 0.002515287 0.000126278 -0.002116856 3 6 0.009886400 0.002399725 -0.006365891 4 6 0.000300710 0.000979022 -0.000140386 5 6 0.000301877 -0.000977474 -0.000139044 6 1 0.001224639 0.000263241 -0.000828402 7 1 -0.000368230 -0.000008857 -0.000597180 8 1 0.000072226 -0.000059588 0.000399132 9 1 0.000071783 0.000059934 0.000399160 10 1 -0.000368360 0.000007640 -0.000597174 11 1 -0.000111309 0.000039842 0.000098004 12 1 -0.000111237 -0.000039709 0.000098083 13 6 0.009887801 -0.002394816 -0.006360949 14 1 0.001224938 -0.000262690 -0.000827896 15 6 -0.010043654 0.000472081 0.008511197 16 1 -0.000370264 0.000023026 0.000292373 17 6 -0.010044223 -0.000477065 0.008513629 18 1 -0.000370463 -0.000023368 0.000292810 19 6 -0.003368891 0.000104242 0.002038614 20 6 -0.003367275 -0.000105482 0.002039553 21 8 -0.000784989 -0.000000074 -0.000663744 22 8 0.000654272 -0.000261398 -0.000965126 23 8 0.000655656 0.000261942 -0.000964469 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044223 RMS 0.003185460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000753 at pt 45 Maximum DWI gradient std dev = 0.004081185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.24406 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024257 -0.781501 -1.463175 2 6 0 1.023308 0.780710 -1.463675 3 6 0 1.582979 1.405498 -0.201943 4 6 0 2.355944 0.727552 0.640455 5 6 0 2.356606 -0.725501 0.641033 6 1 0 1.449938 2.466346 -0.095897 7 1 0 1.673915 1.115880 -2.265815 8 1 0 0.047001 1.173793 -1.701958 9 1 0 0.048488 -1.175955 -1.701423 10 1 0 1.675476 -1.116400 -2.264934 11 1 0 2.858910 1.231739 1.443711 12 1 0 2.859970 -1.228589 1.444729 13 6 0 1.584345 -1.404812 -0.200906 14 1 0 1.452284 -2.465702 -0.094059 15 6 0 -0.462021 -0.661477 1.252972 16 1 0 0.002564 -1.327250 1.934791 17 6 0 -0.462356 0.661609 1.252836 18 1 0 0.001896 1.327756 1.934520 19 6 0 -1.407690 -1.141139 0.214622 20 6 0 -1.408344 1.140591 0.214456 21 8 0 -1.910948 -0.000463 -0.410318 22 8 0 -1.745014 -2.241097 -0.084262 23 8 0 -1.746332 2.240311 -0.084547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562211 0.000000 3 C 2.585699 1.515110 0.000000 4 C 2.911338 2.491206 1.329181 0.000000 5 C 2.491181 2.911383 2.418732 1.453053 0.000000 6 H 3.549530 2.212284 1.074404 2.094390 3.398971 7 H 2.160172 1.085844 2.086076 3.010377 3.508065 8 H 2.198913 1.079106 2.159389 3.319224 3.798842 9 H 1.079112 2.198940 3.356636 3.798959 3.319250 10 H 1.085846 2.160176 3.259517 3.507774 3.010213 11 H 3.983601 3.467817 2.089586 1.073499 2.174256 12 H 3.467800 3.983644 3.358668 2.174255 1.073499 13 C 1.515104 2.585701 2.810311 2.418724 1.329177 14 H 2.212288 3.549515 3.874908 3.398967 2.094387 15 C 3.098529 3.415593 3.251336 3.200860 2.885000 16 H 3.589968 4.127346 3.811989 3.381703 2.752712 17 C 3.416036 3.098519 2.617852 2.884819 3.200770 18 H 4.127774 3.590302 2.659011 2.752525 3.381365 19 C 2.976358 3.524193 3.950061 4.223539 3.811103 20 C 3.525114 2.976335 3.031761 3.810767 4.223637 21 O 3.214648 3.213978 3.771959 4.454268 4.454553 22 O 3.420626 4.324084 4.938324 5.114289 4.432422 23 O 4.325289 3.421014 3.434386 4.432013 5.114353 6 7 8 9 10 6 H 0.000000 7 H 2.565632 0.000000 8 H 2.493664 1.722828 0.000000 9 H 4.219969 2.865844 2.349749 0.000000 10 H 4.194240 2.232281 2.865982 1.722842 0.000000 11 H 2.424841 3.895924 4.219648 4.856679 4.546242 12 H 4.244322 4.546581 4.856529 4.219653 3.895794 13 C 3.874914 3.259718 3.356455 2.159348 2.086072 14 H 4.932049 4.194446 4.219725 2.493534 2.565761 15 C 3.906189 4.483646 3.515527 3.041999 4.141438 16 H 4.539819 5.138812 4.413970 3.639650 4.525570 17 C 2.955170 4.141367 3.041807 3.516426 4.484011 18 H 2.741497 4.525853 3.640015 4.414841 5.139083 19 C 4.612636 4.554448 3.338909 2.406843 3.956605 20 C 3.166026 3.956346 2.406610 3.340559 4.555362 21 O 4.180857 4.188119 2.623124 2.624523 4.188956 22 O 5.689277 5.264745 4.182073 2.639391 4.209516 23 O 3.204273 4.209556 2.639985 4.184082 5.265963 11 12 13 14 15 11 H 0.000000 12 H 2.460329 0.000000 13 C 3.358672 2.089590 0.000000 14 H 4.244337 2.424849 1.074404 0.000000 15 C 3.827431 3.375501 2.618000 2.955382 0.000000 16 H 3.866302 2.900804 2.658806 2.741166 1.060175 17 C 3.375247 3.827208 3.251530 3.906411 1.323086 18 H 2.900455 3.865667 3.811970 4.539722 2.153317 19 C 5.034390 4.442266 3.032237 3.166891 1.484094 20 C 4.441715 5.034390 3.950669 4.613428 2.285058 21 O 5.263772 5.264138 3.772682 4.181956 2.302794 22 O 5.965853 4.956698 3.434765 3.205192 2.435049 23 O 4.955910 5.965733 4.939015 5.690149 3.443658 16 17 18 19 20 16 H 0.000000 17 C 2.153317 0.000000 18 H 2.655006 1.060177 0.000000 19 C 2.232137 2.285048 3.322713 0.000000 20 C 3.322718 1.484099 2.232135 2.281730 0.000000 21 O 3.304759 2.302790 3.304755 1.394618 1.394617 22 O 2.822361 3.443653 4.456892 1.188708 3.411509 23 O 4.456889 2.435054 2.822355 3.411508 1.188707 21 22 23 21 O 0.000000 22 O 2.270305 0.000000 23 O 2.270307 4.481408 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): 1.1679618 0.8632274 0.6692317 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2457243138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000186 0.000000 -0.000230 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.621593269 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.25D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-02 2.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.74D-09 1.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-11 1.00D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.15D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-15 4.08D-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 0.002698415 -0.000099822 -0.002245624 2 6 0.002700066 0.000099405 -0.002246822 3 6 0.009185351 0.001999398 -0.005947073 4 6 0.000369427 0.000784969 -0.000148594 5 6 0.000370399 -0.000783325 -0.000147459 6 1 0.001196456 0.000222546 -0.000809293 7 1 -0.000314854 0.000004832 -0.000560973 8 1 0.000101515 -0.000062738 0.000358031 9 1 0.000101117 0.000063031 0.000358049 10 1 -0.000314945 -0.000005958 -0.000560973 11 1 -0.000063395 0.000038825 0.000063966 12 1 -0.000063329 -0.000038672 0.000064047 13 6 0.009186698 -0.001994922 -0.005942790 14 1 0.001196727 -0.000222011 -0.000808815 15 6 -0.009513547 0.000348041 0.008005844 16 1 -0.000431821 0.000016472 0.000349208 17 6 -0.009514199 -0.000352854 0.008008131 18 1 -0.000432004 -0.000016836 0.000349615 19 6 -0.003331592 0.000058142 0.002080396 20 6 -0.003330246 -0.000059254 0.002081407 21 8 -0.000845367 0.000000066 -0.000363776 22 8 0.000523831 -0.000232214 -0.000968513 23 8 0.000525299 0.000232878 -0.000967987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514199 RMS 0.003005824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000443 at pt 45 Maximum DWI gradient std dev = 0.003648212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 2.52460 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028907 -0.781590 -1.466964 2 6 0 1.027961 0.780798 -1.467465 3 6 0 1.597883 1.408520 -0.211599 4 6 0 2.356609 0.728778 0.640190 5 6 0 2.357272 -0.726725 0.640770 6 1 0 1.473233 2.471028 -0.111653 7 1 0 1.668808 1.116395 -2.277310 8 1 0 0.048659 1.172700 -1.695467 9 1 0 0.050138 -1.174858 -1.694931 10 1 0 1.670369 -1.116935 -2.276428 11 1 0 2.857975 1.232514 1.444735 12 1 0 2.859036 -1.229361 1.445754 13 6 0 1.599252 -1.407826 -0.210554 14 1 0 1.475585 -2.470373 -0.109805 15 6 0 -0.477599 -0.660772 1.266012 16 1 0 -0.006085 -1.327382 1.942358 17 6 0 -0.477935 0.660896 1.265880 18 1 0 -0.006757 1.327881 1.942094 19 6 0 -1.413200 -1.141040 0.218114 20 6 0 -1.413852 1.140490 0.217949 21 8 0 -1.912070 -0.000463 -0.410596 22 8 0 -1.744451 -2.241398 -0.085479 23 8 0 -1.745768 2.240613 -0.085764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562388 0.000000 3 C 2.587713 1.515271 0.000000 4 C 2.912748 2.492032 1.327877 0.000000 5 C 2.492008 2.912790 2.421254 1.455503 0.000000 6 H 3.551593 2.212097 1.074454 2.093097 3.401953 7 H 2.160666 1.085890 2.087470 3.022436 3.519412 8 H 2.198260 1.079169 2.158141 3.313456 3.794141 9 H 1.079174 2.198287 3.357027 3.794262 3.313486 10 H 1.085892 2.160671 3.262928 3.519125 3.022275 11 H 3.984983 3.468992 2.088600 1.073504 2.176161 12 H 3.468976 3.985025 3.360914 2.176160 1.073504 13 C 1.515265 2.587716 2.816347 2.421246 1.327873 14 H 2.212101 3.551580 3.882156 3.401950 2.093095 15 C 3.123030 3.437547 3.282214 3.217955 2.903751 16 H 3.604521 4.140117 3.833719 3.392014 2.764124 17 C 3.437990 3.123024 2.655354 2.903573 3.217865 18 H 4.140548 3.604863 2.686962 2.763943 3.391678 19 C 2.988742 3.534672 3.968820 4.229164 3.816642 20 C 3.535590 2.988721 3.053997 3.816304 4.229261 21 O 3.221090 3.220423 3.787427 4.456183 4.456468 22 O 3.425063 4.327797 4.950657 5.115392 4.432359 23 O 4.329000 3.425454 3.447929 4.431947 5.115455 6 7 8 9 10 6 H 0.000000 7 H 2.561904 0.000000 8 H 2.494701 1.722381 0.000000 9 H 4.221902 2.865152 2.347558 0.000000 10 H 4.195068 2.233330 2.865290 1.722394 0.000000 11 H 2.423587 3.909120 4.213870 4.851483 4.558221 12 H 4.247216 4.558555 4.851328 4.213880 3.908992 13 C 3.882161 3.263129 3.356846 2.158101 2.087465 14 H 4.941402 4.195273 4.221661 2.494571 2.562029 15 C 3.938512 4.507828 3.522630 3.051225 4.167821 16 H 4.564566 5.155862 4.414428 3.640920 4.544551 17 C 2.996870 4.167755 3.051036 3.523529 4.508197 18 H 2.777595 4.544845 3.641291 4.415302 5.156142 19 C 4.635438 4.563105 3.339493 2.408785 3.966323 20 C 3.195971 3.966067 2.408555 3.341140 4.564023 21 O 4.202132 4.189830 2.621385 2.622781 4.190669 22 O 5.706237 5.265855 4.178919 2.635981 4.210187 23 O 3.227341 4.210234 2.636579 4.180926 5.267080 11 12 13 14 15 11 H 0.000000 12 H 2.461875 0.000000 13 C 3.360917 2.088604 0.000000 14 H 4.247231 2.423595 1.074453 0.000000 15 C 3.839599 3.389503 2.655494 2.997074 0.000000 16 H 3.873439 2.909492 2.686747 2.777255 1.060254 17 C 3.389252 3.839375 3.282404 3.938731 1.321668 18 H 2.909149 3.872803 3.833700 4.564467 2.152561 19 C 5.037985 4.445999 3.054472 3.196833 1.484621 20 C 4.445445 5.037983 3.969424 4.636227 2.284634 21 O 5.264581 5.264948 3.788148 4.203229 2.303200 22 O 5.965898 4.955905 3.448309 3.228259 2.435123 23 O 4.955112 5.965776 4.951347 5.707108 3.442903 16 17 18 19 20 16 H 0.000000 17 C 2.152560 0.000000 18 H 2.655263 1.060255 0.000000 19 C 2.233319 2.284625 3.323516 0.000000 20 C 3.323520 1.484625 2.233317 2.281530 0.000000 21 O 3.306037 2.303196 3.306034 1.394655 1.394656 22 O 2.823024 3.442898 4.457621 1.188563 3.411529 23 O 4.457618 2.435127 2.823020 3.411527 1.188562 21 22 23 21 O 0.000000 22 O 2.270591 0.000000 23 O 2.270593 4.482011 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): 1.1638534 0.8579709 0.6668597 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8731498173 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000206 0.000000 -0.000233 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.623654668 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.17D-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= 1.13D-02 2.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.70D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.28D-11 9.97D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-13 7.14D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.002842389 -0.000077468 -0.002327760 2 6 0.002843707 0.000076873 -0.002328780 3 6 0.008477717 0.001638823 -0.005515631 4 6 0.000422154 0.000629660 -0.000177015 5 6 0.000422997 -0.000627982 -0.000176051 6 1 0.001143227 0.000181383 -0.000772940 7 1 -0.000258349 0.000014571 -0.000520820 8 1 0.000128330 -0.000063322 0.000312766 9 1 0.000127982 0.000063564 0.000312773 10 1 -0.000258400 -0.000015594 -0.000520820 11 1 -0.000030372 0.000036274 0.000038601 12 1 -0.000030307 -0.000036109 0.000038680 13 6 0.008478996 -0.001634780 -0.005511910 14 1 0.001143470 -0.000180876 -0.000772495 15 6 -0.008956303 0.000255172 0.007477241 16 1 -0.000473723 0.000012000 0.000387232 17 6 -0.008957001 -0.000259758 0.007479363 18 1 -0.000473893 -0.000012373 0.000387608 19 6 -0.003238280 0.000023060 0.002069290 20 6 -0.003237170 -0.000024052 0.002070327 21 8 -0.000912984 0.000000173 -0.000076700 22 8 0.000397132 -0.000191495 -0.000936716 23 8 0.000398680 0.000192256 -0.000936243 ------------------------------------------------------------------- Cartesian Forces: Max 0.008957001 RMS 0.002819819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000241 at pt 33 Maximum DWI gradient std dev = 0.003413060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 2.80514 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034099 -0.781652 -1.471119 2 6 0 1.033155 0.780859 -1.471622 3 6 0 1.612504 1.411139 -0.221134 4 6 0 2.357412 0.729817 0.639856 5 6 0 2.358077 -0.727761 0.640437 6 1 0 1.496755 2.475271 -0.127563 7 1 0 1.664515 1.117089 -2.288666 8 1 0 0.050981 1.171546 -1.689503 9 1 0 0.052454 -1.173701 -1.688968 10 1 0 1.666076 -1.117650 -2.287784 11 1 0 2.857540 1.233272 1.445350 12 1 0 2.858603 -1.230115 1.446370 13 6 0 1.613875 -1.410438 -0.220083 14 1 0 1.499113 -2.474607 -0.125705 15 6 0 -0.493195 -0.660206 1.278976 16 1 0 -0.016127 -1.327460 1.950959 17 6 0 -0.493533 0.660323 1.278848 18 1 0 -0.016803 1.327951 1.950702 19 6 0 -1.418876 -1.140983 0.221784 20 6 0 -1.419526 1.140431 0.221621 21 8 0 -1.913359 -0.000463 -0.410527 22 8 0 -1.744016 -2.241662 -0.086715 23 8 0 -1.745330 2.240878 -0.086999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562512 0.000000 3 C 2.589469 1.515460 0.000000 4 C 2.914089 2.492910 1.326797 0.000000 5 C 2.492888 2.914129 2.423443 1.457579 0.000000 6 H 3.553413 2.211889 1.074491 2.091954 3.404573 7 H 2.161256 1.085922 2.088985 3.034192 3.530459 8 H 2.197543 1.079247 2.156819 3.307667 3.789285 9 H 1.079252 2.197571 3.357035 3.789410 3.307701 10 H 1.085924 2.161260 3.266295 3.530178 3.034033 11 H 3.986307 3.470127 2.087802 1.073506 2.177842 12 H 3.470112 3.986346 3.362968 2.177842 1.073505 13 C 1.515454 2.589473 2.821578 2.423435 1.326793 14 H 2.211893 3.553402 3.888571 3.404570 2.091952 15 C 3.148078 3.460087 3.312819 3.235213 2.922678 16 H 3.620980 4.154523 3.856210 3.403685 2.777400 17 C 3.460530 3.148077 2.692408 2.922504 3.235123 18 H 4.154958 3.621329 2.716327 2.777226 3.403351 19 C 3.002020 3.545921 3.987326 4.234977 3.822485 20 C 3.546836 3.002000 3.076121 3.822144 4.235072 21 O 3.228408 3.227744 3.802657 4.458262 4.458548 22 O 3.430178 4.332006 4.962585 5.116572 4.432585 23 O 4.333209 3.430570 3.461431 4.432169 5.116633 6 7 8 9 10 6 H 0.000000 7 H 2.557962 0.000000 8 H 2.495921 1.722049 0.000000 9 H 4.223623 2.864628 2.345247 0.000000 10 H 4.195749 2.234739 2.864767 1.722062 0.000000 11 H 2.422468 3.921693 4.208074 4.846232 4.569760 12 H 4.249916 4.570088 4.846072 4.208087 3.921565 13 C 3.888575 3.266495 3.356855 2.156780 2.088980 14 H 4.949879 4.195955 4.223385 2.495790 2.558084 15 C 3.971080 4.532390 3.530342 3.061062 4.194458 16 H 4.590189 5.174437 4.416163 3.643818 4.565169 17 C 3.038630 4.194396 3.060874 3.531242 4.532765 18 H 2.815384 4.565472 3.644194 4.417041 5.174728 19 C 4.658352 4.572587 3.340852 2.411816 3.976858 20 C 3.226208 3.976606 2.411587 3.342496 4.573508 21 O 4.223530 4.192554 2.620690 2.622083 4.193394 22 O 5.723087 5.267625 4.176234 2.633450 4.211512 23 O 3.250800 4.211565 2.634051 4.178239 5.268857 11 12 13 14 15 11 H 0.000000 12 H 2.463387 0.000000 13 C 3.362971 2.087805 0.000000 14 H 4.249929 2.422476 1.074491 0.000000 15 C 3.852320 3.404022 2.692540 3.038826 0.000000 16 H 3.882133 2.920301 2.716103 2.815036 1.060369 17 C 3.403775 3.852095 3.313007 3.971295 1.320529 18 H 2.919965 3.881496 3.856189 4.590088 2.151960 19 C 5.042016 4.450211 3.076594 3.227066 1.485155 20 C 4.449654 5.042012 3.987927 4.659140 2.284378 21 O 5.265724 5.266092 3.803377 4.224627 2.303594 22 O 5.966297 4.955570 3.461813 3.251717 2.435296 23 O 4.954773 5.966172 4.963273 5.723958 3.442386 16 17 18 19 20 16 H 0.000000 17 C 2.151960 0.000000 18 H 2.655411 1.060371 0.000000 19 C 2.234395 2.284370 3.324244 0.000000 20 C 3.324248 1.485158 2.234394 2.281415 0.000000 21 O 3.307117 2.303591 3.307115 1.394675 1.394676 22 O 2.823735 3.442381 4.458303 1.188437 3.411586 23 O 4.458302 2.435301 2.823733 3.411584 1.188435 21 22 23 21 O 0.000000 22 O 2.270794 0.000000 23 O 2.270796 4.482540 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): 1.1598179 0.8525820 0.6644354 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4883361041 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000222 0.000000 -0.000233 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.625587886 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.10D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-02 2.63D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.66D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.26D-11 9.88D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.08D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-15 4.02D-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 0.002949079 -0.000060341 -0.002370592 2 6 0.002950065 0.000059616 -0.002371468 3 6 0.007786867 0.001326753 -0.005088561 4 6 0.000462483 0.000507067 -0.000218958 5 6 0.000463240 -0.000505403 -0.000218125 6 1 0.001073007 0.000143147 -0.000724903 7 1 -0.000201930 0.000021028 -0.000479786 8 1 0.000151777 -0.000062049 0.000266149 9 1 0.000151482 0.000062242 0.000266144 10 1 -0.000201939 -0.000021946 -0.000479782 11 1 -0.000009605 0.000032719 0.000020720 12 1 -0.000009540 -0.000032547 0.000020796 13 6 0.007788080 -0.001323131 -0.005085306 14 1 0.001073224 -0.000142678 -0.000724493 15 6 -0.008395750 0.000185863 0.006948312 16 1 -0.000499730 0.000008878 0.000409951 17 6 -0.008396466 -0.000190184 0.006950264 18 1 -0.000499888 -0.000009250 0.000410296 19 6 -0.003108363 -0.000001782 0.002020814 20 6 -0.003107455 0.000000906 0.002021850 21 8 -0.000981445 0.000000256 0.000180153 22 8 0.000280599 -0.000145910 -0.000876977 23 8 0.000282209 0.000146749 -0.000876498 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396466 RMS 0.002635000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 33 Maximum DWI gradient std dev = 0.003295558 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.08568 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039836 -0.781696 -1.475624 2 6 0 1.038893 0.780901 -1.476128 3 6 0 1.626845 1.413393 -0.230544 4 6 0 2.358349 0.730705 0.639419 5 6 0 2.359015 -0.728645 0.640002 6 1 0 1.520223 2.479054 -0.143432 7 1 0 1.661123 1.117921 -2.299849 8 1 0 0.053992 1.170352 -1.684152 9 1 0 0.055459 -1.172504 -1.683617 10 1 0 1.662684 -1.118501 -2.298967 11 1 0 2.857438 1.233995 1.445658 12 1 0 2.858502 -1.230834 1.446681 13 6 0 1.628218 -1.412686 -0.229487 14 1 0 1.522586 -2.478379 -0.141564 15 6 0 -0.508819 -0.659750 1.291858 16 1 0 -0.027404 -1.327497 1.960467 17 6 0 -0.509158 0.659858 1.291734 18 1 0 -0.028084 1.327979 1.960218 19 6 0 -1.424682 -1.140957 0.225598 20 6 0 -1.425330 1.140403 0.225436 21 8 0 -1.914834 -0.000463 -0.410112 22 8 0 -1.743707 -2.241881 -0.087938 23 8 0 -1.745019 2.241098 -0.088221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562597 0.000000 3 C 2.590988 1.515657 0.000000 4 C 2.915345 2.493797 1.325895 0.000000 5 C 2.493776 2.915383 2.425336 1.459351 0.000000 6 H 3.554995 2.211669 1.074518 2.090941 3.406857 7 H 2.161918 1.085941 2.090575 3.045547 3.541128 8 H 2.196785 1.079341 2.155438 3.301868 3.784312 9 H 1.079347 2.196813 3.356716 3.784442 3.301906 10 H 1.085943 2.161922 3.269579 3.540850 3.045390 11 H 3.987552 3.471201 2.087150 1.073505 2.179327 12 H 3.471187 3.987589 3.364818 2.179326 1.073505 13 C 1.515651 2.590993 2.826080 2.425328 1.325891 14 H 2.211672 3.554986 3.894185 3.406854 2.090939 15 C 3.173666 3.483194 3.343156 3.252644 2.941791 16 H 3.639179 4.170434 3.879375 3.416604 2.792355 17 C 3.483637 3.173669 2.729039 2.941620 3.252555 18 H 4.170873 3.639534 2.746911 2.792187 3.416272 19 C 3.016135 3.557894 4.005569 4.240953 3.828588 20 C 3.558808 3.016117 3.098098 3.828245 4.241046 21 O 3.236621 3.235959 3.817686 4.460518 4.460804 22 O 3.435975 4.336721 4.974132 5.117829 4.433069 23 O 4.337924 3.436369 3.474884 4.432649 5.117888 6 7 8 9 10 6 H 0.000000 7 H 2.553952 0.000000 8 H 2.497269 1.721831 0.000000 9 H 4.225112 2.864253 2.342857 0.000000 10 H 4.196311 2.236423 2.864391 1.721843 0.000000 11 H 2.421472 3.933633 4.202270 4.840938 4.580818 12 H 4.252378 4.581141 4.840774 4.202287 3.933507 13 C 3.894189 3.269779 3.356535 2.155400 2.090569 14 H 4.957433 4.196517 4.224877 2.497138 2.554071 15 C 4.003643 4.557315 3.538738 3.071608 4.221362 16 H 4.616424 5.194371 4.419177 3.648320 4.587249 17 C 3.080189 4.221304 3.071423 3.539640 4.557696 18 H 2.854395 4.587561 3.648700 4.420059 5.194671 19 C 4.681145 4.582859 3.343018 2.415970 3.988202 20 C 3.256429 3.987952 2.415743 3.344661 4.583785 21 O 4.244849 4.196350 2.621118 2.622508 4.197192 22 O 5.739647 5.270074 4.174081 2.631873 4.213565 23 O 3.274367 4.213624 2.632476 4.176085 5.271313 11 12 13 14 15 11 H 0.000000 12 H 2.464830 0.000000 13 C 3.364820 2.087153 0.000000 14 H 4.252390 2.421479 1.074518 0.000000 15 C 3.865438 3.418912 2.729164 3.080377 0.000000 16 H 3.892118 2.932879 2.746679 2.854039 1.060511 17 C 3.418669 3.865212 3.343341 4.003856 1.319608 18 H 2.932549 3.891481 3.879355 4.616322 2.151482 19 C 5.046335 4.454749 3.098570 3.257283 1.485691 20 C 4.454189 5.046328 4.006168 4.681932 2.284250 21 O 5.267101 5.267470 3.818406 4.245945 2.303962 22 O 5.966922 4.955562 3.475266 3.275283 2.435554 23 O 4.954761 5.966795 4.974819 5.740518 3.442053 16 17 18 19 20 16 H 0.000000 17 C 2.151481 0.000000 18 H 2.655476 1.060513 0.000000 19 C 2.235387 2.284243 3.324911 0.000000 20 C 3.324915 1.485694 2.235385 2.281360 0.000000 21 O 3.308029 2.303960 3.308027 1.394670 1.394673 22 O 2.824492 3.442048 4.458946 1.188325 3.411659 23 O 4.458946 2.435559 2.824491 3.411656 1.188323 21 22 23 21 O 0.000000 22 O 2.270911 0.000000 23 O 2.270913 4.482980 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): 1.1558659 0.8470770 0.6619613 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.0955330494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000234 0.000000 -0.000230 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.627393489 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.02D-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= 1.14D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.90D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.62D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.22D-11 9.76D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-13 6.99D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.003021691 -0.000048134 -0.002381946 2 6 0.003022348 0.000047316 -0.002382707 3 6 0.007125567 0.001063970 -0.004675319 4 6 0.000493081 0.000410798 -0.000268516 5 6 0.000493779 -0.000409185 -0.000267773 6 1 0.000992633 0.000109732 -0.000669884 7 1 -0.000147770 0.000024974 -0.000439727 8 1 0.000171390 -0.000059530 0.000220129 9 1 0.000171148 0.000059675 0.000220110 10 1 -0.000147736 -0.000025788 -0.000439715 11 1 0.000001953 0.000028658 0.000008680 12 1 0.000002019 -0.000028486 0.000008755 13 6 0.007126723 -0.001060752 -0.004672445 14 1 0.000992827 -0.000109305 -0.000669507 15 6 -0.007846297 0.000134149 0.006432863 16 1 -0.000513295 0.000006625 0.000420611 17 6 -0.007847011 -0.000138188 0.006434649 18 1 -0.000513443 -0.000006989 0.000420927 19 6 -0.002956690 -0.000018142 0.001947597 20 6 -0.002955953 0.000017378 0.001948615 21 8 -0.001044162 0.000000320 0.000396754 22 8 0.000177776 -0.000100790 -0.000796338 23 8 0.000179421 0.000101693 -0.000795813 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847011 RMS 0.002455700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 24 Maximum DWI gradient std dev = 0.003232617 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.36623 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046119 -0.781726 -1.480464 2 6 0 1.045178 0.780930 -1.480971 3 6 0 1.640905 1.415324 -0.239822 4 6 0 2.359416 0.731468 0.638852 5 6 0 2.360083 -0.729406 0.639437 6 1 0 1.543403 2.482377 -0.159100 7 1 0 1.658696 1.118855 -2.310839 8 1 0 0.057701 1.169134 -1.679484 9 1 0 0.059163 -1.171283 -1.678950 10 1 0 1.660259 -1.119454 -2.309956 11 1 0 2.857532 1.234669 1.445745 12 1 0 2.858598 -1.231504 1.446770 13 6 0 1.642281 -1.414611 -0.238760 14 1 0 1.545772 -2.481692 -0.157223 15 6 0 -0.524477 -0.659379 1.304655 16 1 0 -0.039786 -1.327504 1.970770 17 6 0 -0.524817 0.659480 1.304534 18 1 0 -0.040470 1.327977 1.970527 19 6 0 -1.430593 -1.140952 0.229526 20 6 0 -1.431240 1.140397 0.229367 21 8 0 -1.916508 -0.000462 -0.409367 22 8 0 -1.743522 -2.242051 -0.089114 23 8 0 -1.744832 2.241269 -0.089397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562657 0.000000 3 C 2.592295 1.515848 0.000000 4 C 2.916506 2.494657 1.325136 0.000000 5 C 2.494638 2.916542 2.426969 1.460874 0.000000 6 H 3.556356 2.211446 1.074534 2.090044 3.408837 7 H 2.162634 1.085947 2.092205 3.056429 3.551358 8 H 2.196004 1.079454 2.154013 3.296077 3.779260 9 H 1.079459 2.196032 3.356119 3.779396 3.296119 10 H 1.085949 2.162638 3.272756 3.551085 3.056274 11 H 3.988705 3.472200 2.086613 1.073502 2.180637 12 H 3.472186 3.988740 3.366462 2.180636 1.073502 13 C 1.515843 2.592300 2.829936 2.426962 1.325133 14 H 2.211448 3.556347 3.899052 3.408834 2.090042 15 C 3.199786 3.506852 3.373230 3.270258 2.961098 16 H 3.658973 4.187738 3.903146 3.430676 2.808832 17 C 3.507297 3.199792 2.765265 2.960931 3.270169 18 H 4.188182 3.659335 2.778542 2.808671 3.430346 19 C 3.031041 3.570555 4.023547 4.247077 3.834921 20 C 3.571468 3.031025 3.119903 3.834575 4.247169 21 O 3.245733 3.245072 3.832543 4.462960 4.463247 22 O 3.442455 4.341949 4.985324 5.119165 4.433786 23 O 4.343153 3.442851 3.488270 4.433361 5.119222 6 7 8 9 10 6 H 0.000000 7 H 2.549993 0.000000 8 H 2.498697 1.721721 0.000000 9 H 4.226363 2.864005 2.340417 0.000000 10 H 4.196787 2.238310 2.864144 1.721733 0.000000 11 H 2.420586 3.944939 4.196476 4.835617 4.591366 12 H 4.254582 4.591686 4.835447 4.196496 3.944814 13 C 3.899056 3.272955 3.355937 2.153977 2.092198 14 H 4.964070 4.196994 4.226129 2.498565 2.550110 15 C 4.036005 4.582593 3.547883 3.082949 4.248547 16 H 4.643062 5.215524 4.423467 3.654401 4.610646 17 C 3.121332 4.248491 3.082765 3.548789 4.582980 18 H 2.894237 4.610965 3.654785 4.424354 5.215835 19 C 4.703636 4.593897 3.346017 2.421275 4.000350 20 C 3.286384 4.000102 2.421050 3.347662 4.594829 21 O 4.265924 4.201256 2.622718 2.624107 4.202100 22 O 5.755779 5.273219 4.172512 2.631310 4.216407 23 O 3.297799 4.216470 2.631915 4.174517 5.274466 11 12 13 14 15 11 H 0.000000 12 H 2.466173 0.000000 13 C 3.366464 2.086616 0.000000 14 H 4.254592 2.420593 1.074534 0.000000 15 C 3.878828 3.434052 2.765383 3.121512 0.000000 16 H 3.903182 2.946934 2.778302 2.893872 1.060672 17 C 3.433812 3.878601 3.373414 4.036215 1.318859 18 H 2.946611 3.902545 3.903126 4.642958 2.151101 19 C 5.050819 4.459488 3.120374 3.287234 1.486223 20 C 4.458926 5.050810 4.024144 4.704421 2.284219 21 O 5.268628 5.268998 3.833262 4.267020 2.304299 22 O 5.967669 4.955769 3.488655 3.298715 2.435880 23 O 4.954963 5.967539 4.986011 5.756652 3.441861 16 17 18 19 20 16 H 0.000000 17 C 2.151100 0.000000 18 H 2.655481 1.060673 0.000000 19 C 2.236308 2.284212 3.325528 0.000000 20 C 3.325532 1.486226 2.236307 2.281348 0.000000 21 O 3.308803 2.304297 3.308802 1.394638 1.394642 22 O 2.825285 3.441857 4.459553 1.188224 3.411730 23 O 4.459553 2.435885 2.825286 3.411726 1.188222 21 22 23 21 O 0.000000 22 O 2.270948 0.000000 23 O 2.270950 4.483321 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): 1.1520028 0.8414711 0.6594388 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.6977302789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000243 0.000000 -0.000226 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) = -605.629074945 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= 1.12D-01 6.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.57D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.17D-11 9.63D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-13 6.86D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-15 3.90D-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 0.003062843 -0.000039895 -0.002368223 2 6 0.003063180 0.000039008 -0.002368888 3 6 0.006500434 0.000846945 -0.004281161 4 6 0.000515958 0.000335157 -0.000320786 5 6 0.000516612 -0.000333618 -0.000320099 6 1 0.000907558 0.000081878 -0.000611654 7 1 -0.000097267 0.000027086 -0.000401672 8 1 0.000187014 -0.000056227 0.000176007 9 1 0.000186825 0.000056324 0.000175972 10 1 -0.000097189 -0.000027800 -0.000401652 11 1 0.000007126 0.000024499 0.000000850 12 1 0.000007191 -0.000024328 0.000000924 13 6 0.006501545 -0.000844110 -0.004278592 14 1 0.000907734 -0.000081495 -0.000611307 15 6 -0.007316643 0.000095556 0.005939097 16 1 -0.000517301 0.000004956 0.000421972 17 6 -0.007317340 -0.000099307 0.005940725 18 1 -0.000517439 -0.000005309 0.000422260 19 6 -0.002793869 -0.000028043 0.001859117 20 6 -0.002793274 0.000027389 0.001860110 21 8 -0.001095357 0.000000373 0.000568915 22 8 0.000090007 -0.000059851 -0.000701259 23 8 0.000091652 0.000060811 -0.000700657 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317340 RMS 0.002284286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 71 Maximum DWI gradient std dev = 0.003182372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.64678 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052944 -0.781751 -1.485627 2 6 0 1.052003 0.780953 -1.486135 3 6 0 1.654681 1.416972 -0.248962 4 6 0 2.360612 0.732130 0.638133 5 6 0 2.361281 -0.730064 0.638719 6 1 0 1.566107 2.485261 -0.174436 7 1 0 1.657287 1.119864 -2.321623 8 1 0 0.062109 1.167902 -1.675561 9 1 0 0.063567 -1.170051 -1.675028 10 1 0 1.658854 -1.120480 -2.320738 11 1 0 2.857718 1.235284 1.445672 12 1 0 2.858785 -1.232115 1.446699 13 6 0 1.656059 -1.416253 -0.247894 14 1 0 1.568481 -2.484567 -0.172549 15 6 0 -0.540172 -0.659078 1.317360 16 1 0 -0.053161 -1.327491 1.981767 17 6 0 -0.540514 0.659171 1.317243 18 1 0 -0.053849 1.327955 1.981531 19 6 0 -1.436588 -1.140960 0.233548 20 6 0 -1.437234 1.140403 0.233391 21 8 0 -1.918381 -0.000461 -0.408318 22 8 0 -1.743456 -2.242172 -0.090214 23 8 0 -1.744763 2.241392 -0.090495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562704 0.000000 3 C 2.593417 1.516027 0.000000 4 C 2.917566 2.495467 1.324494 0.000000 5 C 2.495449 2.917599 2.428379 1.462194 0.000000 6 H 3.557517 2.211227 1.074542 2.089253 3.410548 7 H 2.163391 1.085942 2.093849 3.066783 3.561105 8 H 2.195217 1.079585 2.152558 3.290319 3.774170 9 H 1.079591 2.195245 3.355294 3.774311 3.290365 10 H 1.085944 2.163395 3.275812 3.560836 3.066630 11 H 3.989756 3.473113 2.086167 1.073498 2.181792 12 H 3.473100 3.989789 3.367906 2.181791 1.073498 13 C 1.516022 2.593421 2.833226 2.428372 1.324491 14 H 2.211229 3.557509 3.903239 3.410545 2.089251 15 C 3.226423 3.531047 3.403047 3.288063 2.980607 16 H 3.680234 4.206336 3.927461 3.445822 2.826699 17 C 3.531493 3.226433 2.801096 2.980443 3.287974 18 H 4.206785 3.680601 2.811066 2.826543 3.445495 19 C 3.046697 3.583873 4.041259 4.253338 3.841459 20 C 3.584786 3.046683 3.141511 3.841112 4.253428 21 O 3.255730 3.255070 3.847243 4.465594 4.465883 22 O 3.449617 4.347697 4.996185 5.120580 4.434713 23 O 4.348902 3.450014 3.501571 4.434284 5.120635 6 7 8 9 10 6 H 0.000000 7 H 2.546180 0.000000 8 H 2.500164 1.721714 0.000000 9 H 4.227376 2.863868 2.337954 0.000000 10 H 4.197212 2.240345 2.864008 1.721725 0.000000 11 H 2.419804 3.955612 4.190712 4.830288 4.601386 12 H 4.256522 4.601701 4.830113 4.190736 3.955487 13 C 3.903242 3.276010 3.355111 2.152523 2.093842 14 H 4.969829 4.197419 4.227142 2.500032 2.546295 15 C 4.068014 4.608217 3.557833 3.095155 4.276022 16 H 4.669938 5.237780 4.429032 3.662043 4.635234 17 C 3.161892 4.275969 3.094970 3.558743 4.608610 18 H 2.934588 4.635561 3.662429 4.429926 5.238102 19 C 4.725686 4.605680 3.349871 2.427751 4.013298 20 C 3.315874 4.013051 2.427526 3.351517 4.606618 21 O 4.286627 4.207288 2.625513 2.626902 4.208135 22 O 5.771388 5.277076 4.171570 2.631808 4.220088 23 O 3.320900 4.220154 2.632414 4.173577 5.278331 11 12 13 14 15 11 H 0.000000 12 H 2.467399 0.000000 13 C 3.367907 2.086169 0.000000 14 H 4.256532 2.419811 1.074542 0.000000 15 C 3.892393 3.449349 2.801208 3.162065 0.000000 16 H 3.915154 2.962233 2.810818 2.934216 1.060845 17 C 3.449113 3.892166 3.403229 4.068221 1.318249 18 H 2.961917 3.914517 3.927442 4.669833 2.150798 19 C 5.055378 4.464334 3.141980 3.316721 1.486749 20 C 4.463770 5.055368 4.041854 4.726470 2.284260 21 O 5.270243 5.270614 3.847963 4.287723 2.304604 22 O 5.968454 4.956101 3.501957 3.321816 2.436256 23 O 4.955290 5.968323 4.996872 5.772262 3.441776 16 17 18 19 20 16 H 0.000000 17 C 2.150797 0.000000 18 H 2.655446 1.060846 0.000000 19 C 2.237171 2.284253 3.326102 0.000000 20 C 3.326106 1.486751 2.237169 2.281363 0.000000 21 O 3.309464 2.304602 3.309463 1.394579 1.394584 22 O 2.826100 3.441772 4.460124 1.188132 3.411789 23 O 4.460125 2.436261 2.826102 3.411785 1.188130 21 22 23 21 O 0.000000 22 O 2.270915 0.000000 23 O 2.270916 4.483564 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): 1.1482307 0.8357788 0.6568688 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.2971142916 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000250 0.000000 -0.000222 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.630637487 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.89D-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= 1.14D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.01D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.53D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.11D-11 9.51D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.71D-13 6.72D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003074808 -0.000034501 -0.002334451 2 6 0.003074834 0.000033559 -0.002335035 3 6 0.005914574 0.000670211 -0.003909029 4 6 0.000532643 0.000275437 -0.000371915 5 6 0.000533258 -0.000273987 -0.000371255 6 1 0.000821900 0.000059545 -0.000553079 7 1 -0.000051277 0.000027889 -0.000366126 8 1 0.000198716 -0.000052462 0.000134638 9 1 0.000198578 0.000052511 0.000134585 10 1 -0.000051154 -0.000028509 -0.000366096 11 1 0.000008231 0.000020528 -0.000004155 12 1 0.000008295 -0.000020362 -0.000004080 13 6 0.005915650 -0.000667735 -0.003906702 14 1 0.000822062 -0.000059207 -0.000552759 15 6 -0.006811885 0.000066756 0.005471733 16 1 -0.000514058 0.000003720 0.000416289 17 6 -0.006812554 -0.000070221 0.005473217 18 1 -0.000514187 -0.000004059 0.000416550 19 6 -0.002627067 -0.000033358 0.001762147 20 6 -0.002626591 0.000032811 0.001763114 21 8 -0.001130595 0.000000417 0.000696689 22 8 0.000017106 -0.000025240 -0.000597490 23 8 0.000018714 0.000026253 -0.000596789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812554 RMS 0.002121930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.003121693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.92733 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060299 -0.781774 -1.491099 2 6 0 1.059359 0.780973 -1.491608 3 6 0 1.668164 1.418375 -0.257953 4 6 0 2.361938 0.732707 0.637245 5 6 0 2.362608 -0.730638 0.637832 6 1 0 1.588188 2.487739 -0.189341 7 1 0 1.656931 1.120924 -2.332191 8 1 0 0.067205 1.166668 -1.672433 9 1 0 0.068661 -1.168817 -1.671902 10 1 0 1.658501 -1.121556 -2.331305 11 1 0 2.857921 1.235836 1.445482 12 1 0 2.858991 -1.232663 1.446511 13 6 0 1.669545 -1.417650 -0.256881 14 1 0 1.590568 -2.487035 -0.187444 15 6 0 -0.555908 -0.658832 1.329971 16 1 0 -0.067437 -1.327468 1.993367 17 6 0 -0.556252 0.658917 1.329857 18 1 0 -0.068128 1.327922 1.993138 19 6 0 -1.442653 -1.140975 0.237646 20 6 0 -1.443298 1.140418 0.237491 21 8 0 -1.920446 -0.000461 -0.406996 22 8 0 -1.743503 -2.242247 -0.091209 23 8 0 -1.744807 2.241469 -0.091489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562748 0.000000 3 C 2.594379 1.516188 0.000000 4 C 2.918521 2.496208 1.323949 0.000000 5 C 2.496191 2.918551 2.429596 1.463345 0.000000 6 H 3.558505 2.211019 1.074543 2.088556 3.412021 7 H 2.164178 1.085928 2.095487 3.076573 3.570336 8 H 2.194435 1.079735 2.151088 3.284621 3.769081 9 H 1.079740 2.194464 3.354284 3.769227 3.284672 10 H 1.085930 2.164182 3.278739 3.570071 3.076421 11 H 3.990702 3.473935 2.085794 1.073492 2.182808 12 H 3.473923 3.990732 3.369164 2.182808 1.073492 13 C 1.516183 2.594383 2.836025 2.429590 1.323947 14 H 2.211021 3.558498 3.906817 3.412018 2.088555 15 C 3.253563 3.555760 3.432607 3.306067 3.000325 16 H 3.702846 4.226138 3.952266 3.461972 2.845839 17 C 3.556208 3.253576 2.836537 3.000164 3.305980 18 H 4.226591 3.703219 2.844346 2.845689 3.461647 19 C 3.063063 3.597814 4.058703 4.259728 3.848186 20 C 3.598728 3.063049 3.162897 3.847837 4.259817 21 O 3.266584 3.265923 3.861791 4.468421 4.468710 22 O 3.457452 4.353965 5.006738 5.122074 4.435832 23 O 4.355173 3.457849 3.514764 4.435400 5.122127 6 7 8 9 10 6 H 0.000000 7 H 2.542581 0.000000 8 H 2.501636 1.721802 0.000000 9 H 4.228162 2.863826 2.335485 0.000000 10 H 4.197614 2.242480 2.863967 1.721813 0.000000 11 H 2.419117 3.965653 4.185007 4.824978 4.610860 12 H 4.258208 4.611172 4.824797 4.185035 3.965528 13 C 3.906820 3.278937 3.354099 2.151054 2.095479 14 H 4.974775 4.197823 4.227928 2.501503 2.542694 15 C 4.099557 4.634180 3.568634 3.108281 4.303797 16 H 4.696925 5.261038 4.435869 3.671224 4.660907 17 C 3.201745 4.303745 3.108095 3.569549 4.634579 18 H 2.975192 4.661239 3.671612 4.436771 5.261369 19 C 4.747197 4.618189 3.354592 2.435409 4.027040 20 C 3.344752 4.026793 2.435184 3.356243 4.619134 21 O 4.306857 4.214440 2.629501 2.630891 4.215292 22 O 5.786411 5.281654 4.171287 2.633396 4.224643 23 O 3.343513 4.224712 2.634002 4.173299 5.282918 11 12 13 14 15 11 H 0.000000 12 H 2.468499 0.000000 13 C 3.369164 2.085796 0.000000 14 H 4.258216 2.419123 1.074544 0.000000 15 C 3.906065 3.464736 2.836643 3.201911 0.000000 16 H 3.927904 2.978593 2.844090 2.974813 1.061024 17 C 3.464503 3.905837 3.432788 4.099762 1.317749 18 H 2.978283 3.927266 3.952247 4.696819 2.150561 19 C 5.059945 4.469217 3.163365 3.345595 1.487263 20 C 4.468650 5.059933 4.059298 4.747981 2.284354 21 O 5.271897 5.272269 3.862511 4.307954 2.304879 22 O 5.969220 4.956490 3.515153 3.344429 2.436665 23 O 4.955672 5.969086 5.007425 5.787286 3.441769 16 17 18 19 20 16 H 0.000000 17 C 2.150560 0.000000 18 H 2.655390 1.061025 0.000000 19 C 2.237980 2.284348 3.326639 0.000000 20 C 3.326643 1.487265 2.237978 2.281393 0.000000 21 O 3.310035 2.304878 3.310034 1.394497 1.394502 22 O 2.826920 3.441765 4.460661 1.188047 3.411831 23 O 4.460662 2.436670 2.826923 3.411826 1.188045 21 22 23 21 O 0.000000 22 O 2.270823 0.000000 23 O 2.270824 4.483716 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): 1.1445501 0.8300145 0.6542523 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.8954080799 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000254 0.000000 -0.000217 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.632087345 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.06D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.50D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-11 9.39D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.62D-13 6.56D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.003059816 -0.000030905 -0.002284481 2 6 0.003059545 0.000029915 -0.002284992 3 6 0.005369137 0.000527745 -0.003560503 4 6 0.000544212 0.000228010 -0.000419107 5 6 0.000544790 -0.000226656 -0.000418453 6 1 0.000738605 0.000042220 -0.000496244 7 1 -0.000010290 0.000027771 -0.000333275 8 1 0.000206671 -0.000048455 0.000096565 9 1 0.000206582 0.000048458 0.000096492 10 1 -0.000010122 -0.000028303 -0.000333236 11 1 0.000007013 0.000016924 -0.000007400 12 1 0.000007073 -0.000016762 -0.000007322 13 6 0.005370188 -0.000525604 -0.003558367 14 1 0.000738755 -0.000041923 -0.000495945 15 6 -0.006334768 0.000045309 0.005033232 16 1 -0.000505403 0.000002826 0.000405415 17 6 -0.006335402 -0.000048498 0.005034583 18 1 -0.000505523 -0.000003149 0.000405653 19 6 -0.002460794 -0.000035617 0.001661298 20 6 -0.002460420 0.000035177 0.001662241 21 8 -0.001146947 0.000000457 0.000782987 22 8 -0.000042127 0.000002220 -0.000489978 23 8 -0.000040593 -0.000001158 -0.000489162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335402 RMS 0.001969074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.003041017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 4.20788 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068167 -0.781799 -1.496864 2 6 0 1.067225 0.780996 -1.497374 3 6 0 1.681348 1.419567 -0.266789 4 6 0 2.363394 0.733215 0.636175 5 6 0 2.364066 -0.731141 0.636764 6 1 0 1.609538 2.489848 -0.203742 7 1 0 1.657646 1.122014 -2.342539 8 1 0 0.072969 1.165439 -1.670140 9 1 0 0.074424 -1.167590 -1.669611 10 1 0 1.659223 -1.122661 -2.341651 11 1 0 2.858095 1.236325 1.445202 12 1 0 2.859166 -1.233146 1.446233 13 6 0 1.682731 -1.418837 -0.265711 14 1 0 1.611923 -2.489136 -0.201836 15 6 0 -0.571688 -0.658631 1.342482 16 1 0 -0.082531 -1.327441 2.005490 17 6 0 -0.572033 0.658708 1.342372 18 1 0 -0.083226 1.327886 2.005269 19 6 0 -1.448773 -1.140994 0.241806 20 6 0 -1.449417 1.140435 0.241653 21 8 0 -1.922685 -0.000460 -0.405441 22 8 0 -1.743655 -2.242282 -0.092075 23 8 0 -1.744956 2.241506 -0.092353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562796 0.000000 3 C 2.595205 1.516331 0.000000 4 C 2.919373 2.496872 1.323484 0.000000 5 C 2.496856 2.919401 2.430650 1.464356 0.000000 6 H 3.559344 2.210829 1.074539 2.087947 3.413288 7 H 2.164984 1.085907 2.097102 3.085771 3.579030 8 H 2.193668 1.079902 2.149618 3.279017 3.764033 9 H 1.079908 2.193697 3.353132 3.764185 3.279072 10 H 1.085909 2.164988 3.281533 3.578768 3.085619 11 H 3.991543 3.474664 2.085479 1.073486 2.183703 12 H 3.474653 3.991572 3.370250 2.183703 1.073486 13 C 1.516326 2.595208 2.838404 2.430643 1.323482 14 H 2.210830 3.559337 3.909859 3.413286 2.087945 15 C 3.281186 3.580970 3.461912 3.324277 3.020256 16 H 3.726703 4.247059 3.977508 3.479063 2.866151 17 C 3.581421 3.281201 2.871590 3.020099 3.324190 18 H 4.247518 3.727081 2.878258 2.866008 3.478740 19 C 3.080094 3.612345 4.075880 4.266240 3.855089 20 C 3.613261 3.080081 3.184040 3.854738 4.266329 21 O 3.278245 3.277583 3.876177 4.471433 4.471724 22 O 3.465946 4.360748 5.017001 5.123649 4.437130 23 O 4.361959 3.466344 3.527828 4.436693 5.123701 6 7 8 9 10 6 H 0.000000 7 H 2.539240 0.000000 8 H 2.503083 1.721978 0.000000 9 H 4.228735 2.863863 2.333029 0.000000 10 H 4.198017 2.244675 2.864006 1.721989 0.000000 11 H 2.418518 3.975063 4.179390 4.819718 4.619779 12 H 4.259657 4.620089 4.819531 4.179422 3.974938 13 C 3.909862 3.281732 3.352944 2.149584 2.097093 14 H 4.978986 4.198226 4.228501 2.502949 2.539351 15 C 4.130555 4.660473 3.580322 3.122371 4.331873 16 H 4.723929 5.285206 4.443972 3.681923 4.687567 17 C 3.240801 4.331823 3.122183 3.581244 4.660880 18 H 3.015847 4.687905 3.682311 4.444883 5.285548 19 C 4.768102 4.631401 3.360189 2.444248 4.041562 20 C 3.372906 4.041315 2.444020 3.361845 4.632354 21 O 4.326536 4.222685 2.634657 2.636050 4.223542 22 O 5.800813 5.286958 4.171687 2.636094 4.230097 23 O 3.365518 4.230166 2.636699 4.173706 5.288232 11 12 13 14 15 11 H 0.000000 12 H 2.469471 0.000000 13 C 3.370250 2.085481 0.000000 14 H 4.259664 2.418524 1.074539 0.000000 15 C 3.919799 3.480171 2.871690 3.240961 0.000000 16 H 3.941332 2.995871 2.877996 3.015460 1.061207 17 C 3.479941 3.919569 3.462092 4.130759 1.317340 18 H 2.995568 3.940695 3.977491 4.723822 2.150379 19 C 5.064476 4.474089 3.184507 3.373747 1.487764 20 C 4.473520 5.064463 4.076474 4.768886 2.284485 21 O 5.273553 5.273927 3.876898 4.327634 2.305128 22 O 5.969927 4.956884 3.528219 3.366435 2.437090 23 O 4.956061 5.969790 5.017689 5.801690 3.441818 16 17 18 19 20 16 H 0.000000 17 C 2.150378 0.000000 18 H 2.655327 1.061208 0.000000 19 C 2.238741 2.284480 3.327144 0.000000 20 C 3.327148 1.487765 2.238739 2.281430 0.000000 21 O 3.310533 2.305127 3.310533 1.394395 1.394401 22 O 2.827728 3.441813 4.461163 1.187968 3.411851 23 O 4.461164 2.437095 2.827732 3.411846 1.187965 21 22 23 21 O 0.000000 22 O 2.270687 0.000000 23 O 2.270688 4.483789 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): 1.1409599 0.8241924 0.6515904 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.4941138054 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000257 0.000000 -0.000213 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.633431210 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.77D-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= 1.15D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-09 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-11 9.29D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.52D-13 6.42D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003020140 -0.000028343 -0.002221426 2 6 0.003019589 0.000027303 -0.002221870 3 6 0.004864059 0.000413809 -0.003236375 4 6 0.000551447 0.000189981 -0.000460412 5 6 0.000551986 -0.000188722 -0.000459747 6 1 0.000659637 0.000029177 -0.000442523 7 1 0.000025459 0.000027002 -0.000303119 8 1 0.000211209 -0.000044355 0.000062150 9 1 0.000211165 0.000044312 0.000062056 10 1 0.000025672 -0.000027455 -0.000303071 11 1 0.000004692 0.000013770 -0.000009625 12 1 0.000004746 -0.000013613 -0.000009541 13 6 0.004865089 -0.000411978 -0.003234386 14 1 0.000659779 -0.000028921 -0.000442241 15 6 -0.005886375 0.000029345 0.004624616 16 1 -0.000492769 0.000002226 0.000390816 17 6 -0.005886969 -0.000032271 0.004625848 18 1 -0.000492880 -0.000002534 0.000391032 19 6 -0.002297883 -0.000035930 0.001559739 20 6 -0.002297597 0.000035593 0.001560661 21 8 -0.001142949 0.000000494 0.000832354 22 8 -0.000089337 0.000022689 -0.000382939 23 8 -0.000087911 -0.000021579 -0.000381997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886969 RMS 0.001825723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000094 at pt 68 Maximum DWI gradient std dev = 0.002940248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 4.48843 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076521 -0.781829 -1.502907 2 6 0 1.075578 0.781022 -1.503418 3 6 0 1.694223 1.420579 -0.275461 4 6 0 2.364982 0.733663 0.634916 5 6 0 2.365655 -0.731586 0.635507 6 1 0 1.630082 2.491631 -0.217593 7 1 0 1.659437 1.123117 -2.352661 8 1 0 0.079373 1.164223 -1.668707 9 1 0 0.080827 -1.166377 -1.668182 10 1 0 1.661022 -1.123777 -2.351771 11 1 0 2.858210 1.236752 1.444845 12 1 0 2.859283 -1.233568 1.445880 13 6 0 1.695609 -1.419844 -0.274378 14 1 0 1.632473 -2.490912 -0.215676 15 6 0 -0.587514 -0.658467 1.354893 16 1 0 -0.098374 -1.327416 2.018067 17 6 0 -0.587860 0.658536 1.354786 18 1 0 -0.099073 1.327850 2.017852 19 6 0 -1.454936 -1.141013 0.246015 20 6 0 -1.455579 1.140454 0.245866 21 8 0 -1.925072 -0.000459 -0.403693 22 8 0 -1.743906 -2.242284 -0.092789 23 8 0 -1.745204 2.241510 -0.093065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562851 0.000000 3 C 2.595915 1.516454 0.000000 4 C 2.920126 2.497455 1.323086 0.000000 5 C 2.497440 2.920152 2.431563 1.465250 0.000000 6 H 3.560057 2.210658 1.074531 2.087415 3.414378 7 H 2.165800 1.085880 2.098679 3.094363 3.587174 8 H 2.192923 1.080087 2.148161 3.273541 3.759067 9 H 1.080092 2.192952 3.351873 3.759225 3.273601 10 H 1.085882 2.165804 3.284191 3.586912 3.094212 11 H 3.992284 3.475302 2.085213 1.073479 2.184490 12 H 3.475292 3.992310 3.371183 2.184490 1.073479 13 C 1.516449 2.595919 2.840424 2.431557 1.323084 14 H 2.210659 3.560051 3.912435 3.414376 2.087413 15 C 3.309268 3.606653 3.490961 3.342697 3.040406 16 H 3.751707 4.269020 4.003142 3.497038 2.887546 17 C 3.607108 3.309284 2.906255 3.040252 3.342612 18 H 4.269486 3.752089 2.912695 2.887410 3.496718 19 C 3.097744 3.627428 4.092785 4.272871 3.862155 20 C 3.628347 3.097731 3.204918 3.861803 4.272959 21 O 3.290649 3.289986 3.890384 4.474618 4.474910 22 O 3.475078 4.368036 5.026993 5.125307 4.438593 23 O 4.369252 3.475476 3.540742 4.438151 5.125357 6 7 8 9 10 6 H 0.000000 7 H 2.536181 0.000000 8 H 2.504485 1.722233 0.000000 9 H 4.229116 2.863966 2.330601 0.000000 10 H 4.198435 2.246895 2.864112 1.722244 0.000000 11 H 2.417999 3.983846 4.173896 4.814543 4.628137 12 H 4.260890 4.628445 4.814349 4.173932 3.983721 13 C 3.912437 3.284391 3.351683 2.148128 2.098669 14 H 4.982544 4.198647 4.228881 2.504350 2.536291 15 C 4.160957 4.687088 3.592923 3.137457 4.360250 16 H 4.750879 5.310205 4.453332 3.694114 4.715127 17 C 3.279006 4.360200 3.137265 3.593854 4.687502 18 H 3.056399 4.715470 3.694501 4.454254 5.310557 19 C 4.788358 4.645290 3.366657 2.454254 4.056844 20 C 3.400261 4.056595 2.454023 3.368321 4.646252 21 O 4.345603 4.231974 2.640936 2.642334 4.232838 22 O 5.814578 5.292985 4.172787 2.639903 4.236459 23 O 3.386831 4.236527 2.640507 4.174815 5.294269 11 12 13 14 15 11 H 0.000000 12 H 2.470320 0.000000 13 C 3.371183 2.085215 0.000000 14 H 4.260896 2.418004 1.074531 0.000000 15 C 3.933568 3.495629 2.906350 3.279159 0.000000 16 H 3.955367 3.013958 2.912426 3.056005 1.061390 17 C 3.495403 3.933338 3.491142 4.161160 1.317003 18 H 3.013662 3.954729 4.003127 4.750773 2.150243 19 C 5.068943 4.478919 3.205384 3.401099 1.488248 20 C 4.478348 5.068929 4.093380 4.789144 2.284643 21 O 5.275185 5.275559 3.891106 4.346704 2.305355 22 O 5.970551 4.957252 3.541136 3.387750 2.437519 23 O 4.956423 5.970412 5.027682 5.815458 3.441903 16 17 18 19 20 16 H 0.000000 17 C 2.150242 0.000000 18 H 2.655266 1.061391 0.000000 19 C 2.239458 2.284638 3.327620 0.000000 20 C 3.327624 1.488249 2.239456 2.281467 0.000000 21 O 3.310976 2.305354 3.310976 1.394279 1.394285 22 O 2.828510 3.441899 4.461629 1.187893 3.411852 23 O 4.461632 2.437524 2.828514 3.411846 1.187890 21 22 23 21 O 0.000000 22 O 2.270520 0.000000 23 O 2.270521 4.483794 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): 1.1374587 0.8183265 0.6488852 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.0946544876 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000259 0.000000 -0.000209 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.634675885 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.71D-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= 1.16D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.15D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.46D-09 1.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-11 9.21D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.44D-13 6.30D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.002958297 -0.000026273 -0.002147804 2 6 0.002957482 0.000025181 -0.002148185 3 6 0.004398555 0.000323226 -0.002936797 4 6 0.000554806 0.000159217 -0.000494698 5 6 0.000555302 -0.000158053 -0.000494010 6 1 0.000586197 0.000019624 -0.000392764 7 1 0.000055919 0.000025783 -0.000275554 8 1 0.000212681 -0.000040271 0.000031590 9 1 0.000212680 0.000040184 0.000031475 10 1 0.000056176 -0.000026165 -0.000275498 11 1 0.000002058 0.000011083 -0.000011308 12 1 0.000002104 -0.000010932 -0.000011218 13 6 0.004399569 -0.000321681 -0.002934920 14 1 0.000586331 -0.000019407 -0.000392494 15 6 -0.005466709 0.000017492 0.004245867 16 1 -0.000477295 0.000001881 0.000373679 17 6 -0.005467261 -0.000020168 0.004246994 18 1 -0.000477396 -0.000002173 0.000373875 19 6 -0.002139907 -0.000035086 0.001459554 20 6 -0.002139699 0.000034849 0.001460461 21 8 -0.001118461 0.000000531 0.000850210 22 8 -0.000126358 0.000036957 -0.000279766 23 8 -0.000125071 -0.000035799 -0.000278691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467261 RMS 0.001691616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.002824828 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 4.76899 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085332 -0.781863 -1.509210 2 6 0 1.084385 0.781053 -1.509722 3 6 0 1.706784 1.421438 -0.283965 4 6 0 2.366701 0.734062 0.633463 5 6 0 2.367375 -0.731982 0.634057 6 1 0 1.649775 2.493130 -0.230867 7 1 0 1.662292 1.124218 -2.362557 8 1 0 0.086380 1.163028 -1.668152 9 1 0 0.087836 -1.165186 -1.667630 10 1 0 1.663887 -1.124891 -2.361664 11 1 0 2.858255 1.237122 1.444418 12 1 0 2.859329 -1.233933 1.445456 13 6 0 1.708173 -1.420699 -0.282876 14 1 0 1.652171 -2.492403 -0.228940 15 6 0 -0.603387 -0.658332 1.367203 16 1 0 -0.114905 -1.327395 2.031034 17 6 0 -0.603735 0.658394 1.367099 18 1 0 -0.115607 1.327820 2.030826 19 6 0 -1.461128 -1.141031 0.250265 20 6 0 -1.461771 1.140471 0.250118 21 8 0 -1.927573 -0.000457 -0.401797 22 8 0 -1.744249 -2.242258 -0.093334 23 8 0 -1.745545 2.241488 -0.093607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562916 0.000000 3 C 2.596529 1.516560 0.000000 4 C 2.920785 2.497956 1.322744 0.000000 5 C 2.497942 2.920809 2.432357 1.466044 0.000000 6 H 3.560665 2.210507 1.074520 2.086952 3.415316 7 H 2.166617 1.085848 2.100206 3.102346 3.594762 8 H 2.192206 1.080287 2.146731 3.268227 3.754219 9 H 1.080292 2.192234 3.350544 3.754384 3.268291 10 H 1.085850 2.166621 3.286710 3.594501 3.102195 11 H 3.992929 3.475854 2.084986 1.073472 2.185181 12 H 3.475843 3.992953 3.371980 2.185181 1.073472 13 C 1.516555 2.596531 2.842138 2.432352 1.322742 14 H 2.210508 3.560660 3.914608 3.415314 2.086951 15 C 3.337781 3.632782 3.519757 3.361332 3.060777 16 H 3.777765 4.291947 4.029126 3.515846 2.909944 17 C 3.633241 3.337798 2.940535 3.060626 3.361248 18 H 4.292421 3.778150 2.947564 2.909815 3.515529 19 C 3.115961 3.643021 4.109418 4.279613 3.869374 20 C 3.643945 3.115948 3.225512 3.869020 4.279701 21 O 3.303718 3.303051 3.904384 4.477953 4.478247 22 O 3.484823 4.375813 5.036729 5.127048 4.440212 23 O 4.377036 3.485220 3.553490 4.439767 5.127097 6 7 8 9 10 6 H 0.000000 7 H 2.533412 0.000000 8 H 2.505825 1.722558 0.000000 9 H 4.229328 2.864124 2.328215 0.000000 10 H 4.198877 2.249110 2.864273 1.722568 0.000000 11 H 2.417553 3.992009 4.168557 4.809485 4.635934 12 H 4.261933 4.636242 4.809285 4.168597 3.991883 13 C 3.914610 3.286911 3.350350 2.146700 2.100195 14 H 4.985533 4.199092 4.229090 2.505689 2.533522 15 C 4.190737 4.714011 3.606454 3.153554 4.388924 16 H 4.777730 5.335962 4.463933 3.707767 4.743512 17 C 3.316332 4.388873 3.153357 3.607395 4.714433 18 H 3.096736 4.743859 3.708152 4.464869 5.336324 19 C 4.807944 4.659823 3.373987 2.465400 4.072855 20 C 3.426770 4.072604 2.465165 3.375662 4.660794 21 O 4.364013 4.242241 2.648275 2.649679 4.243113 22 O 5.827711 5.299723 4.174593 2.644812 4.243727 23 O 3.407398 4.243793 2.645414 4.176633 5.301020 11 12 13 14 15 11 H 0.000000 12 H 2.471055 0.000000 13 C 3.371980 2.084988 0.000000 14 H 4.261939 2.417557 1.074520 0.000000 15 C 3.947363 3.511103 2.940625 3.316479 0.000000 16 H 3.969955 3.032772 2.947287 3.096334 1.061571 17 C 3.510880 3.947132 3.519938 4.190939 1.316726 18 H 3.032483 3.969317 4.029113 4.777624 2.150146 19 C 5.073331 4.483689 3.225977 3.427605 1.488714 20 C 4.483115 5.073315 4.110014 4.808732 2.284818 21 O 5.276766 5.277142 3.905109 4.365116 2.305564 22 O 5.971081 4.957572 3.553885 3.408318 2.437941 23 O 4.956738 5.970940 5.037420 5.828594 3.442012 16 17 18 19 20 16 H 0.000000 17 C 2.150145 0.000000 18 H 2.655216 1.061572 0.000000 19 C 2.240132 2.284813 3.328070 0.000000 20 C 3.328074 1.488714 2.240129 2.281501 0.000000 21 O 3.311374 2.305564 3.311374 1.394153 1.394160 22 O 2.829254 3.442008 4.462062 1.187821 3.411834 23 O 4.462064 2.437946 2.829259 3.411828 1.187819 21 22 23 21 O 0.000000 22 O 2.270337 0.000000 23 O 2.270338 4.483746 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): 1.1340450 0.8124306 0.6461390 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.6984645804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000260 0.000000 -0.000206 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.635828041 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.45D-09 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-11 9.14D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-13 6.24D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002877001 -0.000024379 -0.002065779 2 6 0.002875941 0.000023229 -0.002066099 3 6 0.003971319 0.000251546 -0.002661456 4 6 0.000554534 0.000134101 -0.000521452 5 6 0.000554982 -0.000133026 -0.000520734 6 1 0.000518902 0.000012812 -0.000347392 7 1 0.000081187 0.000024260 -0.000250417 8 1 0.000211485 -0.000036289 0.000004965 9 1 0.000211524 0.000036158 0.000004829 10 1 0.000081486 -0.000024580 -0.000250354 11 1 -0.000000425 0.000008841 -0.000012728 12 1 -0.000000388 -0.000008695 -0.000012631 13 6 0.003972316 -0.000250264 -0.002659664 14 1 0.000519030 -0.000012629 -0.000347131 15 6 -0.005075033 0.000008701 0.003896270 16 1 -0.000459875 0.000001755 0.000354940 17 6 -0.005075544 -0.000011144 0.003897305 18 1 -0.000459968 -0.000002032 0.000355118 19 6 -0.001987708 -0.000033591 0.001362114 20 6 -0.001987571 0.000033452 0.001363012 21 8 -0.001074430 0.000000568 0.000842196 22 8 -0.000154943 0.000046109 -0.000183063 23 8 -0.000153821 -0.000044905 -0.000181849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005075544 RMS 0.001566346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.002703599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 5.04954 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094562 -0.781902 -1.515754 2 6 0 1.093612 0.781089 -1.516267 3 6 0 1.719026 1.422167 -0.292298 4 6 0 2.368550 0.734418 0.631818 5 6 0 2.369225 -0.732334 0.632413 6 1 0 1.668594 2.494383 -0.243557 7 1 0 1.666184 1.125306 -2.372227 8 1 0 0.093949 1.161859 -1.668474 9 1 0 0.095409 -1.164024 -1.667958 10 1 0 1.667791 -1.125989 -2.371330 11 1 0 2.858228 1.237440 1.443919 12 1 0 2.859304 -1.234246 1.444961 13 6 0 1.720418 -1.421425 -0.291204 14 1 0 1.670996 -2.493649 -0.241620 15 6 0 -0.619311 -0.658222 1.379413 16 1 0 -0.132070 -1.327383 2.044341 17 6 0 -0.619660 0.658276 1.379312 18 1 0 -0.132776 1.327798 2.044139 19 6 0 -1.467339 -1.141046 0.254546 20 6 0 -1.467981 1.140485 0.254402 21 8 0 -1.930145 -0.000456 -0.399794 22 8 0 -1.744680 -2.242212 -0.093696 23 8 0 -1.745974 2.241445 -0.093967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562991 0.000000 3 C 2.597060 1.516649 0.000000 4 C 2.921359 2.498382 1.322449 0.000000 5 C 2.498369 2.921381 2.433049 1.466753 0.000000 6 H 3.561185 2.210378 1.074507 2.086550 3.416125 7 H 2.167427 1.085814 2.101672 3.109726 3.601799 8 H 2.191519 1.080499 2.145342 3.263105 3.749524 9 H 1.080504 2.191548 3.349172 3.749695 3.263174 10 H 1.085816 2.167432 3.289088 3.601538 3.109574 11 H 3.993486 3.476325 2.084792 1.073465 2.185790 12 H 3.476315 3.993509 3.372660 2.185790 1.073465 13 C 1.516644 2.597063 2.843593 2.433044 1.322447 14 H 2.210378 3.561181 3.916439 3.416122 2.086549 15 C 3.366697 3.659328 3.548303 3.380186 3.081371 16 H 3.804794 4.315771 4.055424 3.535441 2.933275 17 C 3.659793 3.366715 2.974435 3.081224 3.380102 18 H 4.316253 3.805183 2.982786 2.933152 3.535127 19 C 3.134690 3.659078 4.125775 4.286460 3.876732 20 C 3.660007 3.134676 3.245803 3.876377 4.286548 21 O 3.317361 3.316690 3.918145 4.481410 4.481705 22 O 3.495147 4.384058 5.046224 5.128875 4.441980 23 O 4.385288 3.495544 3.566058 4.441530 5.128923 6 7 8 9 10 6 H 0.000000 7 H 2.530932 0.000000 8 H 2.507092 1.722942 0.000000 9 H 4.229393 2.864325 2.325883 0.000000 10 H 4.199347 2.251296 2.864478 1.722952 0.000000 11 H 2.417170 3.999565 4.163405 4.804579 4.643175 12 H 4.262810 4.643484 4.804371 4.163449 3.999438 13 C 3.916441 3.289292 3.348974 2.145312 2.101661 14 H 4.988033 4.199565 4.229152 2.506954 2.531042 15 C 4.219888 4.741230 3.620918 3.170667 4.417886 16 H 4.804452 5.362414 4.475757 3.722848 4.772653 17 C 3.352775 4.417833 3.170463 3.621872 4.741662 18 H 3.136783 4.773003 3.723229 4.476707 5.362787 19 C 4.826854 4.674960 3.382158 2.477646 4.089559 20 C 3.452405 4.089303 2.477404 3.383846 4.675943 21 O 4.381730 4.253401 2.656592 2.658007 4.254283 22 O 5.840225 5.307154 4.177102 2.650796 4.251885 23 O 3.427189 4.251948 2.651395 4.179157 5.308464 11 12 13 14 15 11 H 0.000000 12 H 2.471687 0.000000 13 C 3.372659 2.084794 0.000000 14 H 4.262815 2.417173 1.074507 0.000000 15 C 3.961183 3.526593 2.974520 3.352916 0.000000 16 H 3.985061 3.052253 2.982503 3.136374 1.061748 17 C 3.526374 3.960951 3.548485 4.220090 1.316498 18 H 3.051972 3.984422 4.055414 4.804346 2.150082 19 C 5.077631 4.488386 3.246267 3.453239 1.489160 20 C 4.487810 5.077615 4.126373 4.827644 2.285003 21 O 5.278275 5.278653 3.918872 4.382836 2.305758 22 O 5.971517 4.957835 3.566455 3.428111 2.438346 23 O 4.956994 5.971373 5.046919 5.841113 3.442134 16 17 18 19 20 16 H 0.000000 17 C 2.150081 0.000000 18 H 2.655181 1.061749 0.000000 19 C 2.240765 2.284998 3.328497 0.000000 20 C 3.328500 1.489160 2.240763 2.281531 0.000000 21 O 3.311737 2.305758 3.311738 1.394021 1.394029 22 O 2.829951 3.442130 4.462460 1.187754 3.411800 23 O 4.462463 2.438352 2.829957 3.411794 1.187751 21 22 23 21 O 0.000000 22 O 2.270146 0.000000 23 O 2.270147 4.483657 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): 1.1307172 0.8065180 0.6433551 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.3070271427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000260 0.000000 -0.000204 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.636894072 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.46D-09 1.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-11 9.09D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-13 6.18D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-15 3.77D-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 0.002779120 -0.000022503 -0.001977270 2 6 0.002777832 0.000021289 -0.001977532 3 6 0.003580659 0.000195038 -0.002409654 4 6 0.000550725 0.000113417 -0.000540645 5 6 0.000551122 -0.000112426 -0.000539891 6 1 0.000457950 0.000008082 -0.000306530 7 1 0.000101477 0.000022547 -0.000227524 8 1 0.000208029 -0.000032479 -0.000017753 9 1 0.000208105 0.000032305 -0.000017911 10 1 0.000101817 -0.000022811 -0.000227454 11 1 -0.000002522 0.000006998 -0.000014023 12 1 -0.000002496 -0.000006856 -0.000013919 13 6 0.003581638 -0.000193997 -0.002407923 14 1 0.000458071 -0.000007931 -0.000306276 15 6 -0.004710151 0.000002186 0.003574618 16 1 -0.000441214 0.000001817 0.000335325 17 6 -0.004710623 -0.000004411 0.003575572 18 1 -0.000441299 -0.000002078 0.000335488 19 6 -0.001841682 -0.000031763 0.001268296 20 6 -0.001841612 0.000031718 0.001269190 21 8 -0.001012650 0.000000607 0.000813778 22 8 -0.000176615 0.000051290 -0.000094659 23 8 -0.000175680 -0.000050040 -0.000093304 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710623 RMS 0.001449433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.002586980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 5.33010 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104174 -0.781947 -1.522519 2 6 0 1.103219 0.781129 -1.523033 3 6 0 1.730947 1.422787 -0.300460 4 6 0 2.370526 0.734738 0.629980 5 6 0 2.371203 -0.732651 0.630579 6 1 0 1.686538 2.495427 -0.255669 7 1 0 1.671073 1.126369 -2.381675 8 1 0 0.102035 1.160722 -1.669662 9 1 0 0.103500 -1.162895 -1.669154 10 1 0 1.672694 -1.127062 -2.380774 11 1 0 2.858136 1.237714 1.443344 12 1 0 2.859212 -1.234513 1.444391 13 6 0 1.732342 -1.422042 -0.299360 14 1 0 1.688946 -2.494688 -0.253721 15 6 0 -0.635288 -0.658131 1.391528 16 1 0 -0.149828 -1.327379 2.057943 17 6 0 -0.635639 0.658177 1.391430 18 1 0 -0.150536 1.327784 2.057748 19 6 0 -1.473553 -1.141058 0.258850 20 6 0 -1.474195 1.140497 0.258709 21 8 0 -1.932743 -0.000454 -0.397727 22 8 0 -1.745194 -2.242151 -0.093867 23 8 0 -1.746485 2.241387 -0.094133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563076 0.000000 3 C 2.597523 1.516724 0.000000 4 C 2.921855 2.498737 1.322193 0.000000 5 C 2.498724 2.921875 2.433654 1.467389 0.000000 6 H 3.561634 2.210269 1.074492 2.086202 3.416824 7 H 2.168223 1.085779 2.103070 3.116517 3.608297 8 H 2.190867 1.080722 2.144003 3.258201 3.745009 9 H 1.080728 2.190894 3.347784 3.745189 3.258275 10 H 1.085781 2.168228 3.291326 3.608034 3.116363 11 H 3.993965 3.476722 2.084625 1.073457 2.186327 12 H 3.476713 3.993986 3.373238 2.186327 1.073456 13 C 1.516719 2.597524 2.844829 2.433649 1.322191 14 H 2.210269 3.561629 3.917978 3.416821 2.086201 15 C 3.395987 3.686263 3.576606 3.399258 3.102190 16 H 3.832717 4.340428 4.082008 3.555782 2.957476 17 C 3.686734 3.396003 3.007964 3.102047 3.399176 18 H 4.340918 3.833109 3.018302 2.957360 3.555471 19 C 3.153873 3.675549 4.141853 4.293401 3.884216 20 C 3.676486 3.153857 3.265776 3.883860 4.293490 21 O 3.331478 3.330803 3.931628 4.484954 4.485250 22 O 3.506015 4.392743 5.055493 5.130787 4.443888 23 O 4.393983 3.506411 3.578437 4.443435 5.130835 6 7 8 9 10 6 H 0.000000 7 H 2.528727 0.000000 8 H 2.508279 1.723375 0.000000 9 H 4.229334 2.864560 2.323618 0.000000 10 H 4.199843 2.253431 2.864717 1.723386 0.000000 11 H 2.416843 4.006531 4.158465 4.799853 4.649873 12 H 4.263545 4.650185 4.799636 4.158514 4.006402 13 C 3.917980 3.291533 3.347582 2.143973 2.103059 14 H 4.990115 4.200066 4.229089 2.508139 2.528838 15 C 4.248419 4.768731 3.636311 3.188787 4.447127 16 H 4.831034 5.389505 4.488778 3.739315 4.802491 17 C 3.388352 4.447072 3.188574 3.637280 4.769172 18 H 3.176497 4.802843 3.739691 4.489745 5.389890 19 C 4.845093 4.690658 3.391140 2.490938 4.106907 20 C 3.477162 4.106646 2.490688 3.392845 4.691653 21 O 4.398726 4.265356 2.665796 2.667223 4.266250 22 O 5.852146 5.315249 4.180303 2.657817 4.260907 23 O 3.446198 4.260964 2.658412 4.182376 5.316574 11 12 13 14 15 11 H 0.000000 12 H 2.472228 0.000000 13 C 3.373237 2.084626 0.000000 14 H 4.263550 2.416846 1.074493 0.000000 15 C 3.975037 3.542110 3.008045 3.388487 0.000000 16 H 4.000660 3.072359 3.018012 3.176080 1.061920 17 C 3.541895 3.974804 3.576789 4.248620 1.316309 18 H 3.072086 4.000020 4.082001 4.830928 2.150044 19 C 5.081841 4.493005 3.266239 3.477994 1.489586 20 C 4.492427 5.081824 4.142455 4.845886 2.285193 21 O 5.279689 5.280069 3.932357 4.399837 2.305940 22 O 5.971861 4.958036 3.578836 3.447121 2.438731 23 O 4.957190 5.971716 5.056191 5.853038 3.442260 16 17 18 19 20 16 H 0.000000 17 C 2.150043 0.000000 18 H 2.655163 1.061921 0.000000 19 C 2.241361 2.285188 3.328902 0.000000 20 C 3.328905 1.489586 2.241359 2.281555 0.000000 21 O 3.312073 2.305940 3.312074 1.393888 1.393896 22 O 2.830598 3.442256 4.462826 1.187689 3.411754 23 O 4.462829 2.438736 2.830604 3.411748 1.187686 21 22 23 21 O 0.000000 22 O 2.269958 0.000000 23 O 2.269959 4.483538 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): 1.1274737 0.8006017 0.6405373 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.9218820389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000259 0.000000 -0.000203 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.637880011 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.58D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-02 3.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-06 2.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.48D-09 1.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-11 9.04D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-13 6.04D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.002667589 -0.000020593 -0.001884020 2 6 0.002666089 0.000019308 -0.001884224 3 6 0.003224595 0.000150626 -0.002180382 4 6 0.000543402 0.000096253 -0.000552592 5 6 0.000543744 -0.000095339 -0.000551800 6 1 0.000403243 0.000004887 -0.000270088 7 1 0.000117107 0.000020729 -0.000206683 8 1 0.000202713 -0.000028894 -0.000036685 9 1 0.000202824 0.000028680 -0.000036865 10 1 0.000117485 -0.000020946 -0.000206607 11 1 -0.000004154 0.000005498 -0.000015246 12 1 -0.000004140 -0.000005360 -0.000015133 13 6 0.003225553 -0.000149804 -0.002178691 14 1 0.000403358 -0.000004765 -0.000269836 15 6 -0.004370611 -0.000002648 0.003279374 16 1 -0.000421860 0.000002036 0.000315384 17 6 -0.004371049 0.000000626 0.003280260 18 1 -0.000421939 -0.000002284 0.000315534 19 6 -0.001701978 -0.000029792 0.001178638 20 6 -0.001701972 0.000029838 0.001179534 21 8 -0.000935529 0.000000646 0.000769988 22 8 -0.000192599 0.000053538 -0.000015679 23 8 -0.000191869 -0.000052242 -0.000014182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371049 RMS 0.001340374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.002485689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 5.61066 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114124 -0.781995 -1.529484 2 6 0 1.113163 0.781172 -1.529998 3 6 0 1.742548 1.423314 -0.308454 4 6 0 2.372626 0.735026 0.627956 5 6 0 2.373304 -0.732935 0.628558 6 1 0 1.703620 2.496294 -0.267222 7 1 0 1.676904 1.127398 -2.390905 8 1 0 0.110587 1.159622 -1.671695 9 1 0 0.112059 -1.161805 -1.671195 10 1 0 1.678543 -1.128099 -2.389999 11 1 0 2.857986 1.237948 1.442687 12 1 0 2.859063 -1.234742 1.443738 13 6 0 1.743947 -1.422566 -0.307347 14 1 0 1.706034 -2.495550 -0.265262 15 6 0 -0.651323 -0.658057 1.403553 16 1 0 -0.168141 -1.327385 2.071805 17 6 0 -0.651675 0.658096 1.403459 18 1 0 -0.168853 1.327779 2.071617 19 6 0 -1.479759 -1.141067 0.263172 20 6 0 -1.480401 1.140507 0.263035 21 8 0 -1.935313 -0.000452 -0.395634 22 8 0 -1.745787 -2.242079 -0.093839 23 8 0 -1.747077 2.241319 -0.094101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563168 0.000000 3 C 2.597926 1.516787 0.000000 4 C 2.922282 2.499029 1.321970 0.000000 5 C 2.499017 2.922301 2.434185 1.467961 0.000000 6 H 3.562021 2.210178 1.074478 2.085901 3.417429 7 H 2.168998 1.085743 2.104395 3.122741 3.614273 8 H 2.190248 1.080954 2.142722 3.253537 3.740698 9 H 1.080959 2.190276 3.346401 3.740886 3.253617 10 H 1.085746 2.169003 3.293423 3.614006 3.122584 11 H 3.994375 3.477055 2.084480 1.073448 2.186802 12 H 3.477045 3.994394 3.373729 2.186802 1.073448 13 C 1.516782 2.597928 2.845881 2.434180 1.321968 14 H 2.210178 3.562017 3.919272 3.417427 2.085899 15 C 3.425620 3.713558 3.604676 3.418552 3.123235 16 H 3.861468 4.365861 4.108858 3.576833 2.982495 17 C 3.714036 3.425635 3.041137 3.123095 3.418471 18 H 4.366361 3.861862 3.054066 2.982387 3.576524 19 C 3.173449 3.692385 4.157652 4.300426 3.891809 20 C 3.693331 3.173430 3.285419 3.891452 4.300515 21 O 3.345966 3.345284 3.944791 4.488542 4.488840 22 O 3.517387 4.401840 5.064548 5.132784 4.445929 23 O 4.403092 3.517783 3.590621 4.445474 5.132832 6 7 8 9 10 6 H 0.000000 7 H 2.526781 0.000000 8 H 2.509381 1.723848 0.000000 9 H 4.229173 2.864817 2.321428 0.000000 10 H 4.200362 2.255498 2.864981 1.723858 0.000000 11 H 2.416564 4.012929 4.153759 4.795330 4.656044 12 H 4.264160 4.656361 4.795104 4.153813 4.012797 13 C 3.919274 3.293635 3.346193 2.142694 2.104383 14 H 4.991846 4.200591 4.228923 2.509239 2.526893 15 C 4.276351 4.796500 3.652618 3.207895 4.476635 16 H 4.857475 5.417189 4.502964 3.757124 4.832976 17 C 3.423094 4.476576 3.207670 3.653605 4.796951 18 H 3.215860 4.833330 3.757493 4.503952 5.417585 19 C 4.862676 4.706866 3.400894 2.505213 4.124847 20 C 3.501046 4.124578 2.504952 3.402619 4.707875 21 O 4.414983 4.277998 2.675782 2.677224 4.278906 22 O 5.863502 5.323975 4.184176 2.665828 4.270754 23 O 3.464433 4.270805 2.666418 4.186271 5.325317 11 12 13 14 15 11 H 0.000000 12 H 2.472690 0.000000 13 C 3.373728 2.084481 0.000000 14 H 4.264164 2.416567 1.074478 0.000000 15 C 3.988937 3.557666 3.041213 3.423223 0.000000 16 H 4.016737 3.093059 3.053769 3.215435 1.062086 17 C 3.557456 3.988701 3.604861 4.276553 1.316152 18 H 3.092795 4.016095 4.108853 4.857371 2.150030 19 C 5.085961 4.497542 3.285881 3.501877 1.489991 20 C 4.496963 5.085942 4.158257 4.863473 2.285384 21 O 5.280983 5.281363 3.945524 4.416097 2.306111 22 O 5.972121 4.958177 3.591021 3.465357 2.439091 23 O 4.957325 5.971973 5.065252 5.864401 3.442386 16 17 18 19 20 16 H 0.000000 17 C 2.150030 0.000000 18 H 2.655165 1.062087 0.000000 19 C 2.241921 2.285380 3.329286 0.000000 20 C 3.329289 1.489991 2.241919 2.281573 0.000000 21 O 3.312387 2.306111 3.312387 1.393756 1.393764 22 O 2.831192 3.442382 4.463162 1.187627 3.411697 23 O 4.463165 2.439096 2.831198 3.411691 1.187624 21 22 23 21 O 0.000000 22 O 2.269778 0.000000 23 O 2.269778 4.483398 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): 1.1243131 0.7946938 0.6376899 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.5446178521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000258 0.000000 -0.000203 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.638791493 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-06 2.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.50D-09 1.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-11 9.00D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-13 5.98D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002545311 -0.000018658 -0.001787621 2 6 0.002543615 0.000017297 -0.001787769 3 6 0.002900942 0.000115803 -0.001972388 4 6 0.000532571 0.000081917 -0.000557844 5 6 0.000532854 -0.000081074 -0.000557011 6 1 0.000354492 0.000002793 -0.000237834 7 1 0.000128465 0.000018877 -0.000187710 8 1 0.000195913 -0.000025574 -0.000052033 9 1 0.000196056 0.000025324 -0.000052236 10 1 0.000128881 -0.000019052 -0.000187627 11 1 -0.000005338 0.000004284 -0.000016397 12 1 -0.000005336 -0.000004150 -0.000016276 13 6 0.002901873 -0.000115182 -0.001970724 14 1 0.000354599 -0.000002698 -0.000237584 15 6 -0.004054852 -0.000006248 0.003008802 16 1 -0.000402239 0.000002388 0.000295520 17 6 -0.004055261 0.000004413 0.003009631 18 1 -0.000402312 -0.000002622 0.000295660 19 6 -0.001568611 -0.000027791 0.001093441 20 6 -0.001568668 0.000027925 0.001094345 21 8 -0.000845857 0.000000686 0.000715290 22 8 -0.000203804 0.000053709 0.000053363 23 8 -0.000203291 -0.000052368 0.000055002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055261 RMS 0.001238670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 68 Maximum DWI gradient std dev = 0.002409793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 5.89122 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124370 -0.782047 -1.536629 2 6 0 1.123402 0.781218 -1.537144 3 6 0 1.753832 1.423763 -0.316286 4 6 0 2.374843 0.735286 0.625751 5 6 0 2.375522 -0.733192 0.626356 6 1 0 1.719867 2.497014 -0.278243 7 1 0 1.683618 1.128388 -2.399926 8 1 0 0.119556 1.158561 -1.674540 9 1 0 0.121037 -1.160758 -1.674050 10 1 0 1.685277 -1.129096 -2.399014 11 1 0 2.857790 1.238149 1.441939 12 1 0 2.858866 -1.234936 1.442998 13 6 0 1.755235 -1.423013 -0.315172 14 1 0 1.722286 -2.496266 -0.276270 15 6 0 -0.667421 -0.657995 1.415497 16 1 0 -0.186982 -1.327401 2.085901 17 6 0 -0.667775 0.658027 1.415407 18 1 0 -0.187698 1.327784 2.085720 19 6 0 -1.485941 -1.141072 0.267506 20 6 0 -1.486583 1.140513 0.267372 21 8 0 -1.937802 -0.000450 -0.393553 22 8 0 -1.746456 -2.242000 -0.093610 23 8 0 -1.747744 2.241244 -0.093867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563266 0.000000 3 C 2.598280 1.516839 0.000000 4 C 2.922648 2.499266 1.321775 0.000000 5 C 2.499255 2.922666 2.434651 1.468478 0.000000 6 H 3.562359 2.210104 1.074463 2.085638 3.417955 7 H 2.169747 1.085708 2.105642 3.128425 3.619750 8 H 2.189664 1.081190 2.141505 3.249126 3.736607 9 H 1.081195 2.189691 3.345039 3.736804 3.249212 10 H 1.085711 2.169752 3.295382 3.619479 3.128265 11 H 3.994723 3.477330 2.084354 1.073439 2.187223 12 H 3.477321 3.994741 3.374146 2.187223 1.073439 13 C 1.516834 2.598281 2.846777 2.434647 1.321774 14 H 2.210103 3.562354 3.920360 3.417953 2.085637 15 C 3.455568 3.741186 3.632528 3.438066 3.144503 16 H 3.890987 4.392019 4.135960 3.598564 3.008286 17 C 3.741672 3.455581 3.073970 3.144368 3.437986 18 H 4.392530 3.891382 3.090046 3.008185 3.598258 19 C 3.193356 3.709532 4.173167 4.307518 3.899492 20 C 3.710490 3.193335 3.304721 3.899135 4.307609 21 O 3.360716 3.360026 3.957590 4.492126 4.492426 22 O 3.529221 4.411317 5.073403 5.134863 4.448095 23 O 4.412583 3.529617 3.602608 4.447638 5.134911 6 7 8 9 10 6 H 0.000000 7 H 2.525072 0.000000 8 H 2.510398 1.724351 0.000000 9 H 4.228928 2.865090 2.319319 0.000000 10 H 4.200898 2.257485 2.865261 1.724361 0.000000 11 H 2.416327 4.018788 4.149301 4.791029 4.661712 12 H 4.264674 4.662035 4.790792 4.149360 4.018652 13 C 3.920361 3.295599 3.344824 2.141478 2.105630 14 H 4.993281 4.201134 4.228671 2.510253 2.525186 15 C 4.303718 4.824521 3.669814 3.227962 4.506398 16 H 4.883790 5.445428 4.518283 3.776225 4.864066 17 C 3.457044 4.506334 3.227722 3.670823 4.824984 18 H 3.254876 4.864421 3.776584 4.519295 5.445836 19 C 4.879623 4.723531 3.411374 2.520398 4.143320 20 C 3.524076 4.143042 2.520125 3.413123 4.724557 21 O 4.430482 4.291211 2.686439 2.687900 4.292135 22 O 5.874329 5.333293 4.188693 2.674772 4.281382 23 O 3.481916 4.281425 2.675357 4.190816 5.334654 11 12 13 14 15 11 H 0.000000 12 H 2.473086 0.000000 13 C 3.374145 2.084355 0.000000 14 H 4.264677 2.416329 1.074463 0.000000 15 C 4.002896 3.573278 3.074042 3.457168 0.000000 16 H 4.033283 3.114332 3.089742 3.254443 1.062246 17 C 3.573073 4.002657 3.632714 4.303920 1.316023 18 H 3.114078 4.032639 4.135959 4.883686 2.150036 19 C 5.089989 4.501993 3.305182 3.524906 1.490377 20 C 4.501413 5.089969 4.173777 4.880425 2.285574 21 O 5.282127 5.282509 3.958328 4.431602 2.306273 22 O 5.972305 4.958258 3.603008 3.482841 2.439425 23 O 4.957403 5.972155 5.074113 5.875234 3.442509 16 17 18 19 20 16 H 0.000000 17 C 2.150035 0.000000 18 H 2.655185 1.062247 0.000000 19 C 2.242448 2.285570 3.329653 0.000000 20 C 3.329656 1.490376 2.242445 2.281585 0.000000 21 O 3.312681 2.306273 3.312682 1.393627 1.393635 22 O 2.831734 3.442505 4.463470 1.187567 3.411633 23 O 4.463473 2.439429 2.831740 3.411626 1.187564 21 22 23 21 O 0.000000 22 O 2.269609 0.000000 23 O 2.269609 4.483244 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): 1.1212338 0.7888063 0.6348180 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.1768585952 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000256 0.000000 -0.000203 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.639633756 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-06 2.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.53D-09 1.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.96D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-13 5.93D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002415066 -0.000016734 -0.001689518 2 6 0.002413187 0.000015292 -0.001689611 3 6 0.002607381 0.000088551 -0.001784259 4 6 0.000518262 0.000069882 -0.000557089 5 6 0.000518483 -0.000069103 -0.000556214 6 1 0.000311286 0.000001469 -0.000209457 7 1 0.000135995 0.000017044 -0.000170433 8 1 0.000187969 -0.000022546 -0.000064063 9 1 0.000188143 0.000022260 -0.000064290 10 1 0.000136447 -0.000017184 -0.000170344 11 1 -0.000006141 0.000003307 -0.000017453 12 1 -0.000006153 -0.000003176 -0.000017324 13 6 0.002608278 -0.000088112 -0.001782606 14 1 0.000311386 -0.000001397 -0.000209206 15 6 -0.003761292 -0.000008943 0.002761063 16 1 -0.000382672 0.000002851 0.000276017 17 6 -0.003761679 0.000007282 0.002761847 18 1 -0.000382741 -0.000003072 0.000276148 19 6 -0.001441533 -0.000025826 0.001012842 20 6 -0.001441654 0.000026043 0.001013760 21 8 -0.000746607 0.000000727 0.000653527 22 8 -0.000210848 0.000052453 0.000112442 23 8 -0.000210561 -0.000051066 0.000114222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761679 RMS 0.001143849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 68 Maximum DWI gradient std dev = 0.002368144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 6.17178 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134869 -0.782102 -1.543934 2 6 0 1.133892 0.781266 -1.544449 3 6 0 1.764806 1.424146 -0.323964 4 6 0 2.377167 0.735522 0.623374 5 6 0 2.377847 -0.733424 0.623982 6 1 0 1.735312 2.497611 -0.288764 7 1 0 1.691144 1.129333 -2.408745 8 1 0 0.128891 1.157541 -1.678154 9 1 0 0.130384 -1.159754 -1.677677 10 1 0 1.692828 -1.130047 -2.407827 11 1 0 2.857554 1.238323 1.441097 12 1 0 2.858630 -1.235102 1.442162 13 6 0 1.766212 -1.423394 -0.322843 14 1 0 1.737737 -2.496859 -0.286778 15 6 0 -0.683588 -0.657945 1.427369 16 1 0 -0.206332 -1.327426 2.100209 17 6 0 -0.683943 0.657970 1.427282 18 1 0 -0.207051 1.327798 2.100035 19 6 0 -1.492085 -1.141075 0.271847 20 6 0 -1.492727 1.140517 0.271717 21 8 0 -1.940154 -0.000448 -0.391516 22 8 0 -1.747195 -2.241917 -0.093181 23 8 0 -1.748483 2.241165 -0.093431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563368 0.000000 3 C 2.598591 1.516882 0.000000 4 C 2.922962 2.499456 1.321604 0.000000 5 C 2.499445 2.922978 2.435062 1.468946 0.000000 6 H 3.562653 2.210043 1.074448 2.085410 3.418413 7 H 2.170466 1.085675 2.106811 3.133602 3.624757 8 H 2.189114 1.081428 2.140357 3.244977 3.732745 9 H 1.081433 2.189140 3.343712 3.732953 3.245070 10 H 1.085677 2.170472 3.297206 3.624478 3.133437 11 H 3.995018 3.477556 2.084243 1.073430 2.187597 12 H 3.477547 3.995035 3.374500 2.187597 1.073430 13 C 1.516877 2.598591 2.847540 2.435058 1.321602 14 H 2.210042 3.562649 3.921275 3.418411 2.085409 15 C 3.485805 3.769119 3.660177 3.457800 3.165992 16 H 3.921221 4.418858 4.163309 3.620948 3.034808 17 C 3.769616 3.485815 3.106486 3.165861 3.457720 18 H 4.419381 3.921618 3.126223 3.034716 3.620644 19 C 3.213535 3.726939 4.188399 4.314660 3.907243 20 C 3.727910 3.213510 3.323673 3.906887 4.314752 21 O 3.375621 3.374920 3.969982 4.495655 4.495956 22 O 3.541474 4.421139 5.082068 5.137017 4.450375 23 O 4.422422 3.541869 3.614396 4.449916 5.137067 6 7 8 9 10 6 H 0.000000 7 H 2.523580 0.000000 8 H 2.511331 1.724875 0.000000 9 H 4.228616 2.865371 2.317295 0.000000 10 H 4.201445 2.259381 2.865550 1.724886 0.000000 11 H 2.416124 4.024137 4.145101 4.786959 4.666902 12 H 4.265103 4.667234 4.786710 4.145166 4.023997 13 C 3.921276 3.297430 3.343489 2.140331 2.106798 14 H 4.994472 4.201689 4.228351 2.511182 2.523696 15 C 4.330558 4.852782 3.687870 3.248950 4.536404 16 H 4.909998 5.474189 4.534695 3.796566 4.895728 17 C 3.490256 4.536334 3.248693 3.688905 4.853257 18 H 3.293569 4.896083 3.796914 4.535734 5.474610 19 C 4.895959 4.740598 3.422528 2.536414 4.162264 20 C 3.546277 4.161976 2.536126 3.424307 4.741643 21 O 4.445212 4.304875 2.697651 2.699135 4.305817 22 O 5.884661 5.343158 4.193823 2.684587 4.292738 23 O 3.498677 4.292771 2.685167 4.195977 5.344541 11 12 13 14 15 11 H 0.000000 12 H 2.473426 0.000000 13 C 3.374500 2.084244 0.000000 14 H 4.265106 2.416126 1.074448 0.000000 15 C 4.016928 3.588960 3.106553 3.490375 0.000000 16 H 4.050296 3.136166 3.125911 3.293126 1.062399 17 C 3.588761 4.016687 3.660366 4.330760 1.315916 18 H 3.135923 4.049648 4.163312 4.909896 2.150057 19 C 5.093922 4.506351 3.324133 3.547106 1.490743 20 C 4.505770 5.093900 4.189013 4.896766 2.285761 21 O 5.283089 5.283472 3.970724 4.446338 2.306427 22 O 5.972419 4.958283 3.614796 3.499603 2.439733 23 O 4.957423 5.972267 5.082786 5.885574 3.442627 16 17 18 19 20 16 H 0.000000 17 C 2.150056 0.000000 18 H 2.655224 1.062400 0.000000 19 C 2.242943 2.285757 3.330003 0.000000 20 C 3.330006 1.490742 2.242941 2.281592 0.000000 21 O 3.312960 2.306427 3.312961 1.393502 1.393510 22 O 2.832227 3.442623 4.463754 1.187509 3.411563 23 O 4.463757 2.439738 2.832233 3.411557 1.187506 21 22 23 21 O 0.000000 22 O 2.269454 0.000000 23 O 2.269454 4.483082 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): 1.1182342 0.7829503 0.6319268 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.8202526414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000252 0.000000 -0.000203 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.640411651 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.48D-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= 1.18D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-06 2.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.56D-09 1.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.93D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-13 5.93D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002279436 -0.000014866 -0.001591007 2 6 0.002277384 0.000013339 -0.001591044 3 6 0.002341530 0.000067254 -0.001614477 4 6 0.000500562 0.000059738 -0.000551085 5 6 0.000500716 -0.000059020 -0.000550166 6 1 0.000273154 0.000000666 -0.000184600 7 1 0.000140170 0.000015272 -0.000154698 8 1 0.000179182 -0.000019821 -0.000073089 9 1 0.000179387 0.000019501 -0.000073339 10 1 0.000140657 -0.000015381 -0.000154602 11 1 -0.000006659 0.000002519 -0.000018385 12 1 -0.000006685 -0.000002391 -0.000018248 13 6 0.002342385 -0.000066981 -0.001612824 14 1 0.000273244 -0.000000616 -0.000184346 15 6 -0.003488390 -0.000010981 0.002534307 16 1 -0.000363402 0.000003408 0.000257063 17 6 -0.003488762 0.000009479 0.002535056 18 1 -0.000363469 -0.000003617 0.000257186 19 6 -0.001320668 -0.000023932 0.000936865 20 6 -0.001320853 0.000024229 0.000937802 21 8 -0.000640759 0.000000768 0.000587930 22 8 -0.000214107 0.000050239 0.000161890 23 8 -0.000214053 -0.000048807 0.000163808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488762 RMS 0.001055470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 68 Maximum DWI gradient std dev = 0.002368136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 6.45234 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145578 -0.782157 -1.551380 2 6 0 1.144591 0.781314 -1.551895 3 6 0 1.775474 1.424472 -0.331497 4 6 0 2.379586 0.735736 0.620831 5 6 0 2.380266 -0.733635 0.621444 6 1 0 1.749995 2.498106 -0.298824 7 1 0 1.699408 1.130231 -2.417375 8 1 0 0.138542 1.156563 -1.682493 9 1 0 0.140050 -1.158795 -1.682031 10 1 0 1.701120 -1.130949 -2.416449 11 1 0 2.857287 1.238473 1.440153 12 1 0 2.858361 -1.235245 1.441227 13 6 0 1.776884 -1.423720 -0.330367 14 1 0 1.752425 -2.497352 -0.296822 15 6 0 -0.699830 -0.657905 1.439179 16 1 0 -0.226175 -1.327459 2.114715 17 6 0 -0.700188 0.657923 1.439096 18 1 0 -0.226898 1.327821 2.114548 19 6 0 -1.498175 -1.141076 0.276191 20 6 0 -1.498818 1.140519 0.276067 21 8 0 -1.942312 -0.000445 -0.389555 22 8 0 -1.747999 -2.241832 -0.092552 23 8 0 -1.749287 2.241085 -0.092795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563471 0.000000 3 C 2.598864 1.516917 0.000000 4 C 2.923230 2.499605 1.321452 0.000000 5 C 2.499595 2.923246 2.435425 1.469371 0.000000 6 H 3.562912 2.209995 1.074433 2.085210 3.418814 7 H 2.171152 1.085643 2.107902 3.138305 3.629323 8 H 2.188595 1.081667 2.139279 3.241092 3.729115 9 H 1.081671 2.188621 3.342428 3.729335 3.241192 10 H 1.085646 2.171158 3.298899 3.629035 3.138135 11 H 3.995268 3.477740 2.084145 1.073421 2.187931 12 H 3.477731 3.995284 3.374802 2.187931 1.073421 13 C 1.516912 2.598865 2.848193 2.435422 1.321451 14 H 2.209993 3.562908 3.922045 3.418812 2.085208 15 C 3.516307 3.797336 3.687643 3.477748 3.187698 16 H 3.952128 4.446341 4.190904 3.643962 3.062029 17 C 3.797845 3.516313 3.138709 3.187573 3.477669 18 H 4.446878 3.952525 3.162589 3.061946 3.643661 19 C 3.233925 3.744555 4.203343 4.321831 3.915037 20 C 3.745541 3.233896 3.342267 3.914682 4.321925 21 O 3.390572 3.389860 3.981920 4.499072 4.499375 22 O 3.554099 4.431271 5.090553 5.139239 4.452754 23 O 4.432574 3.554495 3.625986 4.452295 5.139291 6 7 8 9 10 6 H 0.000000 7 H 2.522280 0.000000 8 H 2.512182 1.725413 0.000000 9 H 4.228251 2.865653 2.315358 0.000000 10 H 4.201996 2.261181 2.865843 1.725424 0.000000 11 H 2.415950 4.029010 4.141160 4.783127 4.671645 12 H 4.265462 4.671987 4.782864 4.141232 4.028865 13 C 3.922045 3.299131 3.342195 2.139254 2.107888 14 H 4.995459 4.202250 4.227977 2.512029 2.522401 15 C 4.356914 4.881269 3.706750 3.270816 4.566640 16 H 4.936129 5.503449 4.552161 3.818095 4.927934 17 C 3.522788 4.566563 3.270539 3.707815 4.881758 18 H 3.331972 4.928288 3.818429 4.553232 5.503884 19 C 4.911710 4.758011 3.434301 2.553180 4.181615 20 C 3.567678 4.181314 2.552873 3.436114 4.759077 21 O 4.459161 4.318867 2.709300 2.710811 4.319831 22 O 5.894533 5.353524 4.199528 2.695207 4.304762 23 O 3.514752 4.304784 2.695779 4.201720 5.354932 11 12 13 14 15 11 H 0.000000 12 H 2.473718 0.000000 13 C 3.374801 2.084145 0.000000 14 H 4.265465 2.415952 1.074434 0.000000 15 C 4.031046 3.604726 3.138771 3.522900 0.000000 16 H 4.067774 3.158552 3.162269 3.331519 1.062545 17 C 3.604534 4.030801 3.687834 4.357118 1.315827 18 H 3.158320 4.067123 4.190911 4.936028 2.150092 19 C 5.097755 4.510607 3.342726 3.568505 1.491090 20 C 4.510027 5.097731 4.203964 4.912523 2.285944 21 O 5.283834 5.284218 3.982667 4.460294 2.306574 22 O 5.972467 4.958250 3.626384 3.515677 2.440017 23 O 4.957387 5.972313 5.091279 5.895456 3.442738 16 17 18 19 20 16 H 0.000000 17 C 2.150091 0.000000 18 H 2.655280 1.062546 0.000000 19 C 2.243411 2.285940 3.330338 0.000000 20 C 3.330340 1.491089 2.243408 2.281595 0.000000 21 O 3.313225 2.306574 3.313226 1.393382 1.393391 22 O 2.832675 3.442735 4.464018 1.187454 3.411490 23 O 4.464021 2.440021 2.832682 3.411484 1.187451 21 22 23 21 O 0.000000 22 O 2.269313 0.000000 23 O 2.269313 4.482917 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): 1.1153127 0.7771365 0.6290223 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.4764684028 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000247 0.000000 -0.000204 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.641129671 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.59D-09 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.90D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.30D-13 5.88D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002140751 -0.000013094 -0.001493220 2 6 0.002138532 0.000011480 -0.001493203 3 6 0.002101004 0.000050628 -0.001461489 4 6 0.000479623 0.000051165 -0.000540601 5 6 0.000479707 -0.000050503 -0.000539639 6 1 0.000239597 0.000000206 -0.000162894 7 1 0.000141469 0.000013590 -0.000140364 8 1 0.000169813 -0.000017396 -0.000079451 9 1 0.000170046 0.000017045 -0.000079725 10 1 0.000141991 -0.000013673 -0.000140260 11 1 -0.000006986 0.000001885 -0.000019164 12 1 -0.000007028 -0.000001759 -0.000019019 13 6 0.002101810 -0.000050507 -0.001459824 14 1 0.000239677 -0.000000176 -0.000162637 15 6 -0.003234680 -0.000012540 0.002326730 16 1 -0.000344605 0.000004045 0.000238774 17 6 -0.003235043 0.000011186 0.002327453 18 1 -0.000344670 -0.000004243 0.000238891 19 6 -0.001205923 -0.000022129 0.000865460 20 6 -0.001206175 0.000022502 0.000866420 21 8 -0.000531169 0.000000811 0.000521167 22 8 -0.000213779 0.000047395 0.000202270 23 8 -0.000213962 -0.000045917 0.000204325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235043 RMS 0.000973128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 68 Maximum DWI gradient std dev = 0.002415932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 6.73291 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156457 -0.782213 -1.558950 2 6 0 1.155457 0.781361 -1.559464 3 6 0 1.785843 1.424751 -0.338896 4 6 0 2.382086 0.735931 0.618131 5 6 0 2.382766 -0.733827 0.618750 6 1 0 1.763958 2.498517 -0.308462 7 1 0 1.708334 1.131080 -2.425826 8 1 0 0.148460 1.155626 -1.687505 9 1 0 0.149985 -1.157881 -1.687060 10 1 0 1.710078 -1.131802 -2.424892 11 1 0 2.856990 1.238603 1.439105 12 1 0 2.858061 -1.235368 1.440189 13 6 0 1.787258 -1.423999 -0.337758 14 1 0 1.766393 -2.497760 -0.306443 15 6 0 -0.716157 -0.657872 1.450939 16 1 0 -0.246505 -1.327501 2.129409 17 6 0 -0.716516 0.657883 1.450859 18 1 0 -0.247231 1.327851 2.129250 19 6 0 -1.504195 -1.141074 0.280536 20 6 0 -1.504840 1.140519 0.280417 21 8 0 -1.944220 -0.000442 -0.387694 22 8 0 -1.748861 -2.241746 -0.091727 23 8 0 -1.750150 2.241006 -0.091962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563575 0.000000 3 C 2.599106 1.516946 0.000000 4 C 2.923459 2.499721 1.321317 0.000000 5 C 2.499711 2.923474 2.435746 1.469758 0.000000 6 H 3.563140 2.209956 1.074420 2.085033 3.419165 7 H 2.171804 1.085614 2.108916 3.142572 3.633480 8 H 2.188105 1.081902 2.138270 3.237467 3.725717 9 H 1.081907 2.188130 3.341192 3.725951 3.237576 10 H 1.085617 2.171810 3.300467 3.633182 3.142395 11 H 3.995479 3.477888 2.084057 1.073411 2.188230 12 H 3.477879 3.995495 3.375060 2.188230 1.073411 13 C 1.516941 2.599106 2.848751 2.435743 1.321316 14 H 2.209954 3.563136 3.922693 3.419163 2.085032 15 C 3.547051 3.825815 3.714946 3.497908 3.209615 16 H 3.983671 4.474436 4.218750 3.667588 3.089920 17 C 3.826337 3.547052 3.170664 3.209495 3.497829 18 H 4.474989 3.984068 3.199144 3.089847 3.667289 19 C 3.254467 3.762328 4.217997 4.329007 3.922844 20 C 3.763332 3.254434 3.360495 3.922491 4.329102 21 O 3.405466 3.404740 3.993360 4.502316 4.502620 22 O 3.567051 4.441677 5.098865 5.141516 4.455215 23 O 4.443002 3.567448 3.637375 4.454757 5.141570 6 7 8 9 10 6 H 0.000000 7 H 2.521152 0.000000 8 H 2.512957 1.725957 0.000000 9 H 4.227846 2.865932 2.313507 0.000000 10 H 4.202546 2.262882 2.866133 1.725968 0.000000 11 H 2.415800 4.033443 4.137477 4.779532 4.675970 12 H 4.265763 4.676325 4.779253 4.137556 4.033292 13 C 3.922694 3.300710 3.340949 2.138247 2.108901 14 H 4.996278 4.202812 4.227560 2.512798 2.521277 15 C 4.382835 4.909970 3.726414 3.293516 4.597096 16 H 4.962215 5.533188 4.570640 3.840757 4.960662 17 C 3.554700 4.597009 3.293214 3.727514 4.910476 18 H 3.370130 4.961015 3.841074 4.571746 5.533638 19 C 4.926902 4.775711 3.446634 2.570609 4.201307 20 C 3.588310 4.200991 2.570281 3.448486 4.776802 21 O 4.472320 4.333067 2.721269 2.722813 4.334056 22 O 5.903978 5.364342 4.205766 2.706561 4.317395 23 O 3.530175 4.317403 2.707125 4.208002 5.365778 11 12 13 14 15 11 H 0.000000 12 H 2.473972 0.000000 13 C 3.375059 2.084058 0.000000 14 H 4.265765 2.415802 1.074420 0.000000 15 C 4.045261 3.620587 3.170721 3.554804 0.000000 16 H 4.085718 3.181484 3.198814 3.369665 1.062684 17 C 3.620403 4.045011 3.715140 4.383039 1.315755 18 H 3.181266 4.085062 4.218761 4.962114 2.150137 19 C 5.101478 4.514749 3.360952 3.589135 1.491419 20 C 4.514171 5.101452 4.218626 4.927722 2.286122 21 O 5.284320 5.284704 3.994112 4.473460 2.306713 22 O 5.972448 4.958154 3.637771 3.531098 2.440277 23 O 4.957289 5.972292 5.099601 5.904912 3.442844 16 17 18 19 20 16 H 0.000000 17 C 2.150137 0.000000 18 H 2.655351 1.062685 0.000000 19 C 2.243851 2.286119 3.330659 0.000000 20 C 3.330661 1.491418 2.243849 2.281593 0.000000 21 O 3.313477 2.306713 3.313478 1.393268 1.393276 22 O 2.833083 3.442841 4.464264 1.187401 3.411416 23 O 4.464267 2.440282 2.833090 3.411409 1.187398 21 22 23 21 O 0.000000 22 O 2.269187 0.000000 23 O 2.269187 4.482753 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): 1.1124672 0.7713757 0.6261105 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.1471983257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000241 0.000000 -0.000205 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.641791983 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.43D-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= 1.19D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 2.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.63D-09 1.45D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.87D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.28D-13 5.83D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.002001057 -0.000011452 -0.001397130 2 6 0.001998675 0.000009747 -0.001397057 3 6 0.001883470 0.000037655 -0.001323748 4 6 0.000455665 0.000043908 -0.000526392 5 6 0.000455675 -0.000043297 -0.000525382 6 1 0.000210120 -0.000000036 -0.000143975 7 1 0.000140364 0.000012019 -0.000127307 8 1 0.000160078 -0.000015260 -0.000083501 9 1 0.000160340 0.000014879 -0.000083801 10 1 0.000140920 -0.000012079 -0.000127195 11 1 -0.000007215 0.000001371 -0.000019772 12 1 -0.000007273 -0.000001247 -0.000019619 13 6 0.001884217 -0.000037672 -0.001322063 14 1 0.000210189 0.000000049 -0.000143713 15 6 -0.002998783 -0.000013757 0.002136623 16 1 -0.000326405 0.000004753 0.000221212 17 6 -0.002999147 0.000012537 0.002137329 18 1 -0.000326470 -0.000004942 0.000221324 19 6 -0.001097198 -0.000020427 0.000798526 20 6 -0.001097519 0.000020872 0.000799513 21 8 -0.000420457 0.000000854 0.000455394 22 8 -0.000209941 0.000044152 0.000234274 23 8 -0.000210362 -0.000042627 0.000236462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999147 RMS 0.000896450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.002517106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.01347 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167464 -0.782269 -1.566629 2 6 0 1.166451 0.781407 -1.567142 3 6 0 1.795920 1.424989 -0.346173 4 6 0 2.384649 0.736110 0.615285 5 6 0 2.385329 -0.734001 0.615910 6 1 0 1.777243 2.498857 -0.317716 7 1 0 1.717843 1.131880 -2.434111 8 1 0 0.158598 1.154728 -1.693139 9 1 0 0.160144 -1.157010 -1.692715 10 1 0 1.719626 -1.132604 -2.433167 11 1 0 2.856661 1.238718 1.437951 12 1 0 2.857728 -1.235474 1.439046 13 6 0 1.797339 -1.424238 -0.345025 14 1 0 1.779683 -2.498099 -0.315680 15 6 0 -0.732575 -0.657845 1.462660 16 1 0 -0.267318 -1.327549 2.144284 17 6 0 -0.732936 0.657850 1.462584 18 1 0 -0.268048 1.327887 2.144133 19 6 0 -1.510129 -1.141071 0.284879 20 6 0 -1.510776 1.140519 0.284765 21 8 0 -1.945821 -0.000438 -0.385957 22 8 0 -1.749770 -2.241663 -0.090711 23 8 0 -1.751062 2.240929 -0.090936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563676 0.000000 3 C 2.599319 1.516969 0.000000 4 C 2.923655 2.499809 1.321196 0.000000 5 C 2.499799 2.923669 2.436031 1.470111 0.000000 6 H 3.563341 2.209925 1.074407 2.084877 3.419473 7 H 2.172420 1.085587 2.109856 3.146439 3.637262 8 H 2.187641 1.082133 2.137330 3.234094 3.722544 9 H 1.082138 2.187666 3.340009 3.722793 3.234213 10 H 1.085590 2.172427 3.301916 3.636950 3.146254 11 H 3.995657 3.478006 2.083978 1.073401 2.188499 12 H 3.477998 3.995672 3.375279 2.188499 1.073401 13 C 1.516964 2.599319 2.849228 2.436028 1.321195 14 H 2.209923 3.563337 3.923241 3.419472 2.084876 15 C 3.578019 3.854536 3.742107 3.518272 3.231735 16 H 4.015819 4.503118 4.246857 3.691808 3.118455 17 C 3.855074 3.578013 3.202377 3.231621 3.518194 18 H 4.503688 4.016216 3.235895 3.118393 3.691512 19 C 3.275107 3.780209 4.232357 4.336158 3.930633 20 C 3.781236 3.275067 3.378349 3.930282 4.336256 21 O 3.420203 3.419462 4.004254 4.505326 4.505631 22 O 3.580282 4.452319 5.107007 5.143829 4.457735 23 O 4.453671 3.580680 3.648559 4.457278 5.143887 6 7 8 9 10 6 H 0.000000 7 H 2.520175 0.000000 8 H 2.513659 1.726502 0.000000 9 H 4.227410 2.866202 2.311739 0.000000 10 H 4.203089 2.264484 2.866416 1.726514 0.000000 11 H 2.415669 4.037472 4.134044 4.776168 4.679911 12 H 4.266016 4.680283 4.775872 4.134131 4.037313 13 C 3.923242 3.302171 3.339753 2.137308 2.109840 14 H 4.996957 4.203370 4.227110 2.513494 2.520305 15 C 4.408367 4.938875 3.746822 3.317002 4.627759 16 H 4.988292 5.563394 4.590089 3.864501 4.993897 17 C 3.586053 4.627662 3.316671 3.747962 4.939399 18 H 3.408092 4.994247 3.864798 4.591238 5.563860 19 C 4.941559 4.793643 3.459465 2.588618 4.221275 20 C 3.608204 4.220941 2.588265 3.461364 4.794762 21 O 4.484679 4.347357 2.733443 2.735025 4.348376 22 O 5.913027 5.375561 4.212495 2.718577 4.330568 23 O 3.544981 4.330561 2.719133 4.214783 5.377029 11 12 13 14 15 11 H 0.000000 12 H 2.474193 0.000000 13 C 3.375279 2.083979 0.000000 14 H 4.266018 2.415671 1.074407 0.000000 15 C 4.059579 3.636549 3.202429 3.586149 0.000000 16 H 4.104129 3.204957 3.235555 3.407613 1.062817 17 C 3.636375 4.059323 3.742303 4.408570 1.315695 18 H 3.204755 4.103468 4.246873 4.988192 2.150192 19 C 5.105078 4.518759 3.378802 3.609025 1.491731 20 C 4.518183 5.105050 4.232994 4.942388 2.286295 21 O 5.284504 5.284887 4.005013 4.485826 2.306845 22 O 5.972358 4.957984 3.648950 3.545900 2.440517 23 O 4.957119 5.972200 5.107755 5.913972 3.442945 16 17 18 19 20 16 H 0.000000 17 C 2.150191 0.000000 18 H 2.655436 1.062817 0.000000 19 C 2.244268 2.286292 3.330967 0.000000 20 C 3.330969 1.491730 2.244265 2.281590 0.000000 21 O 3.313717 2.306845 3.313718 1.393159 1.393168 22 O 2.833456 3.442942 4.464495 1.187350 3.411343 23 O 4.464498 2.440521 2.833462 3.411336 1.187346 21 22 23 21 O 0.000000 22 O 2.269074 0.000000 23 O 2.269074 4.482593 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): 1.1096959 0.7656781 0.6231981 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.8341721218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000233 0.000000 -0.000206 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.642402459 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.41D-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= 1.20D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-06 2.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.66D-09 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.85D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-13 5.78D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.001862105 -0.000009959 -0.001303545 2 6 0.001859560 0.000008161 -0.001303413 3 6 0.001686687 0.000027538 -0.001199761 4 6 0.000428970 0.000037758 -0.000509162 5 6 0.000428899 -0.000037195 -0.000508103 6 1 0.000184247 -0.000000145 -0.000127500 7 1 0.000137299 0.000010572 -0.000115415 8 1 0.000150161 -0.000013394 -0.000085589 9 1 0.000150453 0.000012983 -0.000085917 10 1 0.000137892 -0.000010612 -0.000115293 11 1 -0.000007422 0.000000954 -0.000020197 12 1 -0.000007498 -0.000000831 -0.000020037 13 6 0.001687364 -0.000027683 -0.001198045 14 1 0.000184302 0.000000142 -0.000127232 15 6 -0.002779422 -0.000014729 0.001962402 16 1 -0.000308884 0.000005526 0.000204400 17 6 -0.002779793 0.000013633 0.001963099 18 1 -0.000308952 -0.000005706 0.000204509 19 6 -0.000994383 -0.000018829 0.000735933 20 6 -0.000994776 0.000019343 0.000736952 21 8 -0.000310950 0.000000898 0.000392326 22 8 -0.000202599 0.000040685 0.000258637 23 8 -0.000203260 -0.000039111 0.000260956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779793 RMS 0.000825092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 68 Maximum DWI gradient std dev = 0.002677335 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.29404 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178563 -0.782324 -1.574402 2 6 0 1.177534 0.781450 -1.574914 3 6 0 1.805709 1.425193 -0.353341 4 6 0 2.387254 0.736273 0.612301 5 6 0 2.387933 -0.734161 0.612932 6 1 0 1.789892 2.499139 -0.326628 7 1 0 1.727860 1.132631 -2.442243 8 1 0 0.168910 1.153868 -1.699341 9 1 0 0.170481 -1.156181 -1.698942 10 1 0 1.729686 -1.133357 -2.441288 11 1 0 2.856294 1.238820 1.436689 12 1 0 2.857355 -1.235567 1.437797 13 6 0 1.807132 -1.424444 -0.352183 14 1 0 1.792336 -2.498382 -0.324571 15 6 0 -0.749095 -0.657824 1.474353 16 1 0 -0.288616 -1.327603 2.159337 17 6 0 -0.749459 0.657822 1.474282 18 1 0 -0.289351 1.327930 2.159195 19 6 0 -1.515958 -1.141067 0.289218 20 6 0 -1.516608 1.140518 0.289111 21 8 0 -1.947063 -0.000434 -0.384362 22 8 0 -1.750713 -2.241583 -0.089510 23 8 0 -1.752008 2.240857 -0.089724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563774 0.000000 3 C 2.599507 1.516988 0.000000 4 C 2.923822 2.499875 1.321087 0.000000 5 C 2.499865 2.923836 2.436284 1.470434 0.000000 6 H 3.563518 2.209900 1.074395 2.084737 3.419745 7 H 2.173000 1.085563 2.110726 3.149942 3.640701 8 H 2.187201 1.082358 2.136456 3.230963 3.719587 9 H 1.082363 2.187225 3.338878 3.719853 3.231092 10 H 1.085566 2.173008 3.303253 3.640373 3.149747 11 H 3.995806 3.478099 2.083907 1.073391 2.188742 12 H 3.478091 3.995821 3.375468 2.188742 1.073391 13 C 1.516983 2.599507 2.849638 2.436281 1.321085 14 H 2.209898 3.563515 3.923704 3.419744 2.084736 15 C 3.609193 3.883483 3.769145 3.538831 3.254047 16 H 4.048549 4.532365 4.275235 3.716609 3.147612 17 C 3.884039 3.609180 3.233875 3.253941 3.538753 18 H 4.532955 4.048945 3.272854 3.147563 3.716315 19 C 3.295788 3.798152 4.246416 4.343253 3.938366 20 C 3.799203 3.295742 3.395817 3.938020 4.343354 21 O 3.434688 3.433928 4.014558 4.508035 4.508342 22 O 3.593744 4.463159 5.114978 5.146157 4.460285 23 O 4.464542 3.594144 3.659530 4.459832 5.146219 6 7 8 9 10 6 H 0.000000 7 H 2.519329 0.000000 8 H 2.514295 1.727043 0.000000 9 H 4.226950 2.866459 2.310050 0.000000 10 H 4.203622 2.265989 2.866689 1.727055 0.000000 11 H 2.415554 4.041132 4.130851 4.773029 4.683500 12 H 4.266229 4.683891 4.772711 4.130948 4.040964 13 C 3.923704 3.303524 3.338608 2.136435 2.110709 14 H 4.997522 4.203921 4.226634 2.514123 2.519466 15 C 4.433555 4.967974 3.767931 3.341225 4.658620 16 H 5.014397 5.594056 4.610469 3.889277 5.027626 17 C 3.616909 4.658510 3.340860 3.769118 4.968518 18 H 3.445911 5.027973 3.889550 4.611667 5.594541 19 C 4.955705 4.811750 3.472733 2.607122 4.241454 20 C 3.627386 4.241100 2.606739 3.474687 4.812901 21 O 4.496225 4.361625 2.745711 2.747338 4.362677 22 O 5.921703 5.387128 4.219669 2.731182 4.344215 23 O 3.559199 4.344190 2.731728 4.222015 5.388633 11 12 13 14 15 11 H 0.000000 12 H 2.474388 0.000000 13 C 3.375467 2.083907 0.000000 14 H 4.266230 2.415556 1.074395 0.000000 15 C 4.074004 3.652616 3.233920 3.616995 0.000000 16 H 4.123009 3.228966 3.272502 3.445415 1.062943 17 C 3.652454 4.073740 3.769345 4.433759 1.315647 18 H 3.228783 4.122340 4.275257 5.014297 2.150254 19 C 5.108535 4.522613 3.396267 3.628202 1.492028 20 C 4.522042 5.108504 4.247062 4.956542 2.286463 21 O 5.284337 5.284719 4.015324 4.497380 2.306971 22 O 5.972186 4.957724 3.659915 3.560112 2.440737 23 O 4.956860 5.972024 5.115740 5.922661 3.443040 16 17 18 19 20 16 H 0.000000 17 C 2.150253 0.000000 18 H 2.655533 1.062943 0.000000 19 C 2.244662 2.286460 3.331264 0.000000 20 C 3.331266 1.492026 2.244659 2.281585 0.000000 21 O 3.313945 2.306971 3.313946 1.393056 1.393065 22 O 2.833796 3.443038 4.464714 1.187300 3.411271 23 O 4.464717 2.440741 2.833803 3.411264 1.187297 21 22 23 21 O 0.000000 22 O 2.268974 0.000000 23 O 2.268974 4.482440 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): 1.1069967 0.7600541 0.6202922 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.5391772182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000224 0.000000 -0.000207 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.642964707 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.40D-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= 1.20D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.69D-09 1.49D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.83D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-13 5.72D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001725356 -0.000008628 -0.001213113 2 6 0.001722641 0.000006733 -0.001212919 3 6 0.001508543 0.000019651 -0.001088114 4 6 0.000399866 0.000032546 -0.000489562 5 6 0.000399705 -0.000032027 -0.000488450 6 1 0.000161533 -0.000000178 -0.000113150 7 1 0.000132684 0.000009255 -0.000104586 8 1 0.000140210 -0.000011772 -0.000086050 9 1 0.000140532 0.000011333 -0.000086408 10 1 0.000133315 -0.000009276 -0.000104454 11 1 -0.000007668 0.000000613 -0.000020439 12 1 -0.000007762 -0.000000490 -0.000020272 13 6 0.001509140 -0.000019914 -0.001086359 14 1 0.000161573 0.000000161 -0.000112874 15 6 -0.002575418 -0.000015533 0.001802621 16 1 -0.000292096 0.000006359 0.000188337 17 6 -0.002575803 0.000014550 0.001803317 18 1 -0.000292167 -0.000006532 0.000188443 19 6 -0.000897354 -0.000017336 0.000677531 20 6 -0.000897822 0.000017917 0.000678586 21 8 -0.000204633 0.000000942 0.000333286 22 8 -0.000191736 0.000037136 0.000276090 23 8 -0.000192638 -0.000035511 0.000278540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575803 RMS 0.000758736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.002903188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.57461 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189715 -0.782377 -1.582258 2 6 0 1.188667 0.781490 -1.582768 3 6 0 1.815214 1.425368 -0.360411 4 6 0 2.389877 0.736422 0.609188 5 6 0 2.390555 -0.734307 0.609827 6 1 0 1.801943 2.499374 -0.335234 7 1 0 1.738309 1.133336 -2.450234 8 1 0 0.179354 1.153043 -1.706062 9 1 0 0.180953 -1.155392 -1.705693 10 1 0 1.740186 -1.134062 -2.449267 11 1 0 2.855876 1.238911 1.435320 12 1 0 2.856929 -1.235649 1.436445 13 6 0 1.816641 -1.424620 -0.359241 14 1 0 1.804389 -2.498618 -0.333155 15 6 0 -0.765727 -0.657808 1.486032 16 1 0 -0.310406 -1.327662 2.174566 17 6 0 -0.766093 0.657800 1.485965 18 1 0 -0.311146 1.327977 2.174433 19 6 0 -1.521665 -1.141062 0.293552 20 6 0 -1.522318 1.140518 0.293452 21 8 0 -1.947894 -0.000429 -0.382924 22 8 0 -1.751672 -2.241509 -0.088132 23 8 0 -1.752973 2.240790 -0.088334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563868 0.000000 3 C 2.599672 1.517002 0.000000 4 C 2.923965 2.499922 1.320987 0.000000 5 C 2.499912 2.923978 2.436508 1.470729 0.000000 6 H 3.563675 2.209881 1.074383 2.084611 3.419985 7 H 2.173545 1.085541 2.111529 3.153117 3.643829 8 H 2.186781 1.082574 2.135644 3.228060 3.716832 9 H 1.082579 2.186804 3.337800 3.717120 3.228202 10 H 1.085544 2.173553 3.304486 3.643481 3.152910 11 H 3.995932 3.478172 2.083841 1.073380 2.188962 12 H 3.478163 3.995947 3.375629 2.188962 1.073380 13 C 1.516997 2.599672 2.849988 2.436505 1.320986 14 H 2.209878 3.563672 3.924095 3.419983 2.084610 15 C 3.640559 3.912642 3.796081 3.559574 3.276539 16 H 4.081840 4.562160 4.303898 3.741975 3.177368 17 C 3.913219 3.640537 3.265182 3.276441 3.559495 18 H 4.562774 4.082236 3.310035 3.177335 3.741684 19 C 3.316459 3.816109 4.260164 4.350257 3.946004 20 C 3.817189 3.316405 3.412887 3.945663 4.350361 21 O 3.448831 3.448049 4.024225 4.510376 4.510684 22 O 3.607386 4.474154 5.122772 5.148472 4.462830 23 O 4.475574 3.607788 3.670273 4.462384 5.148539 6 7 8 9 10 6 H 0.000000 7 H 2.518597 0.000000 8 H 2.514870 1.727577 0.000000 9 H 4.226473 2.866701 2.308435 0.000000 10 H 4.204142 2.267399 2.866950 1.727590 0.000000 11 H 2.415452 4.044458 4.127884 4.770101 4.686767 12 H 4.266408 4.687182 4.769760 4.127992 4.044279 13 C 3.924095 3.304774 3.337512 2.135625 2.111511 14 H 4.997993 4.204460 4.226138 2.514689 2.518743 15 C 4.458445 4.997257 3.789700 3.366140 4.689669 16 H 5.040567 5.625168 4.631742 3.915038 5.061841 17 C 3.647323 4.689544 3.365735 3.790942 4.997825 18 H 3.483639 5.062183 3.915282 4.632997 5.625674 19 C 4.969358 4.829977 3.486379 2.626041 4.261781 20 C 3.645880 4.261402 2.625624 3.488397 4.831165 21 O 4.506946 4.375761 2.757966 2.759646 4.376852 22 O 5.930026 5.398988 4.227238 2.744302 4.358265 23 O 3.572849 4.358219 2.744836 4.229654 5.400536 11 12 13 14 15 11 H 0.000000 12 H 2.474560 0.000000 13 C 3.375628 2.083842 0.000000 14 H 4.266410 2.415453 1.074384 0.000000 15 C 4.088535 3.668787 3.265219 3.647398 0.000000 16 H 4.142357 3.253506 3.309669 3.483124 1.063062 17 C 3.668639 4.088262 3.796284 4.458648 1.315608 18 H 3.253344 4.141679 4.303926 5.040467 2.150321 19 C 5.111827 4.526283 3.413332 3.646691 1.492309 20 C 4.525718 5.111791 4.260820 4.970203 2.286625 21 O 5.283766 5.284146 4.024998 4.508109 2.307089 22 O 5.971912 4.957348 3.670649 3.573753 2.440940 23 O 4.956488 5.971748 5.123551 5.930999 3.443131 16 17 18 19 20 16 H 0.000000 17 C 2.150321 0.000000 18 H 2.655639 1.063063 0.000000 19 C 2.245035 2.286622 3.331550 0.000000 20 C 3.331552 1.492307 2.245032 2.281580 0.000000 21 O 3.314162 2.307090 3.314164 1.392959 1.392968 22 O 2.834108 3.443129 4.464924 1.187253 3.411204 23 O 4.464926 2.440944 2.834115 3.411197 1.187249 21 22 23 21 O 0.000000 22 O 2.268886 0.000000 23 O 2.268885 4.482299 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): 1.1043677 0.7545145 0.6174003 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.2640865883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000212 0.000000 -0.000207 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.643482093 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.72D-09 1.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 8.80D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-13 5.67D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.001591991 -0.000007460 -0.001126336 2 6 0.001589095 0.000005467 -0.001126075 3 6 0.001347080 0.000013505 -0.000987495 4 6 0.000368712 0.000028130 -0.000468175 5 6 0.000368453 -0.000027652 -0.000467003 6 1 0.000141572 -0.000000171 -0.000100639 7 1 0.000126886 0.000008068 -0.000094729 8 1 0.000130344 -0.000010368 -0.000085192 9 1 0.000130700 0.000009900 -0.000085584 10 1 0.000127559 -0.000008071 -0.000094583 11 1 -0.000007996 0.000000333 -0.000020504 12 1 -0.000008113 -0.000000210 -0.000020328 13 6 0.001347585 -0.000013877 -0.000985690 14 1 0.000141593 0.000000140 -0.000100353 15 6 -0.002385691 -0.000016227 0.001655977 16 1 -0.000276069 0.000007249 0.000173004 17 6 -0.002386098 0.000015348 0.001656679 18 1 -0.000276144 -0.000007416 0.000173108 19 6 -0.000805977 -0.000015951 0.000623161 20 6 -0.000806523 0.000016596 0.000624255 21 8 -0.000103134 0.000000988 0.000279255 22 8 -0.000177341 0.000033632 0.000287334 23 8 -0.000178486 -0.000031953 0.000289915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386098 RMS 0.000697089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003202674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 7.85517 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200885 -0.782429 -1.590186 2 6 0 1.199816 0.781527 -1.590694 3 6 0 1.824435 1.425516 -0.367396 4 6 0 2.392493 0.736559 0.605955 5 6 0 2.393168 -0.734440 0.606603 6 1 0 1.813426 2.499569 -0.343571 7 1 0 1.749117 1.133997 -2.458098 8 1 0 0.189885 1.152250 -1.713254 9 1 0 0.191519 -1.154640 -1.712920 10 1 0 1.751054 -1.134722 -2.457116 11 1 0 2.855391 1.238993 1.433849 12 1 0 2.856434 -1.235720 1.434990 13 6 0 1.825865 -1.424772 -0.366213 14 1 0 1.815874 -2.498814 -0.341466 15 6 0 -0.782480 -0.657796 1.497707 16 1 0 -0.332695 -1.327726 2.189971 17 6 0 -0.782849 0.657781 1.497645 18 1 0 -0.333441 1.328029 2.189849 19 6 0 -1.527230 -1.141057 0.297879 20 6 0 -1.527887 1.140518 0.297787 21 8 0 -1.948264 -0.000423 -0.381651 22 8 0 -1.752626 -2.241440 -0.086587 23 8 0 -1.753933 2.240731 -0.086774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563956 0.000000 3 C 2.599817 1.517013 0.000000 4 C 2.924087 2.499954 1.320896 0.000000 5 C 2.499944 2.924100 2.436707 1.470999 0.000000 6 H 3.563813 2.209865 1.074373 2.084496 3.420196 7 H 2.174056 1.085521 2.112271 3.155996 3.646676 8 H 2.186378 1.082781 2.134891 3.225369 3.714268 9 H 1.082786 2.186400 3.336773 3.714579 3.225525 10 H 1.085525 2.174065 3.305621 3.646305 3.155774 11 H 3.996038 3.478227 2.083781 1.073370 2.189161 12 H 3.478219 3.996053 3.375767 2.189161 1.073370 13 C 1.517008 2.599817 2.850289 2.436705 1.320894 14 H 2.209863 3.563810 3.924426 3.420195 2.084495 15 C 3.672105 3.942000 3.822931 3.580488 3.299194 16 H 4.115678 4.592490 4.332860 3.767894 3.207705 17 C 3.942602 3.672072 3.296320 3.299108 3.580408 18 H 4.593131 4.116072 3.347452 3.207689 3.767605 19 C 3.337067 3.834034 4.273587 4.357129 3.953501 20 C 3.835149 3.337004 3.429541 3.953166 4.357236 21 O 3.462547 3.461739 4.033207 4.512280 4.512589 22 O 3.621153 4.485262 5.130378 5.150737 4.465330 23 O 4.486724 3.621558 3.680767 4.464891 5.150812 6 7 8 9 10 6 H 0.000000 7 H 2.517964 0.000000 8 H 2.515390 1.728100 0.000000 9 H 4.225984 2.866925 2.306890 0.000000 10 H 4.204644 2.268720 2.867197 1.728113 0.000000 11 H 2.415359 4.047482 4.125130 4.767373 4.689743 12 H 4.266560 4.690186 4.767004 4.125250 4.047290 13 C 3.924426 3.305930 3.336464 2.134872 2.112251 14 H 4.998384 4.204986 4.225625 2.515198 2.518120 15 C 4.483077 5.026718 3.812090 3.391704 4.720898 16 H 5.066839 5.656727 4.653873 3.941741 5.096536 17 C 3.677350 4.720756 3.391251 3.813397 5.027313 18 H 3.521330 5.096872 3.941951 4.655194 5.657256 19 C 4.982529 4.848271 3.500343 2.645297 4.282194 20 C 3.663705 4.281787 2.644838 3.502435 4.849502 21 O 4.516827 4.389666 2.770109 2.771852 4.390802 22 O 5.938007 5.411085 4.235153 2.757860 4.372643 23 O 3.585944 4.372573 2.758380 4.237650 5.412683 11 12 13 14 15 11 H 0.000000 12 H 2.474714 0.000000 13 C 3.375766 2.083782 0.000000 14 H 4.266561 2.415361 1.074374 0.000000 15 C 4.103168 3.685054 3.296348 3.677411 0.000000 16 H 4.162170 3.278567 3.347069 3.520791 1.063176 17 C 3.684924 4.102884 3.823138 4.483279 1.315577 18 H 3.278431 4.161481 4.332893 5.066738 2.150394 19 C 5.114922 4.529734 3.429979 3.664507 1.492575 20 C 4.529178 5.114881 4.274256 4.983385 2.286782 21 O 5.282735 5.283112 4.033988 4.517998 2.307202 22 O 5.971512 4.956824 3.681132 3.586836 2.441127 23 O 4.955970 5.971345 5.131175 5.938996 3.443219 16 17 18 19 20 16 H 0.000000 17 C 2.150393 0.000000 18 H 2.655754 1.063176 0.000000 19 C 2.245389 2.286780 3.331826 0.000000 20 C 3.331827 1.492574 2.245386 2.281576 0.000000 21 O 3.314368 2.307202 3.314370 1.392867 1.392876 22 O 2.834395 3.443217 4.465126 1.187207 3.411142 23 O 4.465128 2.441131 2.834402 3.411135 1.187203 21 22 23 21 O 0.000000 22 O 2.268808 0.000000 23 O 2.268808 4.482171 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): 1.1018068 0.7490704 0.6145307 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.0108927641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000198 0.000000 -0.000208 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.643957772 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.51D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.74D-09 1.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-11 8.78D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-13 5.61D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.60D-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 0.001462941 -0.000006454 -0.001043581 2 6 0.001459848 0.000004358 -0.001043245 3 6 0.001200510 0.000008718 -0.000896708 4 6 0.000335888 0.000024392 -0.000445516 5 6 0.000335519 -0.000023953 -0.000444278 6 1 0.000123997 -0.000000145 -0.000089710 7 1 0.000120228 0.000007007 -0.000085758 8 1 0.000120660 -0.000009155 -0.000083297 9 1 0.000121052 0.000008658 -0.000083727 10 1 0.000120946 -0.000006993 -0.000085597 11 1 -0.000008438 0.000000101 -0.000020403 12 1 -0.000008578 0.000000023 -0.000020219 13 6 0.001200906 -0.000009194 -0.000894841 14 1 0.000123998 0.000000101 -0.000089413 15 6 -0.002209258 -0.000016857 0.001521301 16 1 -0.000260815 0.000008196 0.000158371 17 6 -0.002209694 0.000016074 0.001522014 18 1 -0.000260897 -0.000008359 0.000158475 19 6 -0.000720099 -0.000014677 0.000572653 20 6 -0.000720728 0.000015385 0.000573791 21 8 -0.000007727 0.000001036 0.000230910 22 8 -0.000159434 0.000030291 0.000293033 23 8 -0.000160825 -0.000028554 0.000295746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209694 RMS 0.000639875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 68 Maximum DWI gradient std dev = 0.003586060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28057 NET REACTION COORDINATE UP TO THIS POINT = 8.13574 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212038 -0.782479 -1.598179 2 6 0 1.210943 0.781560 -1.598684 3 6 0 1.833367 1.425643 -0.374307 4 6 0 2.395069 0.736684 0.602612 5 6 0 2.395741 -0.734562 0.603269 6 1 0 1.824371 2.499730 -0.351671 7 1 0 1.760215 1.134616 -2.465845 8 1 0 0.200465 1.151484 -1.720872 9 1 0 0.202138 -1.153923 -1.720580 10 1 0 1.762223 -1.135338 -2.464847 11 1 0 2.854816 1.239068 1.432276 12 1 0 2.855846 -1.235784 1.433439 13 6 0 1.834800 -1.424903 -0.373109 14 1 0 1.826818 -2.498979 -0.349537 15 6 0 -0.799365 -0.657786 1.509392 16 1 0 -0.355495 -1.327793 2.205554 17 6 0 -0.799737 0.657767 1.509335 18 1 0 -0.356248 1.328083 2.205443 19 6 0 -1.532631 -1.141053 0.302201 20 6 0 -1.533293 1.140520 0.302118 21 8 0 -1.948125 -0.000417 -0.380551 22 8 0 -1.753545 -2.241378 -0.084885 23 8 0 -1.754861 2.240679 -0.085056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564039 0.000000 3 C 2.599944 1.517021 0.000000 4 C 2.924191 2.499974 1.320811 0.000000 5 C 2.499964 2.924204 2.436884 1.471247 0.000000 6 H 3.563934 2.209852 1.074364 2.084390 3.420383 7 H 2.174534 1.085504 2.112955 3.158610 3.649272 8 H 2.185989 1.082978 2.134191 3.222875 3.711879 9 H 1.082983 2.186010 3.335794 3.712218 3.223048 10 H 1.085508 2.174544 3.306666 3.648872 3.158370 11 H 3.996127 3.478268 2.083726 1.073360 2.189342 12 H 3.478260 3.996141 3.375885 2.189342 1.073360 13 C 1.517016 2.599944 2.850546 2.436882 1.320810 14 H 2.209850 3.563931 3.924705 3.420382 2.084390 15 C 3.703820 3.971547 3.849711 3.601556 3.321995 16 H 4.150049 4.623345 4.362133 3.794350 3.238601 17 C 3.972177 3.703774 3.327309 3.321922 3.601475 18 H 4.624017 4.150441 3.385122 3.238606 3.794063 19 C 3.357562 3.851882 4.286669 4.363825 3.960806 20 C 3.853037 3.357489 3.445758 3.960481 4.363936 21 O 3.475755 3.474917 4.041457 4.513675 4.513984 22 O 3.634987 4.496435 5.137776 5.152912 4.467731 23 O 4.497946 3.635395 3.690981 4.467304 5.152995 6 7 8 9 10 6 H 0.000000 7 H 2.517416 0.000000 8 H 2.515860 1.728610 0.000000 9 H 4.225487 2.867131 2.305408 0.000000 10 H 4.205127 2.269955 2.867428 1.728625 0.000000 11 H 2.415275 4.050236 4.122572 4.764831 4.692455 12 H 4.266688 4.692933 4.764428 4.122706 4.050029 13 C 3.924706 3.307000 3.335460 2.134173 2.112933 14 H 4.998711 4.205498 4.225100 2.515656 2.517584 15 C 4.507489 5.056349 3.835065 3.417876 4.752300 16 H 5.093245 5.688731 4.676828 3.969347 5.131707 17 C 3.707037 4.752137 3.417367 3.836448 5.056974 18 H 3.559030 5.132035 3.969517 4.678227 5.689286 19 C 4.995229 4.866578 3.514565 2.664814 4.302632 20 C 3.680870 4.302192 2.664305 3.516745 4.867859 21 O 4.525848 4.403242 2.782045 2.783862 4.404432 22 O 5.945651 5.423359 4.243362 2.771778 4.387273 23 O 3.598485 4.387174 2.772281 4.245953 5.425014 11 12 13 14 15 11 H 0.000000 12 H 2.474853 0.000000 13 C 3.375884 2.083726 0.000000 14 H 4.266689 2.415277 1.074364 0.000000 15 C 4.117893 3.701407 3.327326 3.707080 0.000000 16 H 4.182443 3.304139 3.384719 3.558462 1.063283 17 C 3.701298 4.117594 3.849922 4.507687 1.315553 18 H 3.304035 4.181741 4.362173 5.093143 2.150469 19 C 5.117786 4.532924 3.446187 3.681660 1.492828 20 C 4.532380 5.117739 4.287351 4.996094 2.286934 21 O 5.281185 5.281556 4.042245 4.527027 2.307308 22 O 5.970953 4.956108 3.691331 3.599361 2.441299 23 O 4.955265 5.970783 5.138593 5.946658 3.443304 16 17 18 19 20 16 H 0.000000 17 C 2.150469 0.000000 18 H 2.655876 1.063284 0.000000 19 C 2.245724 2.286932 3.332092 0.000000 20 C 3.332093 1.492826 2.245721 2.281573 0.000000 21 O 3.314565 2.307309 3.314567 1.392780 1.392789 22 O 2.834659 3.443302 4.465321 1.187162 3.411087 23 O 4.465323 2.441302 2.834666 3.411080 1.187159 21 22 23 21 O 0.000000 22 O 2.268741 0.000000 23 O 2.268740 4.482058 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): 1.0993123 0.7437336 0.6116922 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.7817481008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000182 -0.000001 -0.000209 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.644394702 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.48D-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= 1.21D-02 3.51D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-06 2.47D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.77D-09 1.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-11 8.75D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-13 5.56D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.001338911 -0.000005601 -0.000965094 2 6 0.001335594 0.000003397 -0.000964675 3 6 0.001067222 0.000004993 -0.000814675 4 6 0.000301776 0.000021232 -0.000422035 5 6 0.000301281 -0.000020829 -0.000420721 6 1 0.000108486 -0.000000113 -0.000080141 7 1 0.000112983 0.000006067 -0.000077594 8 1 0.000111232 -0.000008107 -0.000080611 9 1 0.000111666 0.000007579 -0.000081085 10 1 0.000113754 -0.000006033 -0.000077414 11 1 -0.000009009 -0.000000093 -0.000020154 12 1 -0.000009177 0.000000219 -0.000019960 13 6 0.001067493 -0.000005567 -0.000812733 14 1 0.000108464 0.000000058 -0.000079831 15 6 -0.002045231 -0.000017463 0.001397544 16 1 -0.000246337 0.000009199 0.000144406 17 6 -0.002045702 0.000016766 0.001398277 18 1 -0.000246427 -0.000009359 0.000144508 19 6 -0.000639557 -0.000013520 0.000525833 20 6 -0.000640274 0.000014289 0.000527020 21 8 0.000080664 0.000001085 0.000188651 22 8 -0.000138085 0.000027220 0.000293817 23 8 -0.000139727 -0.000025418 0.000296668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045702 RMS 0.000586841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 68 Maximum DWI gradient std dev = 0.004065092 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 8.41630 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223139 -0.782526 -1.606229 2 6 0 1.222014 0.781588 -1.606730 3 6 0 1.842005 1.425750 -0.381155 4 6 0 2.397573 0.736800 0.599166 5 6 0 2.398240 -0.734674 0.599835 6 1 0 1.834797 2.499864 -0.359564 7 1 0 1.771537 1.135197 -2.473488 8 1 0 0.211050 1.150745 -1.728875 9 1 0 0.212771 -1.153239 -1.728635 10 1 0 1.773627 -1.135913 -2.472471 11 1 0 2.854123 1.239137 1.430609 12 1 0 2.855136 -1.235840 1.431795 13 6 0 1.843439 -1.425016 -0.379939 14 1 0 1.837241 -2.499117 -0.357397 15 6 0 -0.816392 -0.657780 1.521096 16 1 0 -0.378820 -1.327862 2.221316 17 6 0 -0.816769 0.657755 1.521046 18 1 0 -0.379582 1.328140 2.221218 19 6 0 -1.537846 -1.141049 0.306515 20 6 0 -1.538515 1.140523 0.306443 21 8 0 -1.947434 -0.000410 -0.379625 22 8 0 -1.754395 -2.241324 -0.083040 23 8 0 -1.755723 2.240637 -0.083191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564114 0.000000 3 C 2.600055 1.517026 0.000000 4 C 2.924280 2.499984 1.320733 0.000000 5 C 2.499974 2.924292 2.437041 1.471474 0.000000 6 H 3.564041 2.209841 1.074356 2.084293 3.420549 7 H 2.174981 1.085488 2.113586 3.160988 3.651642 8 H 2.185613 1.083164 2.133539 3.220560 3.709649 9 H 1.083169 2.185632 3.334860 3.710022 3.220753 10 H 1.085493 2.174993 3.307627 3.651207 3.160727 11 H 3.996200 3.478298 2.083674 1.073349 2.189508 12 H 3.478290 3.996215 3.375986 2.189508 1.073349 13 C 1.517021 2.600055 2.850766 2.437039 1.320732 14 H 2.209839 3.564037 3.924942 3.420547 2.084292 15 C 3.735694 4.001272 3.876433 3.622758 3.344921 16 H 4.184945 4.654716 4.391730 3.821329 3.270035 17 C 4.001935 3.735633 3.358164 3.344862 3.622675 18 H 4.655424 4.185333 3.423057 3.270065 3.821044 19 C 3.377894 3.869608 4.299387 4.370295 3.967864 20 C 3.870809 3.377808 3.461511 3.967551 4.370410 21 O 3.488380 3.487507 4.048923 4.514487 4.514794 22 O 3.648822 4.507620 5.144939 5.154945 4.469977 23 O 4.509189 3.649235 3.700874 4.469564 5.155037 6 7 8 9 10 6 H 0.000000 7 H 2.516941 0.000000 8 H 2.516285 1.729106 0.000000 9 H 4.224984 2.867315 2.303985 0.000000 10 H 4.205590 2.271111 2.867644 1.729122 0.000000 11 H 2.415198 4.052748 4.120193 4.762461 4.694930 12 H 4.266796 4.695449 4.762018 4.120344 4.052522 13 C 3.924942 3.307991 3.334496 2.133524 2.113562 14 H 4.998983 4.205996 4.224564 2.516065 2.517123 15 C 4.531711 5.086143 3.858590 3.444621 4.783868 16 H 5.119818 5.721178 4.700580 3.997823 5.167350 17 C 3.736425 4.783679 3.444045 3.860063 5.086804 18 H 3.596783 5.167669 3.997943 4.702070 5.721764 19 C 5.007457 4.884847 3.528990 2.684520 4.323036 20 C 3.697378 4.322556 2.683953 3.531274 4.886186 21 O 4.533988 4.416402 2.793687 2.795591 4.417654 22 O 5.952952 5.435746 4.251809 2.785975 4.402074 23 O 3.610460 4.401941 2.786457 4.254510 5.437468 11 12 13 14 15 11 H 0.000000 12 H 2.474978 0.000000 13 C 3.375985 2.083674 0.000000 14 H 4.266797 2.415199 1.074356 0.000000 15 C 4.132695 3.717828 3.358167 3.736446 0.000000 16 H 4.203168 3.330207 3.422630 3.596182 1.063385 17 C 3.717746 4.132379 3.876646 4.531905 1.315535 18 H 3.330140 4.202450 4.391777 5.119712 2.150547 19 C 5.120377 4.535805 3.461928 3.698153 1.493068 20 C 4.535278 5.120321 4.300084 5.008332 2.287081 21 O 5.279051 5.279414 4.049718 4.535173 2.307408 22 O 5.970191 4.955149 3.701205 3.611312 2.441457 23 O 4.954319 5.970017 5.145779 5.953978 3.443385 16 17 18 19 20 16 H 0.000000 17 C 2.150547 0.000000 18 H 2.656002 1.063386 0.000000 19 C 2.246041 2.287079 3.332349 0.000000 20 C 3.332350 1.493065 2.246038 2.281572 0.000000 21 O 3.314751 2.307409 3.314753 1.392698 1.392707 22 O 2.834903 3.443384 4.465511 1.187119 3.411040 23 O 4.465512 2.441460 2.834910 3.411032 1.187116 21 22 23 21 O 0.000000 22 O 2.268683 0.000000 23 O 2.268682 4.481961 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): 1.0968826 0.7385167 0.6088946 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.5790115410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000164 -0.000001 -0.000209 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.644795670 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.51D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.79D-09 1.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-11 8.73D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-13 5.51D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 0.001220408 -0.000004893 -0.000891021 2 6 0.001216835 0.000002574 -0.000890505 3 6 0.000945788 0.000002099 -0.000740439 4 6 0.000266755 0.000018567 -0.000398120 5 6 0.000266114 -0.000018198 -0.000396717 6 1 0.000094757 -0.000000082 -0.000071739 7 1 0.000105383 0.000005238 -0.000070166 8 1 0.000102118 -0.000007202 -0.000077345 9 1 0.000102600 0.000006639 -0.000077871 10 1 0.000106214 -0.000005184 -0.000069964 11 1 -0.000009715 -0.000000256 -0.000019775 12 1 -0.000009916 0.000000385 -0.000019571 13 6 0.000945911 -0.000002767 -0.000738407 14 1 0.000094707 0.000000015 -0.000071414 15 6 -0.001892808 -0.000018075 0.001283772 16 1 -0.000232630 0.000010259 0.000131068 17 6 -0.001893321 0.000017457 0.001284529 18 1 -0.000232730 -0.000010418 0.000131170 19 6 -0.000564171 -0.000012487 0.000482521 20 6 -0.000564983 0.000013317 0.000483763 21 8 0.000161440 0.000001138 0.000152638 22 8 -0.000113428 0.000024509 0.000290298 23 8 -0.000115330 -0.000022637 0.000293294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893321 RMS 0.000537755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004654044 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 8.69687 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234152 -0.782572 -1.614331 2 6 0 1.232992 0.781611 -1.614826 3 6 0 1.850335 1.425840 -0.387947 4 6 0 2.399966 0.736906 0.595628 5 6 0 2.400626 -0.734777 0.596311 6 1 0 1.844718 2.499974 -0.367278 7 1 0 1.783018 1.135741 -2.481036 8 1 0 0.221602 1.150027 -1.737228 9 1 0 0.223379 -1.152587 -1.737050 10 1 0 1.785207 -1.136450 -2.479996 11 1 0 2.853279 1.239200 1.428853 12 1 0 2.854270 -1.235891 1.430067 13 6 0 1.851770 -1.425113 -0.386712 14 1 0 1.847154 -2.499234 -0.365072 15 6 0 -0.833573 -0.657776 1.532833 16 1 0 -0.402685 -1.327934 2.237259 17 6 0 -0.833955 0.657745 1.532790 18 1 0 -0.403457 1.328198 2.237176 19 6 0 -1.542849 -1.141045 0.310824 20 6 0 -1.543526 1.140528 0.310764 21 8 0 -1.946145 -0.000402 -0.378871 22 8 0 -1.755135 -2.241278 -0.081066 23 8 0 -1.756478 2.240604 -0.081195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564184 0.000000 3 C 2.600150 1.517028 0.000000 4 C 2.924355 2.499987 1.320660 0.000000 5 C 2.499977 2.924368 2.437180 1.471683 0.000000 6 H 3.564133 2.209832 1.074348 2.084202 3.420695 7 H 2.175398 1.085475 2.114168 3.163155 3.653811 8 H 2.185246 1.083338 2.132932 3.218408 3.707564 9 H 1.083343 2.185264 3.333969 3.707978 3.218624 10 H 1.085480 2.175412 3.308510 3.653334 3.162869 11 H 3.996261 3.478319 2.083625 1.073339 2.189659 12 H 3.478310 3.996277 3.376073 2.189659 1.073339 13 C 1.517023 2.600150 2.850954 2.437178 1.320659 14 H 2.209829 3.564130 3.925141 3.420694 2.084202 15 C 3.767719 4.031165 3.903103 3.644072 3.367944 16 H 4.220356 4.686596 4.421660 3.848814 3.301984 17 C 4.031868 3.767639 3.388896 3.367905 3.643985 18 H 4.687347 4.220740 3.461269 3.302042 3.848530 19 C 3.398009 3.887163 4.311714 4.376483 3.974614 20 C 3.888419 3.397908 3.476765 3.974316 4.376602 21 O 3.500349 3.499435 4.055553 4.514637 4.514942 22 O 3.662590 4.518759 5.151829 5.156778 4.471995 23 O 4.520395 3.663007 3.710395 4.471601 5.156881 6 7 8 9 10 6 H 0.000000 7 H 2.516527 0.000000 8 H 2.516670 1.729588 0.000000 9 H 4.224479 2.867479 2.302615 0.000000 10 H 4.206031 2.272193 2.867846 1.729605 0.000000 11 H 2.415126 4.055045 4.117978 4.760248 4.697190 12 H 4.266888 4.697759 4.759758 4.118150 4.054796 13 C 3.925142 3.308912 3.333570 2.132918 2.114142 14 H 4.999209 4.206478 4.224019 2.516431 2.516728 15 C 4.555771 5.116092 3.882634 3.471905 4.815593 16 H 5.146583 5.754068 4.725100 4.027138 5.203463 17 C 3.765549 4.815374 3.471248 3.884214 5.116796 18 H 3.634629 5.203771 4.027199 4.726700 5.754689 19 C 5.019209 4.903023 3.543560 2.704346 4.343346 20 C 3.713224 4.342818 2.703709 3.545967 4.904430 21 O 4.541218 4.429061 2.804951 2.806959 4.430386 22 O 5.959894 5.448178 4.260436 2.800367 4.416960 23 O 3.621841 4.416785 2.800822 4.263266 5.449979 11 12 13 14 15 11 H 0.000000 12 H 2.475091 0.000000 13 C 3.376072 2.083626 0.000000 14 H 4.266889 2.415128 1.074348 0.000000 15 C 4.147555 3.734295 3.388882 3.765542 0.000000 16 H 4.224334 3.356752 3.460814 3.633985 1.063481 17 C 3.734246 4.147217 3.903320 4.555957 1.315522 18 H 3.356730 4.223595 4.421714 5.146472 2.150626 19 C 5.122646 4.538321 3.477167 3.713978 1.493294 20 C 4.537814 5.122579 4.312427 5.020093 2.287222 21 O 5.276263 5.276616 4.056356 4.542408 2.307503 22 O 5.969176 4.953881 3.710702 3.622664 2.441603 23 O 4.953071 5.968997 5.152695 5.960940 3.443464 16 17 18 19 20 16 H 0.000000 17 C 2.150626 0.000000 18 H 2.656132 1.063482 0.000000 19 C 2.246342 2.287221 3.332598 0.000000 20 C 3.332598 1.493291 2.246339 2.281574 0.000000 21 O 3.314928 2.307504 3.314930 1.392621 1.392631 22 O 2.835128 3.443463 4.465695 1.187078 3.411000 23 O 4.465697 2.441606 2.835135 3.410992 1.187075 21 22 23 21 O 0.000000 22 O 2.268633 0.000000 23 O 2.268632 4.481882 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): 1.0945167 0.7334335 0.6061486 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.4053034472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000143 -0.000001 -0.000209 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.645163303 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.53D-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= 1.21D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.80D-09 1.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-11 8.70D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-13 5.46D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.14D-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 0.001107779 -0.000004319 -0.000821421 2 6 0.001103904 0.000001874 -0.000820792 3 6 0.000834953 -0.000000147 -0.000673157 4 6 0.000231189 0.000016327 -0.000374099 5 6 0.000230376 -0.000015988 -0.000372592 6 1 0.000082569 -0.000000056 -0.000064340 7 1 0.000097613 0.000004511 -0.000063407 8 1 0.000093360 -0.000006418 -0.000073678 9 1 0.000093900 0.000005817 -0.000074264 10 1 0.000098516 -0.000004434 -0.000063176 11 1 -0.000010554 -0.000000394 -0.000019287 12 1 -0.000010794 0.000000529 -0.000019073 13 6 0.000834902 -0.000000614 -0.000671016 14 1 0.000082486 -0.000000022 -0.000063996 15 6 -0.001751266 -0.000018724 0.001179137 16 1 -0.000219686 0.000011378 0.000118321 17 6 -0.001751830 0.000018177 0.001179927 18 1 -0.000219797 -0.000011537 0.000118421 19 6 -0.000493751 -0.000011590 0.000442534 20 6 -0.000494665 0.000012482 0.000443838 21 8 0.000234313 0.000001196 0.000122808 22 8 -0.000085671 0.000022231 0.000283080 23 8 -0.000087845 -0.000020279 0.000286231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751830 RMS 0.000492405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005370063 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 8.97743 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245041 -0.782616 -1.622481 2 6 0 1.243840 0.781629 -1.622969 3 6 0 1.858340 1.425915 -0.394694 4 6 0 2.402206 0.737004 0.592005 5 6 0 2.402857 -0.734871 0.592704 6 1 0 1.854139 2.500065 -0.374836 7 1 0 1.794596 1.136253 -2.488497 8 1 0 0.232078 1.149328 -1.745897 9 1 0 0.233923 -1.151966 -1.745796 10 1 0 1.796902 -1.136951 -2.487431 11 1 0 2.852245 1.239260 1.427014 12 1 0 2.853207 -1.235935 1.428262 13 6 0 1.859774 -1.425197 -0.393435 14 1 0 1.856563 -2.499331 -0.372585 15 6 0 -0.850917 -0.657774 1.544613 16 1 0 -0.427106 -1.328007 2.253385 17 6 0 -0.851305 0.657738 1.544578 18 1 0 -0.427891 1.328257 2.253318 19 6 0 -1.547614 -1.141042 0.315128 20 6 0 -1.548301 1.140535 0.315082 21 8 0 -1.944218 -0.000393 -0.378282 22 8 0 -1.755716 -2.241239 -0.078980 23 8 0 -1.757077 2.240580 -0.079084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564246 0.000000 3 C 2.600232 1.517028 0.000000 4 C 2.924419 2.499983 1.320592 0.000000 5 C 2.499973 2.924432 2.437304 1.471875 0.000000 6 H 3.564213 2.209824 1.074341 2.084117 3.420823 7 H 2.175788 1.085463 2.114706 3.165136 3.655803 8 H 2.184888 1.083501 2.132364 3.216404 3.705610 9 H 1.083506 2.184905 3.333118 3.706072 3.216648 10 H 1.085468 2.175804 3.309321 3.655274 3.164820 11 H 3.996312 3.478331 2.083580 1.073329 2.189798 12 H 3.478322 3.996328 3.376148 2.189798 1.073329 13 C 1.517024 2.600233 2.851112 2.437301 1.320591 14 H 2.209821 3.564210 3.925309 3.420823 2.084117 15 C 3.799883 4.061215 3.929726 3.665471 3.391035 16 H 4.256274 4.718977 4.451929 3.876785 3.334421 17 C 4.061965 3.799781 3.419510 3.391020 3.665378 18 H 4.719778 4.256652 3.499765 3.334515 3.876502 19 C 3.417854 3.904498 4.323614 4.382328 3.980986 20 C 3.905820 3.417734 3.491479 3.980708 4.382451 21 O 3.511593 3.510629 4.061290 4.514046 4.514348 22 O 3.676210 4.529787 5.158401 5.158340 4.473705 23 O 4.531501 3.676632 3.719480 4.473337 5.158455 6 7 8 9 10 6 H 0.000000 7 H 2.516166 0.000000 8 H 2.517018 1.730054 0.000000 9 H 4.223974 2.867621 2.301294 0.000000 10 H 4.206450 2.273206 2.868034 1.730073 0.000000 11 H 2.415058 4.057150 4.115911 4.758182 4.699256 12 H 4.266965 4.699887 4.757634 4.116107 4.056874 13 C 3.925310 3.309768 3.332675 2.132352 2.114677 14 H 4.999397 4.206947 4.223464 2.516757 2.516389 15 C 4.579690 5.146188 3.907167 3.499699 4.847467 16 H 5.173563 5.787399 4.750365 4.057265 5.240043 17 C 3.794436 4.847213 3.498944 3.908876 5.146942 18 H 3.672599 5.240337 4.057252 4.752096 5.788061 19 C 5.030471 4.921053 3.558219 2.724225 4.363501 20 C 3.728392 4.362916 2.723502 3.560773 4.922541 21 O 4.547507 4.441138 2.815759 2.817892 4.442551 22 O 5.966452 5.460581 4.269178 2.814863 4.431838 23 O 3.632586 4.431613 2.815286 4.272163 5.462474 11 12 13 14 15 11 H 0.000000 12 H 2.475195 0.000000 13 C 3.376146 2.083581 0.000000 14 H 4.266966 2.415061 1.074342 0.000000 15 C 4.162449 3.750779 3.419475 3.794395 0.000000 16 H 4.245926 3.383749 3.499274 3.671902 1.063572 17 C 3.750770 4.162083 3.929944 4.579864 1.315513 18 H 3.383783 4.245161 4.451990 5.173445 2.150706 19 C 5.124538 4.540407 3.491862 3.729118 1.493509 20 C 4.539928 5.124456 4.324344 5.031364 2.287359 21 O 5.272750 5.273087 4.062099 4.548699 2.307592 22 O 5.967847 4.952230 3.719755 3.633370 2.441736 23 O 4.951447 5.967660 5.159297 5.967520 3.443541 16 17 18 19 20 16 H 0.000000 17 C 2.150706 0.000000 18 H 2.656263 1.063573 0.000000 19 C 2.246628 2.287358 3.332837 0.000000 20 C 3.332837 1.493505 2.246624 2.281578 0.000000 21 O 3.315095 2.307593 3.315098 1.392549 1.392559 22 O 2.835336 3.443540 4.465875 1.187039 3.410968 23 O 4.465876 2.441739 2.835343 3.410960 1.187035 21 22 23 21 O 0.000000 22 O 2.268591 0.000000 23 O 2.268590 4.481819 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): 1.0922139 0.7284992 0.6034661 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.2635688042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000118 -0.000001 -0.000209 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.645500093 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.48D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 2.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 1.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-11 8.67D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-13 5.47D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.27D-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 0.001001236 -0.000003867 -0.000756284 2 6 0.000997000 0.000001284 -0.000755520 3 6 0.000733633 -0.000001885 -0.000612097 4 6 0.000195422 0.000014450 -0.000350254 5 6 0.000194406 -0.000014140 -0.000348621 6 1 0.000071713 -0.000000035 -0.000057804 7 1 0.000089825 0.000003878 -0.000057257 8 1 0.000084988 -0.000005738 -0.000069756 9 1 0.000085598 0.000005094 -0.000070416 10 1 0.000090812 -0.000003772 -0.000056991 11 1 -0.000011516 -0.000000512 -0.000018711 12 1 -0.000011803 0.000000654 -0.000018485 13 6 0.000733373 0.000001031 -0.000609823 14 1 0.000071591 -0.000000055 -0.000057437 15 6 -0.001619960 -0.000019433 0.001082880 16 1 -0.000207495 0.000012556 0.000106126 17 6 -0.001620582 0.000018949 0.001083710 18 1 -0.000207620 -0.000012719 0.000106225 19 6 -0.000428096 -0.000010842 0.000405687 20 6 -0.000429122 0.000011798 0.000407061 21 8 0.000299273 0.000001260 0.000098918 22 8 -0.000055106 0.000020437 0.000272765 23 8 -0.000057571 -0.000018394 0.000276087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620582 RMS 0.000450605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 37 Maximum DWI gradient std dev = 0.006234021 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 9.25799 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255768 -0.782659 -1.630675 2 6 0 1.254517 0.781642 -1.631153 3 6 0 1.865998 1.425977 -0.401400 4 6 0 2.404248 0.737094 0.588308 5 6 0 2.404886 -0.734957 0.589026 6 1 0 1.863058 2.500138 -0.382258 7 1 0 1.806207 1.136736 -2.495881 8 1 0 0.242435 1.148645 -1.754852 9 1 0 0.244361 -1.151374 -1.754846 10 1 0 1.808657 -1.137418 -2.494782 11 1 0 2.850976 1.239315 1.425101 12 1 0 2.851899 -1.235975 1.426389 13 6 0 1.867428 -1.425269 -0.400114 14 1 0 1.865463 -2.499414 -0.379955 15 6 0 -0.868434 -0.657774 1.556445 16 1 0 -0.452100 -1.328080 2.269694 17 6 0 -0.868830 0.657733 1.556420 18 1 0 -0.452900 1.328315 2.269646 19 6 0 -1.552110 -1.141040 0.319426 20 6 0 -1.552810 1.140545 0.319396 21 8 0 -1.941612 -0.000382 -0.377849 22 8 0 -1.756082 -2.241207 -0.076803 23 8 0 -1.757465 2.240565 -0.076877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564302 0.000000 3 C 2.600302 1.517027 0.000000 4 C 2.924473 2.499975 1.320528 0.000000 5 C 2.499964 2.924487 2.437413 1.472052 0.000000 6 H 3.564281 2.209817 1.074335 2.084037 3.420937 7 H 2.176153 1.085453 2.115203 3.166952 3.657636 8 H 2.184536 1.083652 2.131831 3.214531 3.703771 9 H 1.083657 2.184551 3.332305 3.704294 3.214811 10 H 1.085459 2.176171 3.310065 3.657044 3.166597 11 H 3.996353 3.478338 2.083538 1.073319 2.189925 12 H 3.478329 3.996370 3.376211 2.189925 1.073320 13 C 1.517022 2.600303 2.851247 2.437410 1.320527 14 H 2.209814 3.564279 3.925449 3.420936 2.084037 15 C 3.832175 4.091408 3.956298 3.686922 3.414159 16 H 4.292689 4.751850 4.482539 3.905218 3.367315 17 C 4.092214 3.832046 3.450006 3.414173 3.686821 18 H 4.752711 4.293059 3.538547 3.367452 3.904935 19 C 3.437370 3.921559 4.335047 4.387762 3.986904 20 C 3.922958 3.437228 3.505605 3.986652 4.387888 21 O 3.522040 3.521018 4.066073 4.512630 4.512925 22 O 3.689597 4.540631 5.164598 5.159554 4.475016 23 O 4.542438 3.690022 3.728049 4.474679 5.159683 6 7 8 9 10 6 H 0.000000 7 H 2.515849 0.000000 8 H 2.517333 1.730505 0.000000 9 H 4.223472 2.867742 2.300020 0.000000 10 H 4.206843 2.274156 2.868211 1.730526 0.000000 11 H 2.414995 4.059084 4.113977 4.756248 4.701146 12 H 4.267030 4.701854 4.755630 4.114203 4.058775 13 C 3.925450 3.310567 3.331809 2.131821 2.115170 14 H 4.999553 4.207403 4.222901 2.517043 2.516099 15 C 4.603479 5.176419 3.932158 3.527974 4.879479 16 H 5.200774 5.821166 4.776350 4.088179 5.277083 17 C 3.823106 4.879181 3.527099 3.934024 5.177233 18 H 3.710717 5.277359 4.088076 4.778239 5.821877 19 C 5.041221 4.938878 3.572910 2.744089 4.383439 20 C 3.742855 4.382784 2.743260 3.575639 4.940463 21 O 4.552815 4.452554 2.826033 2.828317 4.454073 22 O 5.972590 5.472873 4.277969 2.829371 4.446610 23 O 3.642639 4.446321 2.829751 4.281137 5.474875 11 12 13 14 15 11 H 0.000000 12 H 2.475290 0.000000 13 C 3.376209 2.083538 0.000000 14 H 4.267032 2.414998 1.074336 0.000000 15 C 4.177345 3.767242 3.449944 3.823019 0.000000 16 H 4.267923 3.411167 3.538013 3.709954 1.063658 17 C 3.767285 4.176944 3.956517 4.603638 1.315507 18 H 3.411271 4.267126 4.482607 5.200644 2.150785 19 C 5.125990 4.541991 3.505961 3.743544 1.493711 20 C 4.541549 5.125889 4.335795 5.042121 2.287490 21 O 5.268432 5.268748 4.066888 4.554007 2.307676 22 O 5.966132 4.950108 3.728285 3.643372 2.441859 23 O 4.949360 5.965935 5.165527 5.973681 3.443615 16 17 18 19 20 16 H 0.000000 17 C 2.150785 0.000000 18 H 2.656395 1.063659 0.000000 19 C 2.246898 2.287489 3.333067 0.000000 20 C 3.333066 1.493708 2.246895 2.281585 0.000000 21 O 3.315254 2.307677 3.315258 1.392481 1.392492 22 O 2.835528 3.443615 4.466049 1.187000 3.410944 23 O 4.466050 2.441862 2.835536 3.410935 1.186997 21 22 23 21 O 0.000000 22 O 2.268556 0.000000 23 O 2.268554 4.481773 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): 1.0899742 0.7237309 0.6008601 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.1571485543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000091 -0.000001 -0.000208 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.645808407 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.58D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.83D-09 1.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-11 8.64D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-13 5.51D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900887 -0.000003526 -0.000695549 2 6 0.000896212 0.000000790 -0.000694620 3 6 0.000640896 -0.000003229 -0.000556625 4 6 0.000159784 0.000012888 -0.000326820 5 6 0.000158520 -0.000012602 -0.000325034 6 1 0.000062018 -0.000000020 -0.000052015 7 1 0.000082136 0.000003329 -0.000051661 8 1 0.000077023 -0.000005149 -0.000065697 9 1 0.000077719 0.000004454 -0.000066446 10 1 0.000083225 -0.000003188 -0.000051350 11 1 -0.000012585 -0.000000615 -0.000018069 12 1 -0.000012930 0.000000766 -0.000017829 13 6 0.000640382 0.000002279 -0.000554187 14 1 0.000061847 -0.000000082 -0.000051619 15 6 -0.001498307 -0.000020224 0.000994305 16 1 -0.000196048 0.000013795 0.000094446 17 6 -0.001498997 0.000019797 0.000995184 18 1 -0.000196190 -0.000013965 0.000094542 19 6 -0.000366999 -0.000010259 0.000371793 20 6 -0.000368151 0.000011281 0.000373248 21 8 0.000356559 0.000001332 0.000080567 22 8 -0.000022111 0.000019156 0.000259962 23 8 -0.000024892 -0.000017007 0.000263476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498997 RMS 0.000412195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 37 Maximum DWI gradient std dev = 0.007267967 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 9.53854 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266291 -0.782701 -1.638908 2 6 0 1.264979 0.781649 -1.639374 3 6 0 1.873280 1.426027 -0.408071 4 6 0 2.406040 0.737177 0.584546 5 6 0 2.406661 -0.735037 0.585288 6 1 0 1.871463 2.500196 -0.389561 7 1 0 1.817789 1.137192 -2.503190 8 1 0 0.252625 1.147975 -1.764066 9 1 0 0.254651 -1.150812 -1.764178 10 1 0 1.820414 -1.137853 -2.502053 11 1 0 2.849421 1.239368 1.423124 12 1 0 2.850295 -1.236010 1.424460 13 6 0 1.874702 -1.425332 -0.406753 14 1 0 1.873840 -2.499484 -0.387196 15 6 0 -0.886132 -0.657775 1.568337 16 1 0 -0.477683 -1.328153 2.286185 17 6 0 -0.886537 0.657729 1.568323 18 1 0 -0.478500 1.328373 2.286159 19 6 0 -1.556304 -1.141038 0.323720 20 6 0 -1.557018 1.140557 0.323709 21 8 0 -1.938284 -0.000370 -0.377562 22 8 0 -1.756167 -2.241181 -0.074554 23 8 0 -1.757577 2.240559 -0.074595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564351 0.000000 3 C 2.600360 1.517023 0.000000 4 C 2.924518 2.499964 1.320468 0.000000 5 C 2.499952 2.924533 2.437509 1.472214 0.000000 6 H 3.564339 2.209810 1.074330 2.083961 3.421037 7 H 2.176493 1.085444 2.115663 3.168623 3.659332 8 H 2.184191 1.083791 2.131328 3.212776 3.702035 9 H 1.083796 2.184204 3.331529 3.702632 3.213098 10 H 1.085451 2.176514 3.310745 3.658660 3.168220 11 H 3.996386 3.478341 2.083498 1.073310 2.190041 12 H 3.478331 3.996405 3.376265 2.190042 1.073311 13 C 1.517018 2.600362 2.851359 2.437507 1.320467 14 H 2.209807 3.564337 3.925566 3.421037 2.083961 15 C 3.864577 4.121727 3.982810 3.708386 3.437272 16 H 4.329587 4.785201 4.513485 3.934084 3.400629 17 C 4.122601 3.864414 3.480374 3.437323 3.708275 18 H 4.786134 4.329946 3.577608 3.400819 3.933799 19 C 3.456495 3.938286 4.345962 4.392708 3.992285 20 C 3.939779 3.456324 3.519082 3.992065 4.392838 21 O 3.531620 3.530527 4.069836 4.510297 4.510583 22 O 3.702651 4.551208 5.170352 5.160329 4.475824 23 O 4.553126 3.703079 3.736013 4.475526 5.160474 6 7 8 9 10 6 H 0.000000 7 H 2.515570 0.000000 8 H 2.517619 1.730941 0.000000 9 H 4.222975 2.867840 2.298788 0.000000 10 H 4.207212 2.275047 2.868378 1.730965 0.000000 11 H 2.414935 4.060868 4.112162 4.754438 4.702876 12 H 4.267085 4.703679 4.753732 4.112425 4.060516 13 C 3.925567 3.311316 3.330966 2.131320 2.115625 14 H 4.999681 4.207849 4.222329 2.517294 2.515853 15 C 4.627146 5.206768 3.957576 3.556702 4.911613 16 H 5.228227 5.855359 4.803029 4.119854 5.314572 17 C 3.851565 4.911261 3.555678 3.959633 5.207653 18 H 3.748996 5.314824 4.119637 4.805112 5.856129 19 C 5.051429 4.956436 3.587569 2.763869 4.403092 20 C 3.756575 4.402351 2.762909 3.590514 4.958137 21 O 4.557099 4.463231 2.835696 2.838166 4.464878 22 O 5.978260 5.484965 4.286733 2.843787 4.461168 23 O 3.651924 4.460800 2.844111 4.290123 5.487097 11 12 13 14 15 11 H 0.000000 12 H 2.475378 0.000000 13 C 3.376263 2.083499 0.000000 14 H 4.267087 2.414939 1.074331 0.000000 15 C 4.192207 3.783642 3.480277 3.851421 0.000000 16 H 4.290298 3.438968 3.577020 3.748151 1.063740 17 C 3.783750 4.191760 3.983027 4.627280 1.315504 18 H 3.439159 4.289459 4.513560 5.228079 2.150864 19 C 5.126932 4.542990 3.519405 3.757214 1.493902 20 C 4.542597 5.126805 4.346730 5.052333 2.287616 21 O 5.263225 5.263514 4.070655 4.558284 2.307754 22 O 5.963950 4.947415 3.736198 3.652590 2.441972 23 O 4.946714 5.963739 5.171318 5.979374 3.443687 16 17 18 19 20 16 H 0.000000 17 C 2.150864 0.000000 18 H 2.656526 1.063741 0.000000 19 C 2.247154 2.287616 3.333289 0.000000 20 C 3.333287 1.493898 2.247150 2.281595 0.000000 21 O 3.315405 2.307756 3.315409 1.392418 1.392429 22 O 2.835706 3.443687 4.466219 1.186964 3.410927 23 O 4.466219 2.441974 2.835715 3.410918 1.186960 21 22 23 21 O 0.000000 22 O 2.268527 0.000000 23 O 2.268525 4.481740 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): 1.0877984 0.7191474 0.5983454 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.0898561120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000059 -0.000001 -0.000208 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646090512 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.35D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.83D-09 1.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-11 8.60D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 5.55D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806763 -0.000003289 -0.000639114 2 6 0.000801544 0.000000375 -0.000637983 3 6 0.000555952 -0.000004265 -0.000506194 4 6 0.000124584 0.000011595 -0.000303997 5 6 0.000123014 -0.000011329 -0.000302022 6 1 0.000053336 -0.000000010 -0.000046873 7 1 0.000074634 0.000002856 -0.000046572 8 1 0.000069476 -0.000004639 -0.000061594 9 1 0.000070281 0.000003885 -0.000062453 10 1 0.000075848 -0.000002670 -0.000046202 11 1 -0.000013742 -0.000000703 -0.000017380 12 1 -0.000014158 0.000000867 -0.000017124 13 6 0.000555123 0.000003214 -0.000503555 14 1 0.000053105 -0.000000104 -0.000046443 15 6 -0.001385784 -0.000021118 0.000912782 16 1 -0.000185334 0.000015097 0.000083246 17 6 -0.001386555 0.000020739 0.000913722 18 1 -0.000185496 -0.000015278 0.000083338 19 6 -0.000310248 -0.000009858 0.000340667 20 6 -0.000311543 0.000010950 0.000342217 21 8 0.000406617 0.000001415 0.000067242 22 8 0.000012858 0.000018397 0.000245279 23 8 0.000009727 -0.000016125 0.000249013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386555 RMS 0.000377043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 39 Maximum DWI gradient std dev = 0.008498748 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 9.81909 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276566 -0.782742 -1.647176 2 6 0 1.275179 0.781651 -1.647625 3 6 0 1.880151 1.426066 -0.414708 4 6 0 2.407527 0.737253 0.580730 5 6 0 2.408124 -0.735110 0.581500 6 1 0 1.879337 2.500241 -0.396758 7 1 0 1.829274 1.137626 -2.510429 8 1 0 0.262598 1.147314 -1.773510 9 1 0 0.264747 -1.150282 -1.773772 10 1 0 1.832116 -1.138257 -2.509245 11 1 0 2.847527 1.239418 1.421091 12 1 0 2.848336 -1.236040 1.422486 13 6 0 1.881559 -1.425386 -0.413353 14 1 0 1.881672 -2.499543 -0.394318 15 6 0 -0.904014 -0.657777 1.580294 16 1 0 -0.503867 -1.328226 2.302850 17 6 0 -0.904430 0.657727 1.580293 18 1 0 -0.504706 1.328428 2.302850 19 6 0 -1.560157 -1.141036 0.328007 20 6 0 -1.560890 1.140571 0.328018 21 8 0 -1.934195 -0.000356 -0.377407 22 8 0 -1.755900 -2.241160 -0.072256 23 8 0 -1.757344 2.240560 -0.072257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564393 0.000000 3 C 2.600408 1.517018 0.000000 4 C 2.924556 2.499950 1.320412 0.000000 5 C 2.499938 2.924572 2.437594 1.472364 0.000000 6 H 3.564387 2.209803 1.074326 2.083889 3.421126 7 H 2.176811 1.085436 2.116089 3.170165 3.660906 8 H 2.183851 1.083918 2.130851 3.211125 3.700388 9 H 1.083923 2.183861 3.330789 3.701078 3.211501 10 H 1.085444 2.176835 3.311365 3.660134 3.169702 11 H 3.996413 3.478339 2.083462 1.073301 2.190148 12 H 3.478329 3.996433 3.376311 2.190149 1.073302 13 C 1.517013 2.600410 2.851453 2.437592 1.320410 14 H 2.209800 3.564385 3.925662 3.421125 2.083890 15 C 3.897064 4.152144 4.009241 3.729818 3.460322 16 H 4.366944 4.819008 4.544754 3.963346 3.434316 17 C 4.153101 3.896858 3.510593 3.460420 3.729691 18 H 4.820029 4.367288 3.616933 3.434572 3.963056 19 C 3.475158 3.954614 4.356301 4.397085 3.997034 20 C 3.956220 3.474950 3.531842 3.996856 4.397215 21 O 3.540258 3.539078 4.072506 4.506955 4.507227 22 O 3.715267 4.561427 5.175586 5.160568 4.476012 23 O 4.563478 3.715696 3.743266 4.475765 5.160729 6 7 8 9 10 6 H 0.000000 7 H 2.515320 0.000000 8 H 2.517877 1.731363 0.000000 9 H 4.222486 2.867914 2.297597 0.000000 10 H 4.207552 2.275885 2.868540 1.731390 0.000000 11 H 2.414879 4.062518 4.110453 4.752744 4.704459 12 H 4.267131 4.705380 4.751927 4.110761 4.062114 13 C 3.925663 3.312023 3.330142 2.130846 2.116046 14 H 4.999786 4.208286 4.221746 2.517507 2.515645 15 C 4.650684 5.237209 3.983383 3.585851 4.943844 16 H 5.255921 5.889960 4.830370 4.152262 5.352491 17 C 3.879813 4.943425 3.584640 3.985677 5.238182 18 H 3.787439 5.352712 4.151900 4.832692 5.890800 19 C 5.061057 4.973657 3.602132 2.783494 4.422389 20 C 3.769504 4.421538 2.782369 3.605340 4.975500 21 O 4.560306 4.473085 2.844671 2.847370 4.474891 22 O 5.983405 5.496759 4.295388 2.858004 4.475396 23 O 3.660353 4.474927 2.858254 4.299048 5.499048 11 12 13 14 15 11 H 0.000000 12 H 2.475459 0.000000 13 C 3.376309 2.083462 0.000000 14 H 4.267133 2.414883 1.074326 0.000000 15 C 4.206989 3.799924 3.510451 3.879593 0.000000 16 H 4.313020 3.467103 3.616277 3.786489 1.063817 17 C 3.800117 4.206484 4.009453 4.650785 1.315504 18 H 3.467404 4.312126 4.544834 5.255747 2.150941 19 C 5.127287 4.543316 3.532121 3.770077 1.494083 20 C 4.542986 5.127125 4.357088 5.061959 2.287736 21 O 5.257043 5.257294 4.073326 4.561476 2.307828 22 O 5.961212 4.944038 3.743387 3.660931 2.442075 23 O 4.943400 5.960981 5.176593 5.984541 3.443756 16 17 18 19 20 16 H 0.000000 17 C 2.150941 0.000000 18 H 2.656654 1.063818 0.000000 19 C 2.247397 2.287737 3.333501 0.000000 20 C 3.333499 1.494078 2.247393 2.281607 0.000000 21 O 3.315547 2.307830 3.315552 1.392359 1.392370 22 O 2.835871 3.443757 4.466382 1.186928 3.410916 23 O 4.466382 2.442078 2.835880 3.410906 1.186925 21 22 23 21 O 0.000000 22 O 2.268503 0.000000 23 O 2.268501 4.481720 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): 1.0856884 0.7147702 0.5959379 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0660516626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000024 -0.000001 -0.000207 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646348586 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.84D-09 1.50D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-11 8.57D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 5.60D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000718838 -0.000003147 -0.000586853 2 6 0.000712939 0.000000025 -0.000585470 3 6 0.000478137 -0.000005064 -0.000460341 4 6 0.000090113 0.000010534 -0.000281952 5 6 0.000088160 -0.000010284 -0.000279742 6 1 0.000045548 -0.000000006 -0.000042298 7 1 0.000067385 0.000002452 -0.000041946 8 1 0.000062350 -0.000004202 -0.000057516 9 1 0.000063295 0.000003374 -0.000058512 10 1 0.000068754 -0.000002209 -0.000041500 11 1 -0.000014964 -0.000000779 -0.000016661 12 1 -0.000015470 0.000000961 -0.000016387 13 6 0.000476912 0.000003903 -0.000457451 14 1 0.000045242 -0.000000122 -0.000041825 15 6 -0.001281920 -0.000022129 0.000837734 16 1 -0.000175344 0.000016461 0.000072495 17 6 -0.001282786 0.000021790 0.000838747 18 1 -0.000175529 -0.000016658 0.000072582 19 6 -0.000257636 -0.000009655 0.000312128 20 6 -0.000259096 0.000010822 0.000313791 21 8 0.000450055 0.000001512 0.000058349 22 8 0.000049272 0.000018153 0.000229318 23 8 0.000045743 -0.000015735 0.000233310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282786 RMS 0.000345044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 43 Maximum DWI gradient std dev = 0.009956921 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 10.09964 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286543 -0.782783 -1.655472 2 6 0 1.285063 0.781645 -1.655897 3 6 0 1.886569 1.426095 -0.421312 4 6 0 2.408650 0.737324 0.576872 5 6 0 2.409215 -0.735177 0.577676 6 1 0 1.886652 2.500275 -0.403859 7 1 0 1.840591 1.138041 -2.517598 8 1 0 0.272296 1.146658 -1.783156 9 1 0 0.274599 -1.149785 -1.783610 10 1 0 1.843707 -1.138629 -2.516354 11 1 0 2.845236 1.239467 1.419014 12 1 0 2.845958 -1.236066 1.420483 13 6 0 1.887957 -1.425433 -0.419911 14 1 0 1.888927 -2.499594 -0.401328 15 6 0 -0.922080 -0.657781 1.592316 16 1 0 -0.530659 -1.328297 2.319679 17 6 0 -0.922509 0.657726 1.592329 18 1 0 -0.531526 1.328481 2.319709 19 6 0 -1.563628 -1.141033 0.332286 20 6 0 -1.564383 1.140588 0.332322 21 8 0 -1.929302 -0.000340 -0.377370 22 8 0 -1.755203 -2.241141 -0.069933 23 8 0 -1.756688 2.240568 -0.069887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564429 0.000000 3 C 2.600447 1.517012 0.000000 4 C 2.924587 2.499934 1.320358 0.000000 5 C 2.499921 2.924605 2.437669 1.472501 0.000000 6 H 3.564426 2.209796 1.074322 2.083821 3.421203 7 H 2.177107 1.085429 2.116484 3.171595 3.662376 8 H 2.183516 1.084033 2.130395 3.209563 3.698817 9 H 1.084038 2.183523 3.330085 3.699626 3.210008 10 H 1.085439 2.177136 3.311925 3.661477 3.171056 11 H 3.996434 3.478335 2.083428 1.073293 2.190247 12 H 3.478324 3.996457 3.376350 2.190248 1.073293 13 C 1.517007 2.600450 2.851529 2.437666 1.320357 14 H 2.209792 3.564425 3.925741 3.421203 2.083823 15 C 3.929601 4.182621 4.035560 3.751161 3.483247 16 H 4.404728 4.853237 4.576320 3.992957 3.468317 17 C 4.183681 3.929340 3.540631 3.483405 3.751011 18 H 4.854366 4.405050 3.656489 3.468657 3.992658 19 C 3.493278 3.970467 4.365996 4.400800 4.001051 20 C 3.972211 3.493022 3.543805 4.000928 4.400928 21 O 3.547875 3.546587 4.074006 4.502505 4.502757 22 O 3.727326 4.571186 5.180212 5.160164 4.475455 23 O 4.573399 3.727751 3.749691 4.475274 5.160342 6 7 8 9 10 6 H 0.000000 7 H 2.515094 0.000000 8 H 2.518112 1.731770 0.000000 9 H 4.222010 2.867964 2.296445 0.000000 10 H 4.207862 2.276673 2.868702 1.731801 0.000000 11 H 2.414826 4.064051 4.108835 4.751158 4.705903 12 H 4.267169 4.706976 4.750201 4.109202 4.063581 13 C 3.925741 3.312693 3.329332 2.130394 2.116433 14 H 4.999870 4.208720 4.221149 2.517685 2.515473 15 C 4.674078 5.267705 4.009531 3.615382 4.976139 16 H 5.283845 5.924939 4.858332 4.185366 5.390807 17 C 3.907831 4.975634 3.613934 4.012123 5.268787 18 H 3.826030 5.390987 4.184817 4.860953 5.925864 19 C 5.070056 4.990463 3.616523 2.802886 4.441248 20 C 3.781581 4.440260 2.801549 3.620060 4.992481 21 O 4.562377 4.482029 2.852871 2.855857 4.484033 22 O 5.987958 5.508146 4.303844 2.871906 4.489171 23 O 3.667821 4.488571 2.872055 4.307838 5.510627 11 12 13 14 15 11 H 0.000000 12 H 2.475533 0.000000 13 C 3.376347 2.083429 0.000000 14 H 4.267171 2.414831 1.074322 0.000000 15 C 4.221641 3.816026 3.540431 3.907512 0.000000 16 H 4.336044 3.495512 3.655747 3.824945 1.063889 17 C 3.816329 4.221057 4.035762 4.674132 1.315506 18 H 3.495954 4.335079 4.576402 5.283634 2.151016 19 C 5.126971 4.542868 3.544026 3.782064 1.494253 20 C 4.542622 5.126762 4.366803 5.070948 2.287852 21 O 5.249793 5.249991 4.074821 4.563520 2.307897 22 O 5.957821 4.939858 3.749730 3.668283 2.442170 23 O 4.939304 5.957561 5.181265 5.989114 3.443822 16 17 18 19 20 16 H 0.000000 17 C 2.151016 0.000000 18 H 2.656779 1.063890 0.000000 19 C 2.247626 2.287854 3.333705 0.000000 20 C 3.333701 1.494248 2.247622 2.281621 0.000000 21 O 3.315682 2.307899 3.315687 1.392304 1.392316 22 O 2.836025 3.443824 4.466540 1.186895 3.410911 23 O 4.466539 2.442172 2.836035 3.410900 1.186891 21 22 23 21 O 0.000000 22 O 2.268484 0.000000 23 O 2.268481 4.481709 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): 1.0836474 0.7106232 0.5936555 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.0906993099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000016 -0.000001 -0.000205 Rot= 1.000000 0.000000 0.000092 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646584739 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.84D-09 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-11 8.60D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 5.65D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.57D-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 0.000637057 -0.000003093 -0.000538626 2 6 0.000630294 -0.000000278 -0.000536922 3 6 0.000406902 -0.000005680 -0.000418671 4 6 0.000056650 0.000009673 -0.000260829 5 6 0.000054209 -0.000009432 -0.000258318 6 1 0.000038556 -0.000000006 -0.000038223 7 1 0.000060436 0.000002112 -0.000037748 8 1 0.000055646 -0.000003830 -0.000053516 9 1 0.000056772 0.000002912 -0.000054687 10 1 0.000062000 -0.000001793 -0.000037199 11 1 -0.000016225 -0.000000844 -0.000015928 12 1 -0.000016846 0.000001051 -0.000015634 13 6 0.000405169 0.000004398 -0.000415464 14 1 0.000038154 -0.000000137 -0.000037696 15 6 -0.001186283 -0.000023267 0.000768635 16 1 -0.000166063 0.000017884 0.000062170 17 6 -0.001187264 0.000022959 0.000769739 18 1 -0.000166278 -0.000018102 0.000062249 19 6 -0.000208961 -0.000009665 0.000286001 20 6 -0.000210616 0.000010914 0.000287801 21 8 0.000487585 0.000001629 0.000053254 22 8 0.000086549 0.000018405 0.000212656 23 8 0.000082557 -0.000015810 0.000216956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187264 RMS 0.000316116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 47 Maximum DWI gradient std dev = 0.011665706 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 10.38017 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296167 -0.782825 -1.663785 2 6 0 1.294571 0.781633 -1.664179 3 6 0 1.892488 1.426115 -0.427878 4 6 0 2.409347 0.737390 0.572986 5 6 0 2.409867 -0.735238 0.573832 6 1 0 1.893375 2.500298 -0.410868 7 1 0 1.851661 1.138441 -2.524693 8 1 0 0.281655 1.146003 -1.792969 9 1 0 0.284154 -1.149326 -1.793672 10 1 0 1.855125 -1.138970 -2.523375 11 1 0 2.842487 1.239515 1.416905 12 1 0 2.843093 -1.236087 1.418466 13 6 0 1.893843 -1.425475 -0.426420 14 1 0 1.895563 -2.499638 -0.408225 15 6 0 -0.940322 -0.657785 1.604395 16 1 0 -0.558057 -1.328368 2.336650 17 6 0 -0.940768 0.657725 1.604427 18 1 0 -0.558958 1.328531 2.336716 19 6 0 -1.566671 -1.141030 0.336550 20 6 0 -1.567456 1.140607 0.336618 21 8 0 -1.923563 -0.000321 -0.377437 22 8 0 -1.753993 -2.241124 -0.067609 23 8 0 -1.755529 2.240581 -0.067508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564459 0.000000 3 C 2.600477 1.517004 0.000000 4 C 2.924613 2.499918 1.320309 0.000000 5 C 2.499904 2.924633 2.437735 1.472628 0.000000 6 H 3.564457 2.209788 1.074318 2.083757 3.421271 7 H 2.177384 1.085424 2.116850 3.172927 3.663758 8 H 2.183186 1.084136 2.129957 3.208080 3.697310 9 H 1.084142 2.183189 3.329419 3.698271 3.208613 10 H 1.085434 2.177419 3.312426 3.662695 3.172290 11 H 3.996450 3.478330 2.083397 1.073285 2.190338 12 H 3.478318 3.996476 3.376383 2.190339 1.073285 13 C 1.516999 2.600481 2.851591 2.437732 1.320307 14 H 2.209785 3.564456 3.925803 3.421271 2.083759 15 C 3.962135 4.213105 4.061722 3.772347 3.505970 16 H 4.442887 4.887839 4.608141 4.022854 3.502557 17 C 4.214294 3.961803 3.570438 3.506207 3.772165 18 H 4.889102 4.443178 3.696227 3.503003 4.022540 19 C 3.510768 3.985757 4.374971 4.403758 4.004226 20 C 3.987673 3.510449 3.554881 4.004174 4.403880 21 O 3.554387 3.552963 4.074250 4.496847 4.497070 22 O 3.738702 4.580376 5.184136 5.159003 4.474022 23 O 4.582787 3.739117 3.755163 4.473925 5.159199 6 7 8 9 10 6 H 0.000000 7 H 2.514886 0.000000 8 H 2.518325 1.732165 0.000000 9 H 4.221551 2.867987 2.295331 0.000000 10 H 4.208138 2.277415 2.868867 1.732201 0.000000 11 H 2.414776 4.065482 4.107298 4.749677 4.707216 12 H 4.267201 4.708484 4.748540 4.107740 4.064925 13 C 3.925804 3.313335 3.328529 2.129961 2.116790 14 H 4.999937 4.209154 4.220534 2.517825 2.515334 15 C 4.697299 5.298204 4.035959 3.645246 5.008447 16 H 5.311973 5.960247 4.886858 4.219116 5.429471 17 C 3.935588 5.007832 3.643492 4.038929 5.299422 18 H 3.864737 5.429596 4.218323 4.889859 5.961278 19 C 5.078368 5.006765 3.630659 2.821963 4.459581 20 C 3.792736 4.458415 2.820351 3.634610 5.009000 21 O 4.563248 4.489967 2.860206 2.863556 4.492221 22 O 5.991845 5.519010 4.312003 2.885371 4.502362 23 O 3.674214 4.501587 2.885383 4.316413 5.521727 11 12 13 14 15 11 H 0.000000 12 H 2.475603 0.000000 13 C 3.376380 2.083398 0.000000 14 H 4.267203 2.414782 1.074318 0.000000 15 C 4.236100 3.831871 3.570161 3.935137 0.000000 16 H 4.359318 3.524117 3.695376 3.863478 1.063957 17 C 3.832319 4.235413 4.061907 4.697285 1.315510 18 H 3.524742 4.358257 4.608221 5.311709 2.151089 19 C 5.125899 4.541542 3.555024 3.793095 1.494413 20 C 4.541409 5.125623 4.375796 5.079239 2.287962 21 O 5.241383 5.241508 4.075053 4.564347 2.307960 22 O 5.953676 4.934746 3.755096 3.674522 2.442257 23 O 4.934305 5.953375 5.185239 5.993015 3.443885 16 17 18 19 20 16 H 0.000000 17 C 2.151089 0.000000 18 H 2.656899 1.063959 0.000000 19 C 2.247843 2.287965 3.333899 0.000000 20 C 3.333894 1.494406 2.247838 2.281637 0.000000 21 O 3.315808 2.307963 3.315814 1.392253 1.392266 22 O 2.836168 3.443888 4.466691 1.186862 3.410910 23 O 4.466689 2.442260 2.836179 3.410898 1.186858 21 22 23 21 O 0.000000 22 O 2.268468 0.000000 23 O 2.268465 4.481706 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): 1.0816802 0.7067327 0.5915174 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.1693827412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000060 -0.000002 -0.000203 Rot= 1.000000 0.000000 0.000092 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646801019 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.65D-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= 1.21D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.14D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.83D-09 1.45D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-11 8.66D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 5.71D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561349 -0.000003125 -0.000494289 2 6 0.000553471 -0.000000549 -0.000492170 3 6 0.000341795 -0.000006156 -0.000380851 4 6 0.000024460 0.000008983 -0.000240747 5 6 0.000021388 -0.000008741 -0.000237850 6 1 0.000032280 -0.000000012 -0.000034592 7 1 0.000053820 0.000001831 -0.000033948 8 1 0.000049354 -0.000003520 -0.000049632 9 1 0.000050720 0.000002490 -0.000051025 10 1 0.000055631 -0.000001412 -0.000033261 11 1 -0.000017494 -0.000000897 -0.000015194 12 1 -0.000018266 0.000001138 -0.000014878 13 6 0.000339402 0.000004735 -0.000377241 14 1 0.000031752 -0.000000150 -0.000033996 15 6 -0.001098477 -0.000024534 0.000705007 16 1 -0.000157473 0.000019355 0.000052257 17 6 -0.001099598 0.000024244 0.000706225 18 1 -0.000157724 -0.000019603 0.000052325 19 6 -0.000164035 -0.000009898 0.000262119 20 6 -0.000165926 0.000011240 0.000264089 21 8 0.000519962 0.000001772 0.000051317 22 8 0.000124074 0.000019120 0.000195831 23 8 0.000119533 -0.000016311 0.000200506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099598 RMS 0.000290194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 47 Maximum DWI gradient std dev = 0.013650403 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 10.66070 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305381 -0.782869 -1.672101 2 6 0 1.303636 0.781613 -1.672454 3 6 0 1.897856 1.426127 -0.434399 4 6 0 2.409555 0.737450 0.569086 5 6 0 2.410014 -0.735294 0.569986 6 1 0 1.899467 2.500312 -0.417787 7 1 0 1.862396 1.138832 -2.531706 8 1 0 0.290605 1.145342 -1.802909 9 1 0 0.293356 -1.148910 -1.803940 10 1 0 1.866310 -1.139278 -2.530293 11 1 0 2.839223 1.239562 1.414776 12 1 0 2.839672 -1.236105 1.416454 13 6 0 1.899164 -1.425512 -0.432870 14 1 0 1.901532 -2.499676 -0.415003 15 6 0 -0.958723 -0.657790 1.616517 16 1 0 -0.586045 -1.328436 2.353732 17 6 0 -0.959191 0.657726 1.616570 18 1 0 -0.586989 1.328577 2.353842 19 6 0 -1.569239 -1.141025 0.340793 20 6 0 -1.570059 1.140630 0.340898 21 8 0 -1.916939 -0.000298 -0.377595 22 8 0 -1.752187 -2.241107 -0.065308 23 8 0 -1.753786 2.240600 -0.065141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564484 0.000000 3 C 2.600499 1.516996 0.000000 4 C 2.924635 2.499902 1.320262 0.000000 5 C 2.499886 2.924657 2.437793 1.472744 0.000000 6 H 3.564480 2.209781 1.074315 2.083696 3.421330 7 H 2.177642 1.085418 2.117190 3.174177 3.665069 8 H 2.182861 1.084227 2.129534 3.206663 3.695851 9 H 1.084234 2.182859 3.328795 3.697012 3.207311 10 H 1.085431 2.177685 3.312864 3.663792 3.173412 11 H 3.996462 3.478324 2.083369 1.073277 2.190422 12 H 3.478310 3.996492 3.376411 2.190423 1.073278 13 C 1.516990 2.600504 2.851639 2.437790 1.320261 14 H 2.209777 3.564480 3.925852 3.421330 2.083699 15 C 3.994599 4.243522 4.087665 3.793297 3.528402 16 H 4.481347 4.922741 4.640157 4.052958 3.536939 17 C 4.244874 3.994172 3.599948 3.528743 3.793070 18 H 4.924173 4.481595 3.736075 3.537521 4.052620 19 C 3.527529 4.000389 4.383143 4.405859 4.006445 20 C 4.002521 3.527124 3.564973 4.006489 4.405968 21 O 3.559706 3.558110 4.073153 4.489880 4.490061 22 O 3.749262 4.588879 5.187258 5.156971 4.471575 23 O 4.591535 3.749657 3.759549 4.471589 5.157185 6 7 8 9 10 6 H 0.000000 7 H 2.514689 0.000000 8 H 2.518520 1.732546 0.000000 9 H 4.221117 2.867977 2.294254 0.000000 10 H 4.208372 2.278114 2.869045 1.732589 0.000000 11 H 2.414730 4.066825 4.105829 4.748302 4.708398 12 H 4.267228 4.709922 4.746929 4.106369 4.066156 13 C 3.925853 3.313959 3.327726 2.129544 2.117119 14 H 4.999989 4.209597 4.219896 2.517925 2.515228 15 C 4.720301 5.328632 4.062583 3.675381 5.040701 16 H 5.340263 5.995815 4.915869 4.253447 5.468412 17 C 3.963036 5.039942 3.673227 4.066041 5.330023 18 H 3.903505 5.468462 4.252332 4.919359 5.996979 19 C 5.085932 5.022462 3.644442 2.840634 4.477291 20 C 3.802887 4.475892 2.838662 3.648922 5.024972 21 O 4.562852 4.496797 2.866577 2.870396 4.499372 22 O 5.994987 5.529225 4.319757 2.898272 4.514831 23 O 3.679411 4.513825 2.898097 4.324695 5.532237 11 12 13 14 15 11 H 0.000000 12 H 2.475667 0.000000 13 C 3.376407 2.083370 0.000000 14 H 4.267230 2.414737 1.074315 0.000000 15 C 4.250298 3.847373 3.599569 3.962408 0.000000 16 H 4.382775 3.552824 3.735082 3.902017 1.064022 17 C 3.848012 4.249470 4.087820 4.720191 1.315516 18 H 3.553687 4.381585 4.640228 5.339921 2.151159 19 C 5.123981 4.539228 3.565012 3.803080 1.494563 20 C 4.539248 5.123614 4.383983 5.086763 2.288067 21 O 5.231722 5.231747 4.073932 4.563880 2.308019 22 O 5.948677 4.928572 3.759343 3.679512 2.442338 23 O 4.928282 5.948316 5.188414 5.996163 3.443946 16 17 18 19 20 16 H 0.000000 17 C 2.151159 0.000000 18 H 2.657013 1.064023 0.000000 19 C 2.248048 2.288071 3.334084 0.000000 20 C 3.334078 1.494555 2.248043 2.281655 0.000000 21 O 3.315928 2.308023 3.315934 1.392204 1.392219 22 O 2.836302 3.443950 4.466835 1.186831 3.410912 23 O 4.466832 2.442340 2.836315 3.410899 1.186827 21 22 23 21 O 0.000000 22 O 2.268456 0.000000 23 O 2.268452 4.481708 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): 1.0797934 0.7031273 0.5895441 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.3082471117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000109 -0.000002 -0.000200 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646999429 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 1.52D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-11 9.11D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 5.76D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.69D-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 0.000491644 -0.000003241 -0.000453697 2 6 0.000482309 -0.000000811 -0.000451036 3 6 0.000282458 -0.000006527 -0.000346607 4 6 -0.000006200 0.000008437 -0.000221811 5 6 -0.000010102 -0.000008181 -0.000218409 6 1 0.000026656 -0.000000023 -0.000031360 7 1 0.000047555 0.000001609 -0.000030526 8 1 0.000043462 -0.000003271 -0.000045886 9 1 0.000045149 0.000002099 -0.000047570 10 1 0.000049683 -0.000001055 -0.000029648 11 1 -0.000018740 -0.000000935 -0.000014469 12 1 -0.000019711 0.000001225 -0.000014126 13 6 0.000279190 0.000004942 -0.000342475 14 1 0.000025963 -0.000000161 -0.000030675 15 6 -0.001018123 -0.000025920 0.000646419 16 1 -0.000149546 0.000020855 0.000042758 17 6 -0.001019420 0.000025632 0.000647783 18 1 -0.000149844 -0.000021145 0.000042811 19 6 -0.000122686 -0.000010358 0.000240325 20 6 -0.000124868 0.000011804 0.000242508 21 8 0.000547914 0.000001950 0.000051915 22 8 0.000161232 0.000020260 0.000179319 23 8 0.000156024 -0.000017184 0.000184460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019420 RMS 0.000267216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 47 Maximum DWI gradient std dev = 0.015922737 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 10.94122 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314124 -0.782917 -1.680402 2 6 0 1.312184 0.781584 -1.680699 3 6 0 1.902620 1.426130 -0.440863 4 6 0 2.409213 0.737506 0.565190 5 6 0 2.409587 -0.735345 0.566160 6 1 0 1.904889 2.500316 -0.424611 7 1 0 1.872699 1.139220 -2.538628 8 1 0 0.299066 1.144667 -1.812925 9 1 0 0.302146 -1.148544 -1.814392 10 1 0 1.877202 -1.139549 -2.537090 11 1 0 2.835391 1.239610 1.412641 12 1 0 2.835626 -1.236117 1.414470 13 6 0 1.903857 -1.425546 -0.439244 14 1 0 1.906777 -2.499710 -0.421648 15 6 0 -0.977253 -0.657795 1.628655 16 1 0 -0.614590 -1.328504 2.370879 17 6 0 -0.977747 0.657727 1.628734 18 1 0 -0.615587 1.328617 2.371042 19 6 0 -1.571283 -1.141018 0.345003 20 6 0 -1.572147 1.140656 0.345153 21 8 0 -1.909392 -0.000272 -0.377830 22 8 0 -1.749704 -2.241088 -0.063054 23 8 0 -1.751382 2.240624 -0.062807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564502 0.000000 3 C 2.600514 1.516986 0.000000 4 C 2.924652 2.499886 1.320220 0.000000 5 C 2.499868 2.924678 2.437844 1.472852 0.000000 6 H 3.564496 2.209773 1.074312 2.083638 3.421382 7 H 2.177881 1.085413 2.117506 3.175360 3.666327 8 H 2.182541 1.084307 2.129123 3.205297 3.694427 9 H 1.084314 2.182532 3.328220 3.695852 3.206098 10 H 1.085430 2.177935 3.313234 3.664766 3.174425 11 H 3.996471 3.478318 2.083345 1.073270 2.190499 12 H 3.478303 3.996506 3.376435 2.190500 1.073272 13 C 1.516980 2.600521 2.851676 2.437840 1.320218 14 H 2.209769 3.564497 3.925889 3.421382 2.083642 15 C 4.026899 4.273775 4.113309 3.813918 3.550435 16 H 4.520009 4.957844 4.672285 4.083172 3.571344 17 C 4.275337 4.026347 3.629076 3.550914 3.813626 18 H 4.959492 4.520194 3.775935 3.572104 4.082795 19 C 3.543455 4.014256 4.390425 4.407004 4.007593 20 C 4.016661 3.542933 3.573979 4.007764 4.407088 21 O 3.563746 3.561927 4.070631 4.481512 4.481632 22 O 3.758872 4.596573 5.189480 5.153960 4.467983 23 O 4.599537 3.759230 3.762720 4.468142 5.154188 6 7 8 9 10 6 H 0.000000 7 H 2.514496 0.000000 8 H 2.518703 1.732915 0.000000 9 H 4.220718 2.867929 2.293214 0.000000 10 H 4.208557 2.278773 2.869246 1.732967 0.000000 11 H 2.414686 4.068093 4.104416 4.747036 4.709447 12 H 4.267250 4.711310 4.745350 4.105087 4.067275 13 C 3.925889 3.314575 3.326913 2.129141 2.117419 14 H 5.000027 4.210057 4.219227 2.517981 2.515156 15 C 4.743027 5.358893 4.089295 3.705707 5.072813 16 H 5.368650 6.031544 4.945257 4.288273 5.507531 17 C 3.990107 5.071862 3.703023 4.093392 5.360506 18 H 3.942252 5.507476 4.286725 4.949386 6.032876 19 C 5.092680 5.037442 3.657761 2.858807 4.494275 20 C 3.811954 4.492567 2.856354 3.662929 5.040304 21 O 4.561125 4.502411 2.871876 2.876307 4.505403 22 O 5.997307 5.538660 4.326991 2.910486 4.526444 23 O 3.683294 4.525123 2.910047 4.332608 5.542045 11 12 13 14 15 11 H 0.000000 12 H 2.475727 0.000000 13 C 3.376431 2.083346 0.000000 14 H 4.267253 2.414696 1.074312 0.000000 15 C 4.264160 3.862431 3.628559 3.989237 0.000000 16 H 4.406336 3.581514 3.774756 3.940460 1.064082 17 C 3.863329 4.263140 4.113417 4.742779 1.315522 18 H 3.582695 4.404970 4.672335 5.368195 2.151226 19 C 5.121134 4.535818 3.573877 3.811915 1.494703 20 C 4.536046 5.120639 4.391272 5.093443 2.288166 21 O 5.220733 5.220617 4.071369 4.562046 2.308073 22 O 5.942729 4.921208 3.762331 3.683114 2.442412 23 O 4.921124 5.942282 5.190691 5.998471 3.444003 16 17 18 19 20 16 H 0.000000 17 C 2.151226 0.000000 18 H 2.657121 1.064084 0.000000 19 C 2.248241 2.288172 3.334259 0.000000 20 C 3.334251 1.494694 2.248235 2.281674 0.000000 21 O 3.316039 2.308077 3.316047 1.392160 1.392176 22 O 2.836428 3.444008 4.466972 1.186802 3.410916 23 O 4.466967 2.442414 2.836442 3.410902 1.186797 21 22 23 21 O 0.000000 22 O 2.268445 0.000000 23 O 2.268440 4.481713 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): 1.0779953 0.6998366 0.5877563 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.5138272830 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000162 -0.000002 -0.000197 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647181921 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.67D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.81D-09 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-11 9.58D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-13 5.85D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427884 -0.000003445 -0.000416716 2 6 0.000416618 -0.000001087 -0.000413336 3 6 0.000228610 -0.000006819 -0.000315706 4 6 -0.000035079 0.000008010 -0.000204109 5 6 -0.000040090 -0.000007722 -0.000200038 6 1 0.000021637 -0.000000040 -0.000028492 7 1 0.000041648 0.000001447 -0.000027466 8 1 0.000037951 -0.000003085 -0.000042291 9 1 0.000040074 0.000001729 -0.000044358 10 1 0.000044191 -0.000000709 -0.000026325 11 1 -0.000019928 -0.000000957 -0.000013758 12 1 -0.000021167 0.000001313 -0.000013386 13 6 0.000224163 0.000005037 -0.000310892 14 1 0.000020721 -0.000000170 -0.000027690 15 6 -0.000944853 -0.000027398 0.000592488 16 1 -0.000142244 0.000022356 0.000033698 17 6 -0.000946373 0.000027092 0.000594038 18 1 -0.000142600 -0.000022703 0.000033728 19 6 -0.000084766 -0.000011033 0.000220469 20 6 -0.000087311 0.000012600 0.000222923 21 8 0.000572084 0.000002173 0.000054464 22 8 0.000197431 0.000021772 0.000163513 23 8 0.000191398 -0.000018365 0.000169241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946373 RMS 0.000247112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 63 Maximum DWI gradient std dev = 0.018474093 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 11.22172 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322336 -0.782970 -1.688665 2 6 0 1.320140 0.781545 -1.688883 3 6 0 1.906730 1.426124 -0.447254 4 6 0 2.408267 0.737558 0.561317 5 6 0 2.408522 -0.735391 0.562377 6 1 0 1.909603 2.500312 -0.431335 7 1 0 1.882459 1.139614 -2.545444 8 1 0 0.306954 1.143967 -1.822953 9 1 0 0.310471 -1.148241 -1.825009 10 1 0 1.887748 -1.139775 -2.543741 11 1 0 2.830950 1.239659 1.410510 12 1 0 2.830888 -1.236123 1.412539 13 6 0 1.907863 -1.425577 -0.445519 14 1 0 1.911239 -2.499741 -0.428138 15 6 0 -0.995868 -0.657802 1.640770 16 1 0 -0.643635 -1.328570 2.388028 17 6 0 -0.996397 0.657728 1.640882 18 1 0 -0.644701 1.328651 2.388256 19 6 0 -1.572753 -1.141009 0.349165 20 6 0 -1.573674 1.140685 0.349372 21 8 0 -1.900898 -0.000240 -0.378129 22 8 0 -1.746471 -2.241066 -0.060870 23 8 0 -1.748249 2.240652 -0.060525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564516 0.000000 3 C 2.600521 1.516976 0.000000 4 C 2.924665 2.499871 1.320180 0.000000 5 C 2.499851 2.924696 2.437888 1.472950 0.000000 6 H 3.564505 2.209764 1.074309 2.083584 3.421426 7 H 2.178103 1.085409 2.117801 3.176490 3.667552 8 H 2.182228 1.084375 2.128719 3.203970 3.693017 9 H 1.084383 2.182209 3.327704 3.694799 3.204977 10 H 1.085429 2.178171 3.313526 3.665611 3.175327 11 H 3.996477 3.478312 2.083324 1.073264 2.190570 12 H 3.478295 3.996519 3.376456 2.190572 1.073266 13 C 1.516970 2.600531 2.851702 2.437884 1.320179 14 H 2.209759 3.564507 3.925914 3.421428 2.083589 15 C 4.058925 4.303743 4.138559 3.834108 3.571949 16 H 4.558744 4.993015 4.704416 4.113377 3.605624 17 C 4.305579 4.058203 3.657717 3.572614 3.833722 18 H 4.994943 4.558836 3.815680 3.606620 4.112940 19 C 3.558439 4.027243 4.396733 4.407102 4.007560 20 C 4.030002 3.557756 3.581802 4.007904 4.407145 21 O 3.566428 3.564316 4.066611 4.471667 4.471700 22 O 3.767405 4.603336 5.190708 5.149871 4.463122 23 O 4.606693 3.767699 3.764557 4.463475 5.150106 6 7 8 9 10 6 H 0.000000 7 H 2.514298 0.000000 8 H 2.518880 1.733271 0.000000 9 H 4.220366 2.867831 2.292212 0.000000 10 H 4.208678 2.279395 2.869482 1.733336 0.000000 11 H 2.414646 4.069302 4.103047 4.745889 4.710354 12 H 4.267269 4.712671 4.743783 4.103893 4.068285 13 C 3.925915 3.315198 3.326078 2.128748 2.117692 14 H 5.000054 4.210548 4.218512 2.517987 2.515121 15 C 4.765403 5.388864 4.115956 3.736131 5.104672 16 H 5.397051 6.067308 4.974878 4.323484 5.546700 17 C 4.016719 5.103465 3.732734 4.120901 5.390768 18 H 3.980872 5.546500 4.321346 4.979854 6.068856 19 C 5.098549 5.051583 3.670492 2.876389 4.510430 20 C 3.819857 4.508305 2.873285 3.676563 5.054903 21 O 4.558015 4.506696 2.875992 2.881235 4.510239 22 O 5.998732 5.547182 4.333582 2.921893 4.537074 23 O 3.685757 4.535322 2.921084 4.340084 5.551047 11 12 13 14 15 11 H 0.000000 12 H 2.475784 0.000000 13 C 3.376451 2.083326 0.000000 14 H 4.267272 2.414659 1.074310 0.000000 15 C 4.277606 3.876932 3.657012 4.015519 0.000000 16 H 4.429908 3.610046 3.814255 3.978670 1.064139 17 C 3.878183 4.276321 4.138594 4.764955 1.315530 18 H 3.611655 4.428296 4.704427 5.396433 2.151290 19 C 5.117288 4.531210 3.581507 3.819496 1.494834 20 C 4.531725 5.116611 4.397574 5.099200 2.288259 21 O 5.208355 5.208041 4.067283 4.558771 2.308121 22 O 5.935755 4.912541 3.763926 3.685192 2.442480 23 O 4.912738 5.935182 5.191976 5.999860 3.444056 16 17 18 19 20 16 H 0.000000 17 C 2.151289 0.000000 18 H 2.657221 1.064141 0.000000 19 C 2.248422 2.288268 3.334425 0.000000 20 C 3.334414 1.494824 2.248415 2.281694 0.000000 21 O 3.316142 2.308127 3.316152 1.392117 1.392136 22 O 2.836546 3.444063 4.467101 1.186773 3.410923 23 O 4.467094 2.442482 2.836563 3.410906 1.186768 21 22 23 21 O 0.000000 22 O 2.268436 0.000000 23 O 2.268429 4.481719 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): 1.0762962 0.6968898 0.5861743 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.7927314504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000219 -0.000003 -0.000193 Rot= 1.000000 0.000001 0.000093 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647350394 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.68D-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= 1.20D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.80D-09 1.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-11 1.00D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-13 5.91D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370033 -0.000003744 -0.000383220 2 6 0.000356172 -0.000001406 -0.000378873 3 6 0.000180039 -0.000007053 -0.000287958 4 6 -0.000061933 0.000007682 -0.000187718 5 6 -0.000068448 -0.000007332 -0.000182750 6 1 0.000017187 -0.000000064 -0.000025957 7 1 0.000036095 0.000001351 -0.000024763 8 1 0.000032794 -0.000002965 -0.000038846 9 1 0.000035516 0.000001369 -0.000041426 10 1 0.000039185 -0.000000357 -0.000023251 11 1 -0.000021020 -0.000000955 -0.000013064 12 1 -0.000022623 0.000001406 -0.000012660 13 6 0.000173982 0.000005029 -0.000282239 14 1 0.000015967 -0.000000178 -0.000025000 15 6 -0.000878283 -0.000028930 0.000542871 16 1 -0.000135513 0.000023814 0.000025124 17 6 -0.000880091 0.000028574 0.000544662 18 1 -0.000135944 -0.000024238 0.000025124 19 6 -0.000050140 -0.000011897 0.000202407 20 6 -0.000053150 0.000013606 0.000205212 21 8 0.000592978 0.000002459 0.000058428 22 8 0.000232134 0.000023595 0.000148707 23 8 0.000225061 -0.000019768 0.000155189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880091 RMS 0.000229783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 63 Maximum DWI gradient std dev = 0.021267944 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 11.50221 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329964 -0.783029 -1.696862 2 6 0 1.327423 0.781493 -1.696972 3 6 0 1.910144 1.426110 -0.453555 4 6 0 2.406676 0.737608 0.557486 5 6 0 2.406763 -0.735432 0.558667 6 1 0 1.913583 2.500299 -0.437949 7 1 0 1.891557 1.140025 -2.552139 8 1 0 0.314179 1.143225 -1.832911 9 1 0 0.318283 -1.148017 -1.835772 10 1 0 1.897907 -1.139948 -2.550213 11 1 0 2.825876 1.239712 1.408394 12 1 0 2.825400 -1.236123 1.410688 13 6 0 1.911124 -1.425608 -0.451668 14 1 0 1.914855 -2.499771 -0.434446 15 6 0 -1.014511 -0.657810 1.652814 16 1 0 -0.673098 -1.328636 2.405100 17 6 0 -1.015084 0.657728 1.652966 18 1 0 -0.674253 1.328677 2.405409 19 6 0 -1.573608 -1.140996 0.353262 20 6 0 -1.574603 1.140719 0.353539 21 8 0 -1.891443 -0.000201 -0.378481 22 8 0 -1.742430 -2.241038 -0.058775 23 8 0 -1.744335 2.240686 -0.058310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564524 0.000000 3 C 2.600523 1.516965 0.000000 4 C 2.924675 2.499859 1.320145 0.000000 5 C 2.499834 2.924713 2.437927 1.473040 0.000000 6 H 3.564507 2.209754 1.074307 2.083533 3.421465 7 H 2.178307 1.085404 2.118076 3.177586 3.668772 8 H 2.181922 1.084433 2.128321 3.202665 3.691599 9 H 1.084440 2.181889 3.327263 3.693866 3.203952 10 H 1.085430 2.178395 3.313726 3.666313 3.176114 11 H 3.996480 3.478308 2.083306 1.073258 2.190636 12 H 3.478288 3.996531 3.376475 2.190639 1.073261 13 C 1.516958 2.600535 2.851719 2.437922 1.320143 14 H 2.209750 3.564511 3.925931 3.421467 2.083540 15 C 4.090546 4.333280 4.163306 3.853758 3.592811 16 H 4.597394 5.028094 4.736420 4.143434 3.639608 17 C 4.335479 4.089590 3.685757 3.593731 3.853236 18 H 5.030389 4.597352 3.855162 3.640921 4.142905 19 C 3.572378 4.039234 4.401990 4.406078 4.006249 20 C 4.042457 3.571470 3.588357 4.006829 4.406052 21 O 3.567690 3.565188 4.061042 4.460294 4.460200 22 O 3.774748 4.609054 5.190869 5.144627 4.456892 23 O 4.612919 3.774938 3.764966 4.457504 5.144857 6 7 8 9 10 6 H 0.000000 7 H 2.514086 0.000000 8 H 2.519059 1.733615 0.000000 9 H 4.220083 2.867667 2.291248 0.000000 10 H 4.208716 2.279983 2.869772 1.733696 0.000000 11 H 2.414610 4.070468 4.101706 4.744880 4.711101 12 H 4.267285 4.714037 4.742200 4.102792 4.069180 13 C 3.925931 3.315846 3.325202 2.128366 2.117939 14 H 5.000071 4.211090 4.217735 2.517934 2.515129 15 C 4.787345 5.418401 4.142393 3.766547 5.136153 16 H 5.425365 6.102947 5.004553 4.358951 5.585767 17 C 4.042782 5.134597 3.762179 4.148479 5.420689 18 H 4.019238 5.585360 4.356001 5.010664 6.104777 19 C 5.103484 5.064759 3.682494 2.893298 4.525659 20 C 3.826532 4.522967 2.889302 3.689772 5.068682 21 O 4.553488 4.509545 2.878812 2.885146 4.513825 22 O 5.999206 5.554665 4.339404 2.932396 4.546615 23 O 3.686718 4.544265 2.931059 4.347077 5.559153 11 12 13 14 15 11 H 0.000000 12 H 2.475837 0.000000 13 C 3.376468 2.083309 0.000000 14 H 4.267289 2.414626 1.074307 0.000000 15 C 4.290560 3.890756 3.684793 4.041121 0.000000 16 H 4.453387 3.638256 3.853405 4.016476 1.064191 17 C 3.892493 4.288904 4.163229 4.786610 1.315538 18 H 3.640448 4.451432 4.736365 5.424507 2.151350 19 C 5.112391 4.525315 3.587796 3.825720 1.494956 20 C 4.526228 5.111455 4.402805 5.103960 2.288346 21 O 5.194556 5.193962 4.061608 4.553997 2.308164 22 O 5.927700 4.902473 3.764007 3.685621 2.442543 23 O 4.903061 5.926942 5.192189 6.000257 3.444106 16 17 18 19 20 16 H 0.000000 17 C 2.151349 0.000000 18 H 2.657313 1.064193 0.000000 19 C 2.248591 2.288359 3.334581 0.000000 20 C 3.334566 1.494943 2.248584 2.281716 0.000000 21 O 3.316236 2.308171 3.316249 1.392078 1.392099 22 O 2.836658 3.444116 4.467222 1.186747 3.410931 23 O 4.467213 2.442545 2.836678 3.410911 1.186741 21 22 23 21 O 0.000000 22 O 2.268428 0.000000 23 O 2.268419 4.481724 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): 1.0747079 0.6943139 0.5848159 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.1511730613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000279 -0.000003 -0.000188 Rot= 1.000000 0.000001 0.000093 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647506672 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.69D-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= 1.20D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.78D-09 1.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-11 1.05D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-13 5.96D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318084 -0.000004156 -0.000353095 2 6 0.000300692 -0.000001802 -0.000347429 3 6 0.000136599 -0.000007250 -0.000263203 4 6 -0.000086517 0.000007433 -0.000172707 5 6 -0.000095100 -0.000006981 -0.000166518 6 1 0.000013282 -0.000000096 -0.000023733 7 1 0.000030876 0.000001329 -0.000022418 8 1 0.000027957 -0.000002920 -0.000035538 9 1 0.000031509 0.000001006 -0.000038811 10 1 0.000034700 0.000000021 -0.000020381 11 1 -0.000021972 -0.000000924 -0.000012388 12 1 -0.000024076 0.000001510 -0.000011948 13 6 0.000128312 0.000004922 -0.000256267 14 1 0.000011643 -0.000000185 -0.000022568 15 6 -0.000818003 -0.000030457 0.000497257 16 1 -0.000129284 0.000025172 0.000017107 17 6 -0.000820187 0.000030010 0.000499366 18 1 -0.000129814 -0.000025702 0.000017063 19 6 -0.000018690 -0.000012903 0.000185997 20 6 -0.000022303 0.000014781 0.000189264 21 8 0.000610934 0.000002829 0.000063318 22 8 0.000264883 0.000025652 0.000135085 23 8 0.000256474 -0.000021288 0.000142548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820187 RMS 0.000215083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 63 Maximum DWI gradient std dev = 0.024224439 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 11.78269 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336968 -0.783098 -1.704965 2 6 0 1.333960 0.781426 -1.704924 3 6 0 1.912832 1.426088 -0.459747 4 6 0 2.404415 0.737655 0.553716 5 6 0 2.404262 -0.735468 0.555059 6 1 0 1.916821 2.500276 -0.444448 7 1 0 1.899862 1.140472 -2.558698 8 1 0 0.320650 1.142418 -1.842700 9 1 0 0.325556 -1.147896 -1.846673 10 1 0 1.907662 -1.140050 -2.556467 11 1 0 2.820171 1.239770 1.406299 12 1 0 2.819112 -1.236115 1.408951 13 6 0 1.913588 -1.425640 -0.457658 14 1 0 1.917567 -2.499801 -0.440535 15 6 0 -1.033112 -0.657820 1.664725 16 1 0 -0.702876 -1.328703 2.422000 17 6 0 -1.033744 0.657728 1.664929 18 1 0 -0.704146 1.328694 2.422412 19 6 0 -1.573816 -1.140978 0.357274 20 6 0 -1.574906 1.140759 0.357639 21 8 0 -1.881035 -0.000154 -0.378872 22 8 0 -1.737541 -2.241002 -0.056789 23 8 0 -1.739609 2.240725 -0.056172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564527 0.000000 3 C 2.600517 1.516953 0.000000 4 C 2.924683 2.499848 1.320113 0.000000 5 C 2.499819 2.924728 2.437962 1.473123 0.000000 6 H 3.564503 2.209744 1.074305 2.083486 3.421499 7 H 2.178493 1.085399 2.118335 3.178672 3.670021 8 H 2.181624 1.084479 2.127927 3.201362 3.690141 9 H 1.084487 2.181572 3.326921 3.693078 3.203035 10 H 1.085432 2.178608 3.313808 3.666848 3.176774 11 H 3.996480 3.478306 2.083292 1.073253 2.190697 12 H 3.478282 3.996544 3.376492 2.190701 1.073256 13 C 1.516946 2.600535 2.851728 2.437956 1.320111 14 H 2.209739 3.564509 3.925939 3.421502 2.083495 15 C 4.121623 4.362223 4.187438 3.872761 3.612884 16 H 4.635783 5.062889 4.768151 4.173197 3.673106 17 C 4.364909 4.120343 3.713076 3.614155 3.872040 18 H 5.065674 4.635545 3.894214 3.674848 4.172527 19 C 3.585188 4.050119 4.406140 4.403881 4.003582 20 C 4.053957 3.583962 3.593584 4.004489 4.403746 21 O 3.567502 3.564475 4.053904 4.447377 4.447099 22 O 3.780816 4.613625 5.189908 5.138181 4.449217 23 O 4.618154 3.780842 3.763886 4.450182 5.138385 6 7 8 9 10 6 H 0.000000 7 H 2.513844 0.000000 8 H 2.519256 1.733946 0.000000 9 H 4.219896 2.867412 2.290323 0.000000 10 H 4.208644 2.280537 2.870144 1.734050 0.000000 11 H 2.414577 4.071613 4.100376 4.744037 4.711659 12 H 4.267298 4.715446 4.740566 4.101791 4.069952 13 C 3.925939 3.316548 3.324261 2.127992 2.118159 14 H 5.000079 4.211712 4.216867 2.517810 2.515191 15 C 4.808771 5.447338 4.168400 3.796850 5.167122 16 H 5.453478 6.138276 5.034056 4.394535 5.624556 17 C 4.068204 5.165086 3.791144 4.176042 5.450143 18 H 4.057211 5.623856 4.390455 5.041714 6.140479 19 C 5.107450 5.076845 3.693615 2.909475 4.539887 20 C 3.831943 4.536413 2.904244 3.702525 5.081573 21 O 4.547545 4.510860 2.880223 2.888044 4.516139 22 O 5.998697 5.560991 4.344325 2.941927 4.554996 23 O 3.686137 4.551807 2.939835 4.353568 5.566300 11 12 13 14 15 11 H 0.000000 12 H 2.475887 0.000000 13 C 3.376483 2.083296 0.000000 14 H 4.267304 2.414598 1.074305 0.000000 15 C 4.302955 3.903776 3.711751 4.065897 0.000000 16 H 4.476668 3.665956 3.892006 4.053677 1.064240 17 C 3.906190 4.300775 4.187190 4.807619 1.315548 18 H 3.668952 4.474226 4.767986 5.452268 2.151405 19 C 5.106422 4.518063 3.592650 3.830490 1.495069 20 C 4.519535 5.105113 4.406893 5.107654 2.288427 21 O 5.179343 5.178348 4.054305 4.547683 2.308200 22 O 5.918542 4.890938 3.762480 3.684298 2.442601 23 O 4.892069 5.917511 5.191269 5.999605 3.444153 16 17 18 19 20 16 H 0.000000 17 C 2.151404 0.000000 18 H 2.657397 1.064242 0.000000 19 C 2.248749 2.288446 3.334727 0.000000 20 C 3.334706 1.495052 2.248740 2.281738 0.000000 21 O 3.316321 2.308209 3.316338 1.392040 1.392065 22 O 2.836763 3.444166 4.467335 1.186721 3.410940 23 O 4.467323 2.442604 2.836788 3.410915 1.186715 21 22 23 21 O 0.000000 22 O 2.268420 0.000000 23 O 2.268408 4.481728 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): 1.0732431 0.6921302 0.5836951 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.5943956578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000341 -0.000004 -0.000183 Rot= 1.000000 0.000001 0.000092 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647652484 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.75D-09 1.76D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-11 1.10D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-13 6.01D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272068 -0.000004708 -0.000326241 2 6 0.000249816 -0.000002321 -0.000318760 3 6 0.000098202 -0.000007429 -0.000241308 4 6 -0.000108582 0.000007251 -0.000159144 5 6 -0.000120041 -0.000006633 -0.000151275 6 1 0.000009915 -0.000000138 -0.000021805 7 1 0.000025950 0.000001397 -0.000020439 8 1 0.000023392 -0.000002967 -0.000032335 9 1 0.000028106 0.000000625 -0.000036558 10 1 0.000030771 0.000000455 -0.000017656 11 1 -0.000022735 -0.000000855 -0.000011730 12 1 -0.000025538 0.000001632 -0.000011250 13 6 0.000086789 0.000004711 -0.000232717 14 1 0.000007688 -0.000000190 -0.000020357 15 6 -0.000763553 -0.000031917 0.000455360 16 1 -0.000123478 0.000026366 0.000009731 17 6 -0.000766239 0.000031314 0.000457892 18 1 -0.000124138 -0.000027042 0.000009627 19 6 0.000009703 -0.000013989 0.000171095 20 6 0.000005295 0.000016071 0.000174978 21 8 0.000626129 0.000003313 0.000068701 22 8 0.000295314 0.000027859 0.000122714 23 8 0.000285168 -0.000022802 0.000131476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766239 RMS 0.000202808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 17 Maximum DWI gradient std dev = 0.027234217 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 12.06316 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343330 -0.783180 -1.712947 2 6 0 1.339681 0.781341 -1.712692 3 6 0 1.914789 1.426056 -0.465815 4 6 0 2.401482 0.737701 0.550021 5 6 0 2.400988 -0.735498 0.551585 6 1 0 1.919337 2.500244 -0.450830 7 1 0 1.907232 1.140978 -2.565114 8 1 0 0.326277 1.141512 -1.852199 9 1 0 0.332289 -1.147911 -1.857725 10 1 0 1.917036 -1.140059 -2.562459 11 1 0 2.813868 1.239835 1.404223 12 1 0 2.811980 -1.236096 1.407364 13 6 0 1.915215 -1.425673 -0.463453 14 1 0 1.919319 -2.499832 -0.446362 15 6 0 -1.051593 -0.657832 1.676435 16 1 0 -0.732841 -1.328773 2.438627 17 6 0 -1.052302 0.657725 1.676705 18 1 0 -0.734264 1.328699 2.439171 19 6 0 -1.573357 -1.140955 0.361179 20 6 0 -1.574571 1.140806 0.361658 21 8 0 -1.869706 -0.000095 -0.379287 22 8 0 -1.731787 -2.240957 -0.054926 23 8 0 -1.734067 2.240772 -0.054117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564526 0.000000 3 C 2.600506 1.516941 0.000000 4 C 2.924686 2.499840 1.320086 0.000000 5 C 2.499804 2.924743 2.437992 1.473199 0.000000 6 H 3.564491 2.209734 1.074302 2.083441 3.421527 7 H 2.178660 1.085392 2.118580 3.179777 3.671344 8 H 2.181336 1.084514 2.127533 3.200031 3.688600 9 H 1.084524 2.181258 3.326714 3.692469 3.202245 10 H 1.085436 2.178812 3.313739 3.667179 3.177286 11 H 3.996476 3.478305 2.083282 1.073248 2.190754 12 H 3.478277 3.996558 3.376508 2.190758 1.073253 13 C 1.516933 2.600529 2.851730 2.437985 1.320083 14 H 2.209727 3.564502 3.925939 3.421532 2.083454 15 C 4.152021 4.390398 4.210849 3.891022 3.632029 16 H 4.673727 5.097193 4.799460 4.202515 3.705913 17 C 4.393746 4.150286 3.739566 3.633792 3.890010 18 H 5.100639 4.673202 3.932672 3.708244 4.201630 19 C 3.596813 4.059798 4.409153 4.400495 3.999509 20 C 4.064462 3.595137 3.597460 4.000872 4.400188 21 O 3.565876 3.562131 4.045219 4.432946 4.432400 22 O 3.785564 4.616968 5.187807 5.130525 4.440056 23 O 4.622377 3.785331 3.761304 4.441505 5.130666 6 7 8 9 10 6 H 0.000000 7 H 2.513553 0.000000 8 H 2.519489 1.734263 0.000000 9 H 4.219847 2.867030 2.289438 0.000000 10 H 4.208419 2.281060 2.870636 1.734398 0.000000 11 H 2.414548 4.072763 4.099031 4.743403 4.711981 12 H 4.267311 4.716952 4.738828 4.100908 4.070583 13 C 3.925940 3.317340 3.323218 2.127628 2.118350 14 H 5.000078 4.212453 4.215869 2.517598 2.515324 15 C 4.829609 5.475500 4.193736 3.826956 5.197454 16 H 5.481276 6.173094 5.063124 4.430107 5.662890 17 C 4.092911 5.194748 3.819384 4.203523 5.479006 18 H 4.094658 5.661768 4.424437 5.072913 6.175797 19 C 5.110440 5.087722 3.703689 2.924905 4.553077 20 C 3.836092 4.548511 2.917942 3.714835 5.093538 21 O 4.540227 4.510560 2.880118 2.889990 4.517209 22 O 5.997202 5.566057 4.348209 2.950465 4.562194 23 O 3.684028 4.557819 2.947285 4.359587 5.572464 11 12 13 14 15 11 H 0.000000 12 H 2.475934 0.000000 13 C 3.376496 2.083286 0.000000 14 H 4.267317 2.414575 1.074303 0.000000 15 C 4.314746 3.915863 3.737733 4.089688 0.000000 16 H 4.499654 3.692945 3.929842 4.090048 1.064284 17 C 3.919231 4.311819 4.210342 4.827848 1.315558 18 H 3.697061 4.496515 4.799118 5.479549 2.151457 19 C 5.099397 4.509405 3.596000 3.833726 1.495173 20 C 4.511668 5.097548 4.409788 5.110226 2.288502 21 O 5.162771 5.161202 4.045366 4.539812 2.308229 22 O 5.908301 4.877895 3.759283 3.681143 2.442655 23 O 4.879789 5.906867 5.189184 5.997867 3.444195 16 17 18 19 20 16 H 0.000000 17 C 2.151455 0.000000 18 H 2.657472 1.064287 0.000000 19 C 2.248896 2.288527 3.334864 0.000000 20 C 3.334835 1.495152 2.248884 2.281761 0.000000 21 O 3.316397 2.308242 3.316418 1.392004 1.392034 22 O 2.836861 3.444214 4.467440 1.186697 3.410950 23 O 4.467424 2.442659 2.836894 3.410919 1.186690 21 22 23 21 O 0.000000 22 O 2.268412 0.000000 23 O 2.268395 4.481729 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): 1.0719140 0.6903526 0.5828204 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.1260893430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000403 -0.000005 -0.000176 Rot= 1.000000 0.000001 0.000091 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647789424 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 2.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.72D-09 1.81D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-11 1.14D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-13 6.06D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 4.06D-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 0.000232075 -0.000005447 -0.000302583 2 6 0.000203067 -0.000003015 -0.000292581 3 6 0.000064827 -0.000007610 -0.000222171 4 6 -0.000127857 0.000007130 -0.000147101 5 6 -0.000143361 -0.000006251 -0.000136900 6 1 0.000007090 -0.000000195 -0.000020164 7 1 0.000021246 0.000001572 -0.000018838 8 1 0.000019044 -0.000003134 -0.000029183 9 1 0.000025392 0.000000209 -0.000034722 10 1 0.000027435 0.000000991 -0.000014987 11 1 -0.000023253 -0.000000738 -0.000011094 12 1 -0.000027038 0.000001786 -0.000010567 13 6 0.000048988 0.000004391 -0.000211301 14 1 0.000004033 -0.000000191 -0.000018324 15 6 -0.000714421 -0.000033252 0.000416901 16 1 -0.000118011 0.000027330 0.000003081 17 6 -0.000717782 0.000032394 0.000420000 18 1 -0.000118843 -0.000028209 0.000002895 19 6 0.000035164 -0.000015080 0.000157550 20 6 0.000029697 0.000017411 0.000162262 21 8 0.000638593 0.000003952 0.000074210 22 8 0.000323175 0.000030133 0.000111559 23 8 0.000310740 -0.000024177 0.000122057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717782 RMS 0.000192695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 9 Maximum DWI gradient std dev = 0.030164139 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 12.34363 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349064 -0.783280 -1.720789 2 6 0 1.344523 0.781233 -1.720231 3 6 0 1.916036 1.426014 -0.471752 4 6 0 2.397906 0.737748 0.546410 5 6 0 2.396919 -0.735520 0.548278 6 1 0 1.921186 2.500202 -0.457108 7 1 0 1.913504 1.141579 -2.571390 8 1 0 0.330967 1.140460 -1.861256 9 1 0 0.338523 -1.148109 -1.868969 10 1 0 1.926110 -1.139939 -2.568138 11 1 0 2.807037 1.239912 1.402153 12 1 0 2.803963 -1.236063 1.405972 13 6 0 1.915975 -1.425711 -0.469014 14 1 0 1.920056 -2.499866 -0.451876 15 6 0 -1.069875 -0.657849 1.687875 16 1 0 -0.762858 -1.328851 2.454872 17 6 0 -1.070686 0.657719 1.688231 18 1 0 -0.764484 1.328687 2.455589 19 6 0 -1.572228 -1.140924 0.364957 20 6 0 -1.573606 1.140860 0.365585 21 8 0 -1.857510 -0.000022 -0.379712 22 8 0 -1.725176 -2.240900 -0.053197 23 8 0 -1.727731 2.240827 -0.052140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564520 0.000000 3 C 2.600487 1.516928 0.000000 4 C 2.924686 2.499834 1.320062 0.000000 5 C 2.499790 2.924759 2.438019 1.473269 0.000000 6 H 3.564473 2.209723 1.074300 2.083400 3.421552 7 H 2.178806 1.085384 2.118818 3.180943 3.672808 8 H 2.181061 1.084540 2.127136 3.198636 3.686911 9 H 1.084551 2.180945 3.326691 3.692096 3.201611 10 H 1.085444 2.179012 3.313465 3.667248 3.177620 11 H 3.996468 3.478307 2.083275 1.073244 2.190806 12 H 3.478272 3.996573 3.376524 2.190812 1.073250 13 C 1.516920 2.600520 2.851726 2.438011 1.320059 14 H 2.209715 3.564488 3.925933 3.421558 2.083417 15 C 4.181625 4.417631 4.233454 3.908470 3.650119 16 H 4.711051 5.130789 4.830205 4.231251 3.737824 17 C 4.421888 4.179248 3.765145 3.652574 3.907031 18 H 5.135136 4.710105 3.970388 3.740974 4.230042 19 C 3.607241 4.068185 4.411035 4.395941 3.994006 20 C 4.073975 3.604918 3.600006 3.996011 4.395366 21 O 3.562877 3.558140 4.035058 4.417077 4.416140 22 O 3.788993 4.619019 5.184579 5.121687 4.429403 23 O 4.625611 3.788362 3.757263 4.431522 5.121707 6 7 8 9 10 6 H 0.000000 7 H 2.513186 0.000000 8 H 2.519787 1.734565 0.000000 9 H 4.219994 2.866467 2.288595 0.000000 10 H 4.207980 2.281555 2.871303 1.734743 0.000000 11 H 2.414521 4.073955 4.097640 4.743042 4.711999 12 H 4.267322 4.718634 4.736914 4.100167 4.071046 13 C 3.925934 3.318277 3.322020 2.127274 2.118511 14 H 5.000071 4.213372 4.214680 2.517270 2.515552 15 C 4.849812 5.502710 4.218128 3.856822 5.227043 16 H 5.508662 6.207193 5.091455 4.465569 5.700602 17 C 4.116859 5.223398 3.846626 4.230906 5.507181 18 H 4.131473 5.698872 4.457644 5.104209 6.210575 19 C 5.112487 5.097281 3.712531 2.939634 4.565239 20 C 3.839036 4.559140 2.930225 3.726775 5.104584 21 O 4.531628 4.508575 2.878385 2.891116 4.517122 22 O 5.994759 5.569780 4.350907 2.958052 4.568252 23 O 3.680471 4.562187 2.953294 4.365222 5.577667 11 12 13 14 15 11 H 0.000000 12 H 2.475980 0.000000 13 C 3.376508 2.083281 0.000000 14 H 4.267330 2.414558 1.074300 0.000000 15 C 4.325920 3.926884 3.762590 4.112329 0.000000 16 H 4.522269 3.719007 3.966691 4.125347 1.064325 17 C 3.931607 4.321920 4.232557 4.847158 1.315568 18 H 3.724698 4.518126 4.829583 5.506172 2.151505 19 C 5.091377 4.499312 3.597801 3.835360 1.495270 20 C 4.502701 5.088740 4.411464 5.111634 2.288570 21 O 5.144947 5.142548 4.034818 4.530390 2.308251 22 O 5.897038 4.863329 3.754387 3.676102 2.442704 23 O 4.866305 5.895007 5.185931 5.995024 3.444234 16 17 18 19 20 16 H 0.000000 17 C 2.151501 0.000000 18 H 2.657539 1.064329 0.000000 19 C 2.249031 2.288605 3.334991 0.000000 20 C 3.334952 1.495242 2.249016 2.281784 0.000000 21 O 3.316462 2.308269 3.316490 1.391968 1.392006 22 O 2.836953 3.444259 4.467537 1.186673 3.410961 23 O 4.467515 2.442710 2.836996 3.410922 1.186666 21 22 23 21 O 0.000000 22 O 2.268405 0.000000 23 O 2.268380 4.481728 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): 1.0707320 0.6889854 0.5821931 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7479357359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000463 -0.000006 -0.000170 Rot= 1.000000 0.000001 0.000090 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.647918927 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-06 2.75D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.69D-09 1.86D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-11 1.18D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-13 6.11D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198283 -0.000006443 -0.000282087 2 6 0.000159807 -0.000003952 -0.000268560 3 6 0.000036540 -0.000007818 -0.000205731 4 6 -0.000144030 0.000007077 -0.000136674 5 6 -0.000165273 -0.000005786 -0.000123206 6 1 0.000004832 -0.000000274 -0.000018808 7 1 0.000016650 0.000001876 -0.000017625 8 1 0.000014850 -0.000003472 -0.000025993 9 1 0.000023509 -0.000000255 -0.000033369 10 1 0.000024734 0.000001700 -0.000012242 11 1 -0.000023455 -0.000000559 -0.000010485 12 1 -0.000028629 0.000001997 -0.000009904 13 6 0.000014382 0.000003947 -0.000191689 14 1 0.000000592 -0.000000184 -0.000016425 15 6 -0.000670036 -0.000034420 0.000381587 16 1 -0.000112799 0.000028008 -0.000002777 17 6 -0.000674314 0.000033159 0.000385454 18 1 -0.000113862 -0.000029169 -0.000003076 19 6 0.000057843 -0.000016101 0.000145196 20 6 0.000050947 0.000018735 0.000151036 21 8 0.000648262 0.000004803 0.000079555 22 8 0.000348324 0.000032406 0.000101488 23 8 0.000332843 -0.000025276 0.000114335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674314 RMS 0.000184435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 19 Maximum DWI gradient std dev = 0.032876479 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 12.62410 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354223 -0.783404 -1.728481 2 6 0 1.348431 0.781095 -1.727493 3 6 0 1.916624 1.425961 -0.477560 4 6 0 2.393744 0.737799 0.542882 5 6 0 2.392043 -0.735532 0.545175 6 1 0 1.922472 2.500147 -0.463310 7 1 0 1.918485 1.142325 -2.577544 8 1 0 0.334620 1.139190 -1.869686 9 1 0 0.344351 -1.148559 -1.880502 10 1 0 1.935038 -1.139638 -2.573444 11 1 0 2.799795 1.240007 1.400060 12 1 0 2.795014 -1.236009 1.404826 13 6 0 1.915848 -1.425753 -0.474302 14 1 0 1.919717 -2.499905 -0.457016 15 6 0 -1.087879 -0.657872 1.698977 16 1 0 -0.792784 -1.328941 2.470633 17 6 0 -1.088829 0.657706 1.699448 18 1 0 -0.794684 1.328655 2.471576 19 6 0 -1.570438 -1.140882 0.368588 20 6 0 -1.572036 1.140926 0.369412 21 8 0 -1.844523 0.000072 -0.380130 22 8 0 -1.717734 -2.240827 -0.051612 23 8 0 -1.720652 2.240896 -0.050232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564509 0.000000 3 C 2.600460 1.516915 0.000000 4 C 2.924679 2.499831 1.320042 0.000000 5 C 2.499775 2.924774 2.438044 1.473333 0.000000 6 H 3.564446 2.209712 1.074297 2.083361 3.421572 7 H 2.178929 1.085374 2.119053 3.182227 3.674504 8 H 2.180801 1.084557 2.126733 3.197122 3.684986 9 H 1.084569 2.180631 3.326927 3.692038 3.201178 10 H 1.085454 2.179210 3.312909 3.666970 3.177726 11 H 3.996453 3.478311 2.083273 1.073241 2.190854 12 H 3.478268 3.996591 3.376541 2.190863 1.073249 13 C 1.516906 2.600506 2.851716 2.438033 1.320038 14 H 2.209702 3.564469 3.925920 3.421581 2.083385 15 C 4.210356 4.443752 4.255199 3.925067 3.667035 16 H 4.747611 5.163459 4.860269 4.259295 3.768640 17 C 4.449270 4.207064 3.789767 3.670473 3.923000 18 H 5.169050 4.746046 4.007252 3.772936 4.257595 19 C 3.616509 4.075211 4.411831 4.390280 3.987073 20 C 4.082547 3.613255 3.601299 3.989989 4.389294 21 O 3.558632 3.552512 4.023541 4.399897 4.398386 22 O 3.791160 4.619735 5.180282 5.111739 4.417277 23 O 4.627933 3.789920 3.751867 4.420332 5.111544 6 7 8 9 10 6 H 0.000000 7 H 2.512705 0.000000 8 H 2.520194 1.734849 0.000000 9 H 4.220422 2.865644 2.287795 0.000000 10 H 4.207239 2.282027 2.872224 1.735089 0.000000 11 H 2.414497 4.075240 4.096156 4.743052 4.711608 12 H 4.267332 4.720598 4.734717 4.099607 4.071300 13 C 3.925922 3.319437 3.320589 2.126932 2.118638 14 H 5.000057 4.214555 4.213215 2.516789 2.515915 15 C 4.869373 5.528795 4.241261 3.886480 5.255827 16 H 5.535572 6.240371 5.118699 4.500887 5.737557 17 C 4.140055 5.250853 3.872565 4.258244 5.534603 18 H 4.167600 5.734948 4.489742 5.135618 6.244685 19 C 5.113666 5.105420 3.719926 2.953791 4.576453 20 C 3.840898 4.568182 2.940901 3.738501 5.114777 21 O 4.521897 4.504842 2.874897 2.891650 4.516044 22 O 5.991447 5.572086 4.352248 2.964807 4.573292 23 O 3.675622 4.564809 2.957755 4.370644 5.581996 11 12 13 14 15 11 H 0.000000 12 H 2.476025 0.000000 13 C 3.376518 2.083281 0.000000 14 H 4.267342 2.414546 1.074297 0.000000 15 C 4.336508 3.936703 3.786180 4.133645 0.000000 16 H 4.544474 3.743912 4.002337 4.159320 1.064362 17 C 3.943362 4.330958 4.253713 4.865408 1.315579 18 H 3.751838 4.538875 4.859212 5.531952 2.151549 19 C 5.082470 4.487763 3.598028 3.835329 1.495359 20 C 4.492767 5.078684 4.411919 5.111846 2.288630 21 O 5.126032 5.122428 4.022715 4.519436 2.308265 22 O 5.884863 4.847243 3.747790 3.669131 2.442749 23 O 4.851759 5.881947 5.181533 5.991072 3.444269 16 17 18 19 20 16 H 0.000000 17 C 2.151542 0.000000 18 H 2.657597 1.064366 0.000000 19 C 2.249156 2.288680 3.335111 0.000000 20 C 3.335057 1.495322 2.249136 2.281809 0.000000 21 O 3.316516 2.308290 3.316553 1.391933 1.391981 22 O 2.837038 3.444303 4.467627 1.186651 3.410973 23 O 4.467598 2.442759 2.837096 3.410923 1.186643 21 22 23 21 O 0.000000 22 O 2.268397 0.000000 23 O 2.268363 4.481723 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): 1.0697065 0.6880224 0.5818079 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4593980988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000521 -0.000008 -0.000164 Rot= 1.000000 0.000002 0.000088 -0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648042243 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.78D-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= 1.18D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.65D-09 1.91D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.86D-11 1.22D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-13 6.15D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171016 -0.000007808 -0.000264805 2 6 0.000119185 -0.000005213 -0.000246323 3 6 0.000013529 -0.000008078 -0.000192000 4 6 -0.000156703 0.000007105 -0.000127997 5 6 -0.000186143 -0.000005173 -0.000109921 6 1 0.000003193 -0.000000390 -0.000017752 7 1 0.000011972 0.000002330 -0.000016796 8 1 0.000010756 -0.000004067 -0.000022633 9 1 0.000022697 -0.000000771 -0.000032590 10 1 0.000022703 0.000002695 -0.000009207 11 1 -0.000023249 -0.000000305 -0.000009921 12 1 -0.000030400 0.000002301 -0.000009276 13 6 -0.000017710 0.000003356 -0.000173507 14 1 -0.000002744 -0.000000154 -0.000014605 15 6 -0.000629779 -0.000035416 0.000349108 16 1 -0.000107765 0.000028355 -0.000007805 17 6 -0.000635314 0.000033523 0.000354025 18 1 -0.000109140 -0.000029908 -0.000008260 19 6 0.000077914 -0.000016983 0.000133854 20 6 0.000069079 0.000019989 0.000141241 21 8 0.000655007 0.000005942 0.000084530 22 8 0.000370732 0.000034640 0.000092292 23 8 0.000351164 -0.000025970 0.000108347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655007 RMS 0.000177698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 21 Maximum DWI gradient std dev = 0.035264320 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 12.90457 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358907 -0.783559 -1.736031 2 6 0 1.351345 0.780916 -1.734429 3 6 0 1.916646 1.425894 -0.483258 4 6 0 2.389086 0.737857 0.539422 5 6 0 2.386348 -0.735529 0.542313 6 1 0 1.923357 2.500080 -0.469492 7 1 0 1.921927 1.143288 -2.583621 8 1 0 0.337116 1.137599 -1.877248 9 1 0 0.349935 -1.149358 -1.892491 10 1 0 1.944084 -1.139078 -2.578303 11 1 0 2.792309 1.240127 1.397894 12 1 0 2.785060 -1.235925 1.403995 13 6 0 1.914813 -1.425804 -0.479270 14 1 0 1.918219 -2.499949 -0.461707 15 6 0 -1.105535 -0.657908 1.709681 16 1 0 -0.822480 -1.329054 2.485812 17 6 0 -1.106674 0.657681 1.710305 18 1 0 -0.824751 1.328592 2.487059 19 6 0 -1.568015 -1.140828 0.372054 20 6 0 -1.569908 1.141004 0.373140 21 8 0 -1.830843 0.000191 -0.380522 22 8 0 -1.709507 -2.240734 -0.050177 23 8 0 -1.712907 2.240981 -0.048370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564494 0.000000 3 C 2.600422 1.516901 0.000000 4 C 2.924664 2.499831 1.320026 0.000000 5 C 2.499759 2.924789 2.438066 1.473392 0.000000 6 H 3.564408 2.209702 1.074294 2.083324 3.421589 7 H 2.179022 1.085360 2.119297 3.183710 3.676561 8 H 2.180561 1.084565 2.126320 3.195413 3.682694 9 H 1.084580 2.180312 3.327528 3.692413 3.201016 10 H 1.085471 2.179413 3.311955 3.666213 3.177529 11 H 3.996427 3.478318 2.083273 1.073237 2.190899 12 H 3.478263 3.996610 3.376559 2.190912 1.073249 13 C 1.516891 2.600487 2.851701 2.438052 1.320021 14 H 2.209690 3.564442 3.925903 3.421603 2.083358 15 C 4.238184 4.468598 4.276073 3.940818 3.682665 16 H 4.783302 5.194990 4.889573 4.286573 3.798162 17 C 4.475880 4.233584 3.813442 3.687510 3.937822 18 H 5.202311 4.780826 4.043206 3.804077 4.284132 19 C 3.624712 4.080813 4.411631 4.383619 3.978723 20 C 4.090294 3.620114 3.601478 3.982940 4.382004 21 O 3.553333 3.545266 4.010843 4.381580 4.379224 22 O 3.792180 4.619078 5.175008 5.100793 4.403716 23 O 4.629479 3.790016 3.745284 4.408086 5.100236 6 7 8 9 10 6 H 0.000000 7 H 2.512056 0.000000 8 H 2.520772 1.735114 0.000000 9 H 4.221253 2.864445 2.287043 0.000000 10 H 4.206064 2.282480 2.873513 1.735440 0.000000 11 H 2.414475 4.076690 4.094513 4.743570 4.710652 12 H 4.267343 4.723001 4.732082 4.099286 4.071280 13 C 3.925905 3.320930 3.318810 2.126607 2.118728 14 H 5.000037 4.216125 4.211342 2.516099 2.516469 15 C 4.888340 5.553583 4.262763 3.916065 5.283797 16 H 5.561987 6.272431 5.144446 4.536120 5.773667 17 C 4.162575 5.276935 3.896843 4.285702 5.561261 18 H 4.203055 5.769781 4.520353 5.167261 6.278036 19 C 5.114107 5.112035 3.725602 2.967620 4.586877 20 C 3.841876 4.575517 2.949745 3.750285 5.124249 21 O 4.511249 4.499288 2.869482 2.891938 4.514227 22 O 5.987390 5.572904 4.352009 2.970947 4.577531 23 O 3.669726 4.565572 2.960547 4.376128 5.585601 11 12 13 14 15 11 H 0.000000 12 H 2.476069 0.000000 13 C 3.376526 2.083284 0.000000 14 H 4.267355 2.414543 1.074295 0.000000 15 C 4.346600 3.945159 3.808369 4.153449 0.000000 16 H 4.566284 3.767405 4.036563 4.191694 1.064395 17 C 3.954606 4.338797 4.273702 4.882443 1.315590 18 H 3.778522 4.558564 4.887843 5.556693 2.151589 19 C 5.072841 4.474730 3.596672 3.833562 1.495442 20 C 4.482062 5.067366 4.411165 5.110826 2.288682 21 O 5.106245 5.100886 4.009133 4.506968 2.308271 22 O 5.871937 4.829637 3.739509 3.660184 2.442790 23 O 4.836358 5.867703 5.176034 5.986012 3.444300 16 17 18 19 20 16 H 0.000000 17 C 2.151579 0.000000 18 H 2.657647 1.064400 0.000000 19 C 2.249272 2.288753 3.335225 0.000000 20 C 3.335149 1.495392 2.249245 2.281833 0.000000 21 O 3.316559 2.308305 3.316609 1.391896 1.391958 22 O 2.837115 3.444346 4.467712 1.186630 3.410987 23 O 4.467671 2.442805 2.837195 3.410921 1.186621 21 22 23 21 O 0.000000 22 O 2.268390 0.000000 23 O 2.268341 4.481716 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): 1.0688446 0.6874477 0.5816525 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2577891867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000573 -0.000010 -0.000158 Rot= 1.000000 0.000002 0.000086 -0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648160435 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 3.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-06 2.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.60D-09 1.95D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.86D-11 1.25D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-13 6.16D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150825 -0.000009712 -0.000250949 2 6 0.000080072 -0.000006892 -0.000225479 3 6 -0.000003835 -0.000008412 -0.000181117 4 6 -0.000165334 0.000007234 -0.000121273 5 6 -0.000206540 -0.000004306 -0.000096666 6 1 0.000002263 -0.000000577 -0.000017025 7 1 0.000006912 0.000002933 -0.000016295 8 1 0.000006759 -0.000005072 -0.000018900 9 1 0.000023376 -0.000001312 -0.000032498 10 1 0.000021353 0.000004170 -0.000005525 11 1 -0.000022513 0.000000036 -0.000009432 12 1 -0.000032491 0.000002763 -0.000008708 13 6 -0.000048187 0.000002579 -0.000156336 14 1 -0.000006123 -0.000000070 -0.000012800 15 6 -0.000592998 -0.000036271 0.000319138 16 1 -0.000102838 0.000028335 -0.000011992 17 6 -0.000600265 0.000033395 0.000325493 18 1 -0.000104634 -0.000030438 -0.000012660 19 6 0.000095584 -0.000017677 0.000123324 20 6 0.000084098 0.000021130 0.000132846 21 8 0.000658659 0.000007471 0.000089008 22 8 0.000390472 0.000036833 0.000083691 23 8 0.000365386 -0.000026139 0.000104156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658659 RMS 0.000172166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 23 Maximum DWI gradient std dev = 0.037270775 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 13.18505 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363273 -0.783754 -1.743464 2 6 0 1.353194 0.780684 -1.740982 3 6 0 1.916235 1.425813 -0.488887 4 6 0 2.384063 0.737930 0.535999 5 6 0 2.379812 -0.735506 0.539737 6 1 0 1.924074 2.499995 -0.475747 7 1 0 1.923490 1.144572 -2.589694 8 1 0 0.338297 1.135538 -1.883617 9 1 0 0.355525 -1.150641 -1.905207 10 1 0 1.953642 -1.138142 -2.582615 11 1 0 2.784816 1.240283 1.395574 12 1 0 2.773985 -1.235795 1.403569 13 6 0 1.912840 -1.425863 -0.483866 14 1 0 1.915439 -2.500000 -0.465851 15 6 0 -1.122775 -0.657961 1.719931 16 1 0 -0.851801 -1.329201 2.500321 17 6 0 -1.124172 0.657639 1.720762 18 1 0 -0.854580 1.328486 2.501978 19 6 0 -1.564992 -1.140759 0.375337 20 6 0 -1.567286 1.141098 0.376778 21 8 0 -1.816581 0.000346 -0.380871 22 8 0 -1.700552 -2.240616 -0.048905 23 8 0 -1.704598 2.241088 -0.046526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564472 0.000000 3 C 2.600369 1.516888 0.000000 4 C 2.924634 2.499832 1.320014 0.000000 5 C 2.499737 2.924800 2.438087 1.473446 0.000000 6 H 3.564353 2.209696 1.074291 2.083289 3.421604 7 H 2.179080 1.085340 2.119561 3.185505 3.679166 8 H 2.180345 1.084566 2.125893 3.193398 3.679842 9 H 1.084584 2.179984 3.328648 3.693393 3.201223 10 H 1.085496 2.179627 3.310432 3.664787 3.176920 11 H 3.996382 3.478327 2.083278 1.073234 2.190942 12 H 3.478255 3.996628 3.376578 2.190961 1.073250 13 C 1.516876 2.600460 2.851682 2.438068 1.320008 14 H 2.209679 3.564403 3.925881 3.421623 2.083336 15 C 4.265134 4.491998 4.296112 3.955771 3.696889 16 H 4.818068 5.225158 4.918078 4.313051 3.826185 17 C 4.501762 4.258656 3.836237 3.703757 3.951401 18 H 5.234903 4.814256 4.078255 3.834402 4.309495 19 C 3.632011 4.084918 4.410568 4.376107 3.968971 20 C 4.097397 3.625467 3.600744 3.975054 4.373532 21 O 3.547245 3.536425 3.997191 4.362349 4.358751 22 O 3.792229 4.617006 5.168891 5.089000 4.388762 23 O 4.630454 3.788674 3.737752 4.394993 5.087850 6 7 8 9 10 6 H 0.000000 7 H 2.511164 0.000000 8 H 2.521613 1.735356 0.000000 9 H 4.222659 2.862698 2.286347 0.000000 10 H 4.204261 2.282924 2.875336 1.735804 0.000000 11 H 2.414455 4.078407 4.092618 4.744800 4.708901 12 H 4.267353 4.726059 4.728783 4.099292 4.070892 13 C 3.925883 3.322914 3.316514 2.126308 2.118772 14 H 5.000013 4.218256 4.208869 2.515124 2.517302 15 C 4.906830 5.576892 4.282165 3.945851 5.311010 16 H 5.587952 6.303178 5.168191 4.571455 5.808895 17 C 4.184583 5.301450 3.919025 4.313587 5.587202 18 H 4.237948 5.803156 4.549025 5.199395 6.310583 19 C 5.114002 5.116996 3.729197 2.981504 4.596767 20 C 3.842265 4.580991 2.956461 3.762543 5.133213 21 O 4.499972 4.491802 2.861889 2.892477 4.512030 22 O 5.982767 5.572144 4.349884 2.976803 4.581296 23 O 3.663131 4.564325 2.961514 4.382081 5.588708 11 12 13 14 15 11 H 0.000000 12 H 2.476115 0.000000 13 C 3.376533 2.083292 0.000000 14 H 4.267369 2.414548 1.074292 0.000000 15 C 4.356353 3.952052 3.829015 4.171510 0.000000 16 H 4.587778 3.789184 4.069147 4.222152 1.064424 17 C 3.965527 4.345265 4.292412 4.898081 1.315601 18 H 3.804881 4.576956 4.915314 5.580172 2.151627 19 C 5.062714 4.460158 3.593720 3.829952 1.495521 20 C 4.470859 5.054756 4.409226 5.108522 2.288726 21 O 5.085868 5.077949 3.994153 4.492986 2.308269 22 O 5.858473 4.810491 3.729559 3.649180 2.442827 23 O 4.820384 5.852281 5.169492 5.979834 3.444325 16 17 18 19 20 16 H 0.000000 17 C 2.151611 0.000000 18 H 2.657689 1.064431 0.000000 19 C 2.249380 2.288826 3.335334 0.000000 20 C 3.335227 1.495453 2.249342 2.281859 0.000000 21 O 3.316589 2.308317 3.316658 1.391858 1.391939 22 O 2.837183 3.444389 4.467791 1.186610 3.411005 23 O 4.467735 2.442850 2.837296 3.410916 1.186599 21 22 23 21 O 0.000000 22 O 2.268386 0.000000 23 O 2.268314 4.481706 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): 1.0681509 0.6872364 0.5817088 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.1385394743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000619 -0.000013 -0.000152 Rot= 1.000000 0.000003 0.000085 -0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648274405 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.89D-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= 1.17D-02 3.34D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-06 2.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.55D-09 1.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-11 1.28D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-13 6.20D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138602 -0.000012424 -0.000241022 2 6 0.000040972 -0.000009088 -0.000205681 3 6 -0.000014915 -0.000008820 -0.000173444 4 6 -0.000169148 0.000007473 -0.000116808 5 6 -0.000227300 -0.000003002 -0.000082909 6 1 0.000002186 -0.000000902 -0.000016687 7 1 0.000000967 0.000003623 -0.000015934 8 1 0.000003015 -0.000006767 -0.000014498 9 1 0.000026302 -0.000001771 -0.000033237 10 1 0.000020615 0.000006458 -0.000000575 11 1 -0.000021083 0.000000469 -0.000009075 12 1 -0.000035115 0.000003488 -0.000008255 13 6 -0.000078257 0.000001542 -0.000139741 14 1 -0.000009741 0.000000135 -0.000010932 15 6 -0.000559026 -0.000037053 0.000291354 16 1 -0.000097944 0.000027909 -0.000015330 17 6 -0.000568690 0.000032654 0.000299693 18 1 -0.000100311 -0.000030783 -0.000016288 19 6 0.000111074 -0.000018144 0.000113386 20 6 0.000095957 0.000022125 0.000125865 21 8 0.000658994 0.000009528 0.000092890 22 8 0.000407703 0.000039010 0.000075332 23 8 0.000375143 -0.000025661 0.000101895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658994 RMS 0.000167581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 23 Maximum DWI gradient std dev = 0.038907750 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28047 NET REACTION COORDINATE UP TO THIS POINT = 13.46552 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367547 -0.784002 -1.750824 2 6 0 1.353875 0.780377 -1.747085 3 6 0 1.915576 1.425714 -0.494510 4 6 0 2.378852 0.738026 0.532562 5 6 0 2.372393 -0.735449 0.537507 6 1 0 1.924955 2.499891 -0.482212 7 1 0 1.922694 1.146320 -2.595872 8 1 0 0.337943 1.132792 -1.888352 9 1 0 0.361487 -1.152602 -1.919056 10 1 0 1.964288 -1.136660 -2.586237 11 1 0 2.777645 1.240492 1.392978 12 1 0 2.761604 -1.235598 1.403671 13 6 0 1.909875 -1.425932 -0.488020 14 1 0 1.911183 -2.500056 -0.469311 15 6 0 -1.139527 -0.658044 1.729673 16 1 0 -0.880589 -1.329404 2.514071 17 6 0 -1.141278 0.657567 1.730786 18 1 0 -0.884066 1.328317 2.516285 19 6 0 -1.561414 -1.140669 0.378416 20 6 0 -1.564256 1.141213 0.380340 21 8 0 -1.801875 0.000549 -0.381156 22 8 0 -1.690940 -2.240465 -0.047809 23 8 0 -1.695855 2.241225 -0.044658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564443 0.000000 3 C 2.600289 1.516876 0.000000 4 C 2.924578 2.499832 1.320006 0.000000 5 C 2.499706 2.924803 2.438108 1.473498 0.000000 6 H 3.564271 2.209698 1.074288 2.083256 3.421615 7 H 2.179091 1.085314 2.119866 3.187771 3.682574 8 H 2.180160 1.084561 2.125447 3.190921 3.676154 9 H 1.084585 2.179636 3.330501 3.695222 3.201947 10 H 1.085533 2.179864 3.308089 3.662405 3.175735 11 H 3.996304 3.478336 2.083287 1.073231 2.190982 12 H 3.478243 3.996639 3.376602 2.191010 1.073254 13 C 1.516861 2.600419 2.851659 2.438081 1.319998 14 H 2.209674 3.564343 3.925854 3.421643 2.083323 15 C 4.291286 4.513752 4.315401 3.970022 3.709559 16 H 4.851897 5.253709 4.945784 4.338732 3.852464 17 C 4.527022 4.282109 3.858283 3.719345 3.963621 18 H 5.266865 4.846127 4.112465 3.863966 4.333500 19 C 3.638638 4.087430 4.408830 4.367946 3.957821 20 C 4.104117 3.629274 3.599380 3.966589 4.363917 21 O 3.540726 3.525997 3.982886 4.342491 4.337067 22 O 3.791555 4.613451 5.162109 5.076559 4.372453 23 O 4.631136 3.785920 3.729592 4.381327 5.074460 6 7 8 9 10 6 H 0.000000 7 H 2.509924 0.000000 8 H 2.522855 1.735570 0.000000 9 H 4.224885 2.860155 2.285721 0.000000 10 H 4.201544 2.283379 2.877926 1.736190 0.000000 11 H 2.414436 4.080531 4.090339 4.747029 4.706012 12 H 4.267366 4.730079 4.724492 4.099752 4.069996 13 C 3.925856 3.325610 3.313453 2.126048 2.118762 14 H 4.999983 4.221191 4.205515 2.513753 2.518541 15 C 4.925041 5.598505 4.298850 3.976286 5.337585 16 H 5.613580 6.332386 5.189273 4.607236 5.843253 17 C 4.206341 5.324169 3.938539 4.342391 5.612528 18 H 4.272489 5.834824 4.575190 5.232457 6.342315 19 C 5.113621 5.120128 3.730204 2.996009 4.606491 20 C 3.842472 4.584395 2.960641 3.775883 5.141975 21 O 4.488450 4.482206 2.851742 2.893964 4.509945 22 O 5.977824 5.569676 4.345438 2.982863 4.585051 23 O 3.656313 4.560855 2.960432 4.389087 5.591634 11 12 13 14 15 11 H 0.000000 12 H 2.476165 0.000000 13 C 3.376536 2.083306 0.000000 14 H 4.267385 2.414566 1.074288 0.000000 15 C 4.366009 3.957103 3.847942 4.187525 0.000000 16 H 4.609109 3.808852 4.099823 4.250291 1.064450 17 C 3.976414 4.350122 4.309710 4.912079 1.315612 18 H 3.831143 4.593743 4.941441 5.602110 2.151662 19 C 5.052395 4.443944 3.589141 3.824330 1.495597 20 C 4.459528 5.040783 4.406117 5.104843 2.288759 21 O 5.065275 5.053613 3.977858 4.477454 2.308256 22 O 5.844757 4.789749 3.717945 3.635978 2.442858 23 O 4.804213 5.835657 5.161966 5.972503 3.444345 16 17 18 19 20 16 H 0.000000 17 C 2.151638 0.000000 18 H 2.657724 1.064459 0.000000 19 C 2.249481 2.288901 3.335442 0.000000 20 C 3.335289 1.495503 2.249428 2.281884 0.000000 21 O 3.316607 2.308324 3.316701 1.391815 1.391924 22 O 2.837240 3.444433 4.467866 1.186591 3.411027 23 O 4.467790 2.442894 2.837399 3.410905 1.186579 21 22 23 21 O 0.000000 22 O 2.268385 0.000000 23 O 2.268281 4.481694 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): 1.0676286 0.6873562 0.5819534 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.0954765323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000657 -0.000017 -0.000147 Rot= 1.000000 0.000003 0.000083 -0.000005 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648384964 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 2.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.49D-09 2.03D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-11 1.30D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-13 6.23D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135723 -0.000016369 -0.000236050 2 6 -0.000000079 -0.000011870 -0.000186773 3 6 -0.000018718 -0.000009262 -0.000169719 4 6 -0.000167033 0.000007783 -0.000115038 5 6 -0.000249602 -0.000000932 -0.000067917 6 1 0.000003179 -0.000001506 -0.000016838 7 1 -0.000006704 0.000004188 -0.000015214 8 1 0.000000058 -0.000009658 -0.000008990 9 1 0.000032851 -0.000001866 -0.000034954 10 1 0.000020217 0.000010150 0.000006748 11 1 -0.000018746 0.000000967 -0.000008962 12 1 -0.000038588 0.000004656 -0.000008019 13 6 -0.000109554 0.000000118 -0.000123339 14 1 -0.000013872 0.000000610 -0.000008911 15 6 -0.000527199 -0.000037846 0.000265491 16 1 -0.000092995 0.000027005 -0.000017764 17 6 -0.000540178 0.000031103 0.000276566 18 1 -0.000096135 -0.000030955 -0.000019109 19 6 0.000124604 -0.000018353 0.000103799 20 6 0.000104510 0.000022936 0.000120381 21 8 0.000655670 0.000012284 0.000096036 22 8 0.000422642 0.000041200 0.000066779 23 8 0.000379947 -0.000024384 0.000101798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655670 RMS 0.000163796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 25 Maximum DWI gradient std dev = 0.040325847 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 13.74598 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372039 -0.784311 -1.758173 2 6 0 1.353246 0.779967 -1.752645 3 6 0 1.914922 1.425595 -0.500221 4 6 0 2.373695 0.738159 0.529035 5 6 0 2.364022 -0.735341 0.535700 6 1 0 1.926454 2.499760 -0.489081 7 1 0 1.918875 1.148722 -2.602303 8 1 0 0.335753 1.129057 -1.890844 9 1 0 0.368337 -1.155492 -1.934610 10 1 0 1.976821 -1.134383 -2.588954 11 1 0 2.771246 1.240774 1.389936 12 1 0 2.747647 -1.235296 1.404472 13 6 0 1.905831 -1.426009 -0.491635 14 1 0 1.905161 -2.500112 -0.471898 15 6 0 -1.155690 -0.658172 1.738843 16 1 0 -0.908629 -1.329692 2.526957 17 6 0 -1.157931 0.657449 1.740343 18 1 0 -0.913067 1.328056 2.529933 19 6 0 -1.557337 -1.140555 0.381265 20 6 0 -1.560927 1.141352 0.383850 21 8 0 -1.786900 0.000816 -0.381356 22 8 0 -1.680762 -2.240274 -0.046913 23 8 0 -1.686848 2.241401 -0.042714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564400 0.000000 3 C 2.600163 1.516866 0.000000 4 C 2.924475 2.499826 1.320004 0.000000 5 C 2.499656 2.924782 2.438128 1.473547 0.000000 6 H 3.564140 2.209718 1.074285 2.083224 3.421626 7 H 2.179036 1.085281 2.120241 3.190721 3.687128 8 H 2.180015 1.084553 2.124980 3.187762 3.671235 9 H 1.084585 2.179257 3.333378 3.698233 3.203392 10 H 1.085591 2.180136 3.304561 3.658658 3.173739 11 H 3.996165 3.478344 2.083301 1.073227 2.191023 12 H 3.478219 3.996626 3.376629 2.191062 1.073260 13 C 1.516848 2.600351 2.851632 2.438092 1.319992 14 H 2.209683 3.564245 3.925822 3.421666 2.083321 15 C 4.316763 4.533596 4.334068 3.983709 3.720468 16 H 4.884795 5.280315 4.972710 4.363640 3.876674 17 C 4.551817 4.303718 3.879768 3.734456 3.974315 18 H 5.298269 4.876172 4.145946 3.892862 4.355903 19 C 3.644907 4.088211 4.406668 4.359406 3.945263 20 C 4.110807 3.631476 3.597764 3.957891 4.353190 21 O 3.534253 3.513976 3.968326 4.322389 4.314287 22 O 3.790493 4.608317 5.154903 5.063735 4.354830 23 O 4.631903 3.781776 3.721236 4.367453 5.060149 6 7 8 9 10 6 H 0.000000 7 H 2.508200 0.000000 8 H 2.524697 1.735752 0.000000 9 H 4.228257 2.856464 2.285200 0.000000 10 H 4.197499 2.283879 2.881600 1.736615 0.000000 11 H 2.414420 4.083256 4.087495 4.750649 4.701494 12 H 4.267381 4.735467 4.718739 4.100848 4.068391 13 C 3.925825 3.329313 3.309273 2.125851 2.118686 14 H 4.999947 4.225258 4.200871 2.511844 2.520373 15 C 4.943257 5.618128 4.311985 4.008022 5.363695 16 H 5.639049 6.359765 5.206812 4.643981 5.876777 17 C 4.228223 5.344778 3.954621 4.372817 5.637388 18 H 4.306996 5.864461 4.598089 5.267082 6.373230 19 C 5.113335 5.121182 3.727922 3.011929 4.616547 20 C 3.843060 4.585432 2.961719 3.791149 5.150941 21 O 4.477201 4.470241 2.838509 2.897359 4.508631 22 O 5.972893 5.565312 4.338065 2.989809 4.589431 23 O 3.649923 4.554852 2.956993 4.397947 5.594794 11 12 13 14 15 11 H 0.000000 12 H 2.476225 0.000000 13 C 3.376535 2.083326 0.000000 14 H 4.267407 2.414603 1.074285 0.000000 15 C 4.375906 3.959914 3.864909 4.201063 0.000000 16 H 4.630506 3.825864 4.128239 4.275561 1.064472 17 C 3.987666 4.353025 4.325409 4.924097 1.315624 18 H 3.857638 4.608499 4.965978 5.622123 2.151695 19 C 5.042298 4.425925 3.582872 3.816434 1.495671 20 C 4.448574 5.025329 4.401844 5.099641 2.288779 21 O 5.044964 5.027849 3.960335 4.460286 2.308232 22 O 5.831175 4.767317 3.704653 3.620355 2.442882 23 O 4.788354 5.817775 5.153520 5.963948 3.444357 16 17 18 19 20 16 H 0.000000 17 C 2.151660 0.000000 18 H 2.657753 1.064483 0.000000 19 C 2.249575 2.288982 3.335551 0.000000 20 C 3.335334 1.495540 2.249500 2.281911 0.000000 21 O 3.316609 2.308328 3.316739 1.391768 1.391915 22 O 2.837279 3.444479 4.467938 1.186572 3.411057 23 O 4.467833 2.442939 2.837507 3.410888 1.186559 21 22 23 21 O 0.000000 22 O 2.268392 0.000000 23 O 2.268240 4.481682 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): 1.0672800 0.6877660 0.5823574 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.1208358148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000685 -0.000022 -0.000143 Rot= 1.000000 0.000004 0.000081 -0.000007 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) = -605.648492982 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.00D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-06 2.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.41D-09 2.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-11 1.32D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-13 6.30D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144170 -0.000022228 -0.000237946 2 6 -0.000045569 -0.000015196 -0.000169096 3 6 -0.000013843 -0.000009591 -0.000171291 4 6 -0.000157459 0.000007997 -0.000116547 5 6 -0.000275054 0.000002493 -0.000050695 6 1 0.000005548 -0.000002676 -0.000017644 7 1 -0.000017519 0.000004077 -0.000012968 8 1 -0.000000740 -0.000014662 -0.000001760 9 1 0.000045498 -0.000000944 -0.000037736 10 1 0.000019415 0.000016279 0.000018394 11 1 -0.000015250 0.000001423 -0.000009317 12 1 -0.000043370 0.000006571 -0.000008194 13 6 -0.000144258 -0.000001918 -0.000106966 14 1 -0.000018879 0.000001658 -0.000006638 15 6 -0.000496883 -0.000038717 0.000241431 16 1 -0.000087875 0.000025486 -0.000019116 17 6 -0.000514425 0.000028408 0.000256261 18 1 -0.000092051 -0.000030915 -0.000020955 19 6 0.000136338 -0.000018258 0.000094322 20 6 0.000109460 0.000023498 0.000116576 21 8 0.000648108 0.000015935 0.000098150 22 8 0.000435506 0.000043381 0.000057501 23 8 0.000379132 -0.000022102 0.000104233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648108 RMS 0.000160877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 25 Maximum DWI gradient std dev = 0.042291514 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28042 NET REACTION COORDINATE UP TO THIS POINT = 14.02639 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377158 -0.784685 -1.765580 2 6 0 1.351129 0.779410 -1.757532 3 6 0 1.914605 1.425453 -0.506136 4 6 0 2.368917 0.738347 0.525323 5 6 0 2.354611 -0.735153 0.534418 6 1 0 1.929166 2.499593 -0.496604 7 1 0 1.911176 1.152005 -2.609157 8 1 0 0.331365 1.123926 -1.890304 9 1 0 0.376770 -1.159623 -1.952604 10 1 0 1.992272 -1.130969 -2.590458 11 1 0 2.766219 1.241151 1.386223 12 1 0 2.731761 -1.234833 1.406190 13 6 0 1.900586 -1.426090 -0.494585 14 1 0 1.896981 -2.500155 -0.473365 15 6 0 -1.171111 -0.658369 1.747357 16 1 0 -0.935598 -1.330103 2.538841 17 6 0 -1.174021 0.657261 1.749385 18 1 0 -0.941350 1.327663 2.542855 19 6 0 -1.552843 -1.140414 0.383845 20 6 0 -1.557449 1.141518 0.387333 21 8 0 -1.771914 0.001165 -0.381447 22 8 0 -1.670158 -2.240034 -0.046249 23 8 0 -1.677813 2.241626 -0.040629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564333 0.000000 3 C 2.599953 1.516861 0.000000 4 C 2.924286 2.499801 1.320008 0.000000 5 C 2.499571 2.924707 2.438150 1.473598 0.000000 6 H 3.563916 2.209772 1.074282 2.083196 3.421636 7 H 2.178891 1.085240 2.120728 3.194621 3.693246 8 H 2.179917 1.084545 2.124498 3.183637 3.664557 9 H 1.084590 2.178826 3.337638 3.702845 3.205824 10 H 1.085680 2.180454 3.299352 3.652984 3.170616 11 H 3.995918 3.478344 2.083323 1.073224 2.191066 12 H 3.478176 3.996556 3.376663 2.191124 1.073270 13 C 1.516840 2.600224 2.851600 2.438100 1.319992 14 H 2.209722 3.564069 3.925784 3.421695 2.083334 15 C 4.341700 4.551170 4.352262 3.996997 3.729321 16 H 4.916743 5.304525 4.998863 4.387774 3.898353 17 C 4.576320 4.323167 3.900911 3.749309 3.983241 18 H 5.329175 4.904015 4.178802 3.921173 4.376344 19 C 3.651229 4.087086 4.404422 4.350857 3.931298 20 C 4.117914 3.631996 3.596396 3.949423 4.341399 21 O 3.528461 3.500382 3.954057 4.302575 4.290592 22 O 3.789495 4.601490 5.147603 5.050898 4.335967 23 O 4.633235 3.776283 3.713260 4.353868 5.045031 6 7 8 9 10 6 H 0.000000 7 H 2.505833 0.000000 8 H 2.527416 1.735898 0.000000 9 H 4.233171 2.851156 2.284850 0.000000 10 H 4.191562 2.284491 2.886760 1.737103 0.000000 11 H 2.414410 4.086822 4.083857 4.756149 4.694672 12 H 4.267403 4.742717 4.710894 4.102821 4.065812 13 C 3.925787 3.334381 3.303493 2.125756 2.118533 14 H 4.999906 4.230848 4.194381 2.509226 2.523060 15 C 4.961835 5.635350 4.320485 4.041893 5.389525 16 H 5.664573 6.384894 5.219653 4.682355 5.909466 17 C 4.250698 5.362845 3.966270 4.405763 5.661927 18 H 4.341843 5.891604 4.616731 5.304072 6.403273 19 C 5.113632 5.119832 3.721455 3.030308 4.627570 20 C 3.844763 4.583713 2.958979 3.809430 5.160616 21 O 4.466923 4.455590 2.821529 2.903929 4.508941 22 O 5.968419 5.558811 4.326992 2.998564 4.595260 23 O 3.644826 4.545927 2.950821 4.409700 5.598709 11 12 13 14 15 11 H 0.000000 12 H 2.476304 0.000000 13 C 3.376527 2.083358 0.000000 14 H 4.267436 2.414669 1.074281 0.000000 15 C 4.386474 3.959939 3.879565 4.211528 0.000000 16 H 4.652239 3.839467 4.153894 4.297198 1.064490 17 C 3.999788 4.353498 4.339236 4.933655 1.315635 18 H 3.884758 4.620621 4.988567 5.639671 2.151727 19 C 5.032982 4.405898 3.574832 3.805914 1.495745 20 C 4.438673 5.008238 4.396408 5.092708 2.288781 21 O 5.025622 5.000643 3.941715 4.441378 2.308193 22 O 5.818253 4.743090 3.689678 3.602023 2.442895 23 O 4.773497 5.798568 5.144235 5.954065 3.444359 16 17 18 19 20 16 H 0.000000 17 C 2.151675 0.000000 18 H 2.657775 1.064504 0.000000 19 C 2.249662 2.289070 3.335664 0.000000 20 C 3.335356 1.495563 2.249557 2.281940 0.000000 21 O 3.316591 2.308330 3.316772 1.391713 1.391914 22 O 2.837295 3.444529 4.468007 1.186553 3.411099 23 O 4.467863 2.442983 2.837621 3.410864 1.186539 21 22 23 21 O 0.000000 22 O 2.268410 0.000000 23 O 2.268189 4.481670 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): 1.0671080 0.6884115 0.5828833 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2046875259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000698 -0.000029 -0.000139 Rot= 1.000000 0.000006 0.000079 -0.000009 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648599634 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.06D-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= 1.15D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-06 2.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.30D-09 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-11 1.34D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-13 6.34D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.93D-16 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000166554 -0.000031011 -0.000249928 2 6 -0.000098326 -0.000018793 -0.000153949 3 6 0.000001410 -0.000009484 -0.000180391 4 6 -0.000138519 0.000007689 -0.000122003 5 6 -0.000305695 0.000008254 -0.000029994 6 1 0.000009676 -0.000004945 -0.000019351 7 1 -0.000033694 0.000002130 -0.000006830 8 1 0.000003486 -0.000023309 0.000007974 9 1 0.000068363 0.000002295 -0.000041427 10 1 0.000016581 0.000026525 0.000037567 11 1 -0.000010370 0.000001564 -0.000010570 12 1 -0.000050087 0.000009720 -0.000009110 13 6 -0.000185069 -0.000004915 -0.000090977 14 1 -0.000025215 0.000003856 -0.000004026 15 6 -0.000467532 -0.000039661 0.000219338 16 1 -0.000082435 0.000023121 -0.000019017 17 6 -0.000491263 0.000024031 0.000239249 18 1 -0.000087964 -0.000030512 -0.000021414 19 6 0.000146291 -0.000017766 0.000084764 20 6 0.000110299 0.000023695 0.000114772 21 8 0.000635308 0.000020645 0.000098680 22 8 0.000446403 0.000045393 0.000046908 23 8 0.000371798 -0.000018523 0.000109735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635308 RMS 0.000159267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 25 Maximum DWI gradient std dev = 0.049430425 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28033 NET REACTION COORDINATE UP TO THIS POINT = 14.30672 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383394 -0.785111 -1.773092 2 6 0 1.347369 0.778653 -1.761586 3 6 0 1.915030 1.425284 -0.512380 4 6 0 2.364920 0.738607 0.521318 5 6 0 2.344093 -0.734845 0.533774 6 1 0 1.933795 2.499374 -0.505060 7 1 0 1.898686 1.156379 -2.616583 8 1 0 0.324450 1.116927 -1.885856 9 1 0 0.387636 -1.165293 -1.973834 10 1 0 2.011800 -1.125998 -2.590340 11 1 0 2.763285 1.241638 1.381592 12 1 0 2.713584 -1.234132 1.409064 13 6 0 1.894025 -1.426158 -0.496723 14 1 0 1.886208 -2.500154 -0.473435 15 6 0 -1.185545 -0.658664 1.755098 16 1 0 -0.961001 -1.330687 2.549538 17 6 0 -1.189353 0.656974 1.757833 18 1 0 -0.968511 1.327088 2.554939 19 6 0 -1.548064 -1.140246 0.386110 20 6 0 -1.554023 1.141713 0.390805 21 8 0 -1.757305 0.001613 -0.381397 22 8 0 -1.659357 -2.239739 -0.045854 23 8 0 -1.669075 2.241907 -0.038339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564221 0.000000 3 C 2.599592 1.516867 0.000000 4 C 2.923940 2.499733 1.320022 0.000000 5 C 2.499420 2.924519 2.438174 1.473652 0.000000 6 H 3.563522 2.209894 1.074278 2.083175 3.421650 7 H 2.178619 1.085194 2.121379 3.199739 3.701333 8 H 2.179868 1.084544 2.124021 3.178227 3.655493 9 H 1.084606 2.178316 3.343631 3.709484 3.209534 10 H 1.085814 2.180825 3.291857 3.644703 3.165993 11 H 3.995477 3.478324 2.083361 1.073222 2.191118 12 H 3.478095 3.996357 3.376704 2.191200 1.073286 13 C 1.516840 2.599981 2.851563 2.438106 1.320000 14 H 2.209820 3.563742 3.925737 3.421735 2.083373 15 C 4.366184 4.566027 4.370110 4.010035 3.735744 16 H 4.947623 5.325756 5.024169 4.411055 3.916884 17 C 4.600659 4.340054 3.921908 3.764106 3.990078 18 H 5.359543 4.929145 4.211045 3.948885 4.394317 19 C 3.658104 4.083908 4.402528 4.342789 3.915999 20 C 4.125957 3.630795 3.595898 3.941782 4.328651 21 O 3.524165 3.485357 3.940817 4.283783 4.266307 22 O 3.789147 4.592911 5.140650 5.038555 4.316050 23 O 4.635707 3.769566 3.706400 4.341226 5.029303 6 7 8 9 10 6 H 0.000000 7 H 2.502678 0.000000 8 H 2.531353 1.736011 0.000000 9 H 4.240010 2.843687 2.284789 0.000000 10 H 4.183037 2.285328 2.893813 1.737680 0.000000 11 H 2.414417 4.091479 4.079177 4.764022 4.684728 12 H 4.267435 4.752308 4.700206 4.105943 4.061949 13 C 3.925742 3.341156 3.295532 2.125820 2.118301 14 H 4.999854 4.238333 4.185366 2.505747 2.526928 15 C 4.981144 5.649642 4.323119 4.078787 5.415187 16 H 5.690323 6.407192 5.226463 4.723036 5.941194 17 C 4.274245 5.377816 3.972358 4.442171 5.686209 18 H 4.377354 5.915623 4.629965 5.344238 6.432245 19 C 5.115111 5.115734 3.709848 3.052359 4.640268 20 C 3.848466 4.578842 2.951688 3.831949 5.171540 21 O 4.458511 4.437995 2.800183 2.915184 4.511882 22 O 5.964965 5.549949 4.311415 3.010270 4.603501 23 O 3.642086 4.533722 2.941606 4.425519 5.603957 11 12 13 14 15 11 H 0.000000 12 H 2.476420 0.000000 13 C 3.376510 2.083406 0.000000 14 H 4.267481 2.414781 1.074277 0.000000 15 C 4.398171 3.956527 3.891464 4.218188 0.000000 16 H 4.674532 3.848711 4.176122 4.314234 1.064504 17 C 4.013319 4.350958 4.350825 4.940150 1.315646 18 H 3.912843 4.629331 5.008704 5.654048 2.151758 19 C 5.025145 4.383708 3.564985 3.792412 1.495818 20 C 4.430664 4.989385 4.389840 5.083827 2.288762 21 O 5.008145 4.972089 3.922249 4.420689 2.308136 22 O 5.806664 4.717059 3.673107 3.580737 2.442893 23 O 4.760520 5.778021 5.134248 5.942768 3.444348 16 17 18 19 20 16 H 0.000000 17 C 2.151682 0.000000 18 H 2.657791 1.064520 0.000000 19 C 2.249740 2.289170 3.335782 0.000000 20 C 3.335350 1.495567 2.249592 2.281972 0.000000 21 O 3.316550 2.308327 3.316798 1.391651 1.391923 22 O 2.837276 3.444580 4.468070 1.186534 3.411156 23 O 4.467875 2.443027 2.837741 3.410831 1.186520 21 22 23 21 O 0.000000 22 O 2.268445 0.000000 23 O 2.268125 4.481663 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): 1.0671157 0.6892176 0.5834801 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.3336436283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000688 -0.000038 -0.000134 Rot= 1.000000 0.000008 0.000077 -0.000012 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648706794 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.12D-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= 1.14D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-06 2.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.17D-09 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-11 1.35D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-13 6.37D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.83D-16 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 0.000205853 -0.000043897 -0.000276384 2 6 -0.000160533 -0.000022134 -0.000143855 3 6 0.000028547 -0.000008421 -0.000200072 4 6 -0.000108407 0.000006086 -0.000131987 5 6 -0.000343732 0.000017725 -0.000004597 6 1 0.000015933 -0.000009108 -0.000022291 7 1 -0.000057958 -0.000003535 0.000006935 8 1 0.000017334 -0.000037635 0.000020892 9 1 0.000107014 0.000009891 -0.000045357 10 1 0.000008976 0.000043083 0.000068484 11 1 -0.000004045 0.000000864 -0.000013428 12 1 -0.000059434 0.000014733 -0.000011197 13 6 -0.000234644 -0.000009269 -0.000076558 14 1 -0.000033333 0.000008099 -0.000001047 15 6 -0.000438808 -0.000040565 0.000199784 16 1 -0.000076532 0.000019637 -0.000016936 17 6 -0.000470679 0.000017289 0.000226362 18 1 -0.000083740 -0.000029438 -0.000019785 19 6 0.000154171 -0.000016714 0.000075115 20 6 0.000106307 0.000023373 0.000115453 21 8 0.000615706 0.000026411 0.000096939 22 8 0.000455120 0.000046863 0.000034523 23 8 0.000356884 -0.000013339 0.000119007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615706 RMS 0.000160046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 7 Maximum DWI gradient std dev = 0.067175267 at pt 52 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28019 NET REACTION COORDINATE UP TO THIS POINT = 14.58692 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391224 -0.785540 -1.780703 2 6 0 1.341964 0.777630 -1.764662 3 6 0 1.916599 1.425086 -0.519048 4 6 0 2.362120 0.738950 0.516938 5 6 0 2.332501 -0.734369 0.533853 6 1 0 1.940976 2.499075 -0.514664 7 1 0 1.880816 1.161912 -2.624609 8 1 0 0.314951 1.107639 -1.876842 9 1 0 0.401784 -1.172641 -1.998869 10 1 0 2.036345 -1.119059 -2.588160 11 1 0 2.763115 1.242224 1.375847 12 1 0 2.692907 -1.233096 1.413267 13 6 0 1.886121 -1.426189 -0.497936 14 1 0 1.872546 -2.500059 -0.471903 15 6 0 -1.198668 -0.659086 1.761935 16 1 0 -0.984181 -1.331484 2.558843 17 6 0 -1.203632 0.656556 1.765580 18 1 0 -0.993955 1.326288 2.566030 19 6 0 -1.543209 -1.140057 0.388019 20 6 0 -1.550897 1.141931 0.394272 21 8 0 -1.743608 0.002169 -0.381172 22 8 0 -1.648712 -2.239389 -0.045745 23 8 0 -1.661043 2.242248 -0.035793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564028 0.000000 3 C 2.598972 1.516891 0.000000 4 C 2.923330 2.499582 1.320052 0.000000 5 C 2.499158 2.924120 2.438200 1.473714 0.000000 6 H 3.562832 2.210132 1.074275 2.083171 3.421672 7 H 2.178175 1.085146 2.122245 3.206223 3.711574 8 H 2.179847 1.084549 2.123594 3.171280 3.643481 9 H 1.084637 2.177694 3.351525 3.718384 3.214721 10 H 1.086004 2.181226 3.281499 3.633175 3.159535 11 H 3.994711 3.478262 2.083424 1.073222 2.191187 12 H 3.477949 3.995910 3.376748 2.191299 1.073308 13 C 1.516853 2.599523 2.851516 2.438108 1.320022 14 H 2.210024 3.563143 3.925675 3.421794 2.083450 15 C 4.390195 4.577756 4.387658 4.022901 3.739386 16 H 4.977174 5.343408 5.048427 4.433261 3.931604 17 C 4.624829 4.354001 3.942843 3.778953 3.994504 18 H 5.389154 4.951003 4.242498 3.975799 4.409235 19 C 3.666051 4.078699 4.401477 4.335768 3.899612 20 C 4.135424 3.627996 3.596923 3.935624 4.315178 21 O 3.522264 3.469314 3.929480 4.266902 4.241984 22 O 3.790115 4.582709 5.134573 5.027315 4.295472 23 O 4.639886 3.761934 3.701461 4.330272 5.013296 6 7 8 9 10 6 H 0.000000 7 H 2.498698 0.000000 8 H 2.536845 1.736097 0.000000 9 H 4.248938 2.833589 2.285194 0.000000 10 H 4.171256 2.286558 2.902991 1.738369 0.000000 11 H 2.414460 4.097382 4.073279 4.774533 4.670889 12 H 4.267484 4.764451 4.685994 4.110423 4.056538 13 C 3.925683 3.349780 3.284851 2.126109 2.118002 14 H 4.999785 4.247852 4.173182 2.501360 2.532299 15 C 5.001425 5.660479 4.318919 4.119324 5.440608 16 H 5.716307 6.425994 5.226124 4.766431 5.971628 17 C 4.299181 5.389153 3.972004 4.482677 5.710107 18 H 4.413607 5.935828 4.636826 5.388045 6.459730 19 C 5.118365 5.108712 3.692492 3.079170 4.655243 20 C 3.855020 4.570634 2.939477 3.859706 5.184138 21 O 4.452922 4.417517 2.774303 2.932546 4.518406 22 O 5.963119 5.538678 4.290861 3.026082 4.615047 23 O 3.642777 4.518170 2.929395 4.446390 5.611029 11 12 13 14 15 11 H 0.000000 12 H 2.476598 0.000000 13 C 3.376479 2.083480 0.000000 14 H 4.267549 2.414965 1.074272 0.000000 15 C 4.411323 3.949103 3.900178 4.220375 0.000000 16 H 4.697412 3.852662 4.194223 4.325723 1.064512 17 C 4.028645 4.344874 4.359806 4.943017 1.315656 18 H 3.941976 4.633816 5.025819 5.664520 2.151787 19 C 5.019511 4.359411 3.553462 3.775771 1.495890 20 C 4.425409 4.968800 4.382279 5.072899 2.288718 21 O 4.993536 4.942525 3.902406 4.398403 2.308057 22 O 5.797135 4.689457 3.655245 3.556517 2.442868 23 O 4.750363 5.756272 5.123805 5.930086 3.444321 16 17 18 19 20 16 H 0.000000 17 C 2.151680 0.000000 18 H 2.657799 1.064530 0.000000 19 C 2.249807 2.289281 3.335906 0.000000 20 C 3.335313 1.495549 2.249600 2.282010 0.000000 21 O 3.316481 2.308320 3.316816 1.391581 1.391944 22 O 2.837213 3.444633 4.468124 1.186513 3.411233 23 O 4.467866 2.443069 2.837863 3.410790 1.186501 21 22 23 21 O 0.000000 22 O 2.268502 0.000000 23 O 2.268051 4.481665 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): 1.0673054 0.6900811 0.5840801 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4897683825 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000646 -0.000047 -0.000128 Rot= 1.000000 0.000010 0.000075 -0.000016 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648817416 A.U. after 11 cycles NFock= 11 Conv=0.68D-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= 1.13D-01 7.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-06 2.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.01D-09 2.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-11 1.35D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-13 6.41D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.96D-16 5.08D-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 0.000264796 -0.000061300 -0.000320653 2 6 -0.000231299 -0.000025026 -0.000141392 3 6 0.000067973 -0.000005980 -0.000232930 4 6 -0.000066682 0.000002361 -0.000146781 5 6 -0.000390811 0.000032089 0.000025801 6 1 0.000024446 -0.000015857 -0.000026771 7 1 -0.000091626 -0.000014622 0.000031591 8 1 0.000044885 -0.000058982 0.000036830 9 1 0.000165434 0.000023710 -0.000048278 10 1 -0.000006110 0.000067365 0.000113879 11 1 0.000003457 -0.000001301 -0.000018665 12 1 -0.000071832 0.000022056 -0.000014696 13 6 -0.000293956 -0.000015019 -0.000065476 14 1 -0.000043459 0.000015243 0.000002217 15 6 -0.000410776 -0.000041334 0.000183621 16 1 -0.000070158 0.000014965 -0.000012589 17 6 -0.000452774 0.000007725 0.000218475 18 1 -0.000079287 -0.000027369 -0.000015421 19 6 0.000159257 -0.000014926 0.000065768 20 6 0.000096738 0.000022460 0.000119223 21 8 0.000587380 0.000032903 0.000092911 22 8 0.000460913 0.000047320 0.000020440 23 8 0.000333493 -0.000006480 0.000132898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587380 RMS 0.000164956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 7 Maximum DWI gradient std dev = 0.097512767 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28006 NET REACTION COORDINATE UP TO THIS POINT = 14.86697 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400956 -0.785889 -1.788330 2 6 0 1.335205 0.776282 -1.766716 3 6 0 1.919562 1.424849 -0.526161 4 6 0 2.360784 0.739368 0.512162 5 6 0 2.320021 -0.733686 0.534644 6 1 0 1.950998 2.498657 -0.525469 7 1 0 1.857810 1.168401 -2.633062 8 1 0 0.303322 1.095892 -1.863276 9 1 0 0.419767 -1.181480 -2.027694 10 1 0 2.066140 -1.109924 -2.583605 11 1 0 2.766022 1.242855 1.368954 12 1 0 2.669852 -1.231636 1.418789 13 6 0 1.877041 -1.426148 -0.498234 14 1 0 1.856069 -2.499802 -0.468791 15 6 0 -1.210193 -0.659649 1.767788 16 1 0 -1.004533 -1.332510 2.566635 17 6 0 -1.216562 0.655993 1.772544 18 1 0 -1.017053 1.325243 2.575996 19 6 0 -1.538538 -1.139859 0.389571 20 6 0 -1.548316 1.142162 0.397724 21 8 0 -1.731393 0.002824 -0.380736 22 8 0 -1.638642 -2.238997 -0.045899 23 8 0 -1.654111 2.242639 -0.032971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563703 0.000000 3 C 2.597958 1.516935 0.000000 4 C 2.922317 2.499292 1.320105 0.000000 5 C 2.498722 2.923375 2.438226 1.473789 0.000000 6 H 3.561686 2.210537 1.074268 2.083195 3.421704 7 H 2.177507 1.085094 2.123349 3.213952 3.723699 8 H 2.179797 1.084553 2.123280 3.162746 3.628284 9 H 1.084675 2.176917 3.361092 3.729353 3.221345 10 H 1.086245 2.181592 3.267971 3.618075 3.151108 11 H 3.993451 3.478126 2.083525 1.073224 2.191279 12 H 3.477700 3.995055 3.376785 2.191427 1.073336 13 C 1.516883 2.598717 2.851451 2.438107 1.320065 14 H 2.210387 3.562111 3.925585 3.421875 2.083579 15 C 4.413617 4.586248 4.404850 4.035557 3.740125 16 H 5.005087 5.357174 5.071366 4.454088 3.942111 17 C 4.648682 4.364899 3.963642 3.793800 3.996376 18 H 5.417655 4.969268 4.272822 4.001555 4.420675 19 C 3.675483 4.071801 4.401675 4.330269 3.882589 20 C 4.146616 3.623998 3.599952 3.931463 4.301346 21 O 3.523493 3.452999 3.920813 4.252726 4.218332 22 O 3.792986 4.571310 5.129838 5.017718 4.274810 23 O 4.646149 3.753942 3.699074 4.321617 4.997441 6 7 8 9 10 6 H 0.000000 7 H 2.494036 0.000000 8 H 2.544075 1.736163 0.000000 9 H 4.259667 2.820705 2.286266 0.000000 10 H 4.155844 2.288365 2.914107 1.739167 0.000000 11 H 2.414568 4.104452 4.066177 4.787435 4.652754 12 H 4.267549 4.778817 4.667954 4.116266 4.049499 13 C 3.925596 3.359992 3.271179 2.126678 2.117670 14 H 4.999682 4.259083 4.157479 2.496221 2.539356 15 C 5.022654 5.667618 4.307815 4.163504 5.465503 16 H 5.742309 6.440840 5.218403 4.812412 6.000296 17 C 4.325472 5.396637 3.965191 4.527216 5.733290 18 H 4.450316 5.951783 4.637146 5.435262 6.485183 19 C 5.123764 5.098976 3.669652 3.111248 4.672726 20 C 3.864915 4.559392 2.922811 3.892983 5.198510 21 O 4.450858 4.394761 2.744592 2.956778 4.529028 22 O 5.963294 5.525301 4.265626 3.046785 4.630352 23 O 3.647590 4.499783 2.914890 4.472636 5.620113 11 12 13 14 15 11 H 0.000000 12 H 2.476860 0.000000 13 C 3.376427 2.083594 0.000000 14 H 4.267646 2.415253 1.074263 0.000000 15 C 4.425933 3.937476 3.905559 4.217869 0.000000 16 H 4.720597 3.850822 4.207810 4.331216 1.064516 17 C 4.045772 4.335031 4.366019 4.942033 1.315665 18 H 3.971825 4.633575 5.039526 5.670673 2.151813 19 C 5.016548 4.333388 3.540669 3.756273 1.495959 20 C 4.423454 4.946759 4.374018 5.060098 2.288651 21 O 4.982553 4.912549 3.882855 4.375018 2.307959 22 O 5.790179 4.660816 3.636668 3.529853 2.442820 23 O 4.743684 5.733659 5.113267 5.916253 3.444280 16 17 18 19 20 16 H 0.000000 17 C 2.151669 0.000000 18 H 2.657799 1.064536 0.000000 19 C 2.249863 2.289403 3.336035 0.000000 20 C 3.335247 1.495510 2.249584 2.282056 0.000000 21 O 3.316390 2.308310 3.316827 1.391507 1.391980 22 O 2.837102 3.444685 4.468167 1.186491 3.411334 23 O 4.467840 2.443108 2.837987 3.410746 1.186482 21 22 23 21 O 0.000000 22 O 2.268586 0.000000 23 O 2.267969 4.481681 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): 1.0676762 0.6908814 0.5846066 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.6521646622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000569 -0.000055 -0.000122 Rot= 1.000000 0.000013 0.000074 -0.000019 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.648935488 A.U. after 11 cycles NFock= 11 Conv=0.74D-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= 1.13D-01 7.23D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-06 2.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.81D-09 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.55D-11 1.34D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-13 6.45D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 0.000345088 -0.000081300 -0.000380426 2 6 -0.000303791 -0.000028976 -0.000146065 3 6 0.000118254 -0.000002622 -0.000278316 4 6 -0.000015885 -0.000003442 -0.000166332 5 6 -0.000446992 0.000051055 0.000059359 6 1 0.000034855 -0.000024876 -0.000032839 7 1 -0.000131226 -0.000030338 0.000065276 8 1 0.000084077 -0.000085657 0.000053958 9 1 0.000240002 0.000043135 -0.000049087 10 1 -0.000028149 0.000097566 0.000170312 11 1 0.000011573 -0.000005062 -0.000026375 12 1 -0.000086939 0.000031332 -0.000019198 13 6 -0.000360128 -0.000021192 -0.000058770 14 1 -0.000055291 0.000025156 0.000005534 15 6 -0.000383997 -0.000042228 0.000171381 16 1 -0.000063606 0.000009592 -0.000006654 17 6 -0.000437617 -0.000004207 0.000215751 18 1 -0.000074709 -0.000024363 -0.000008575 19 6 0.000160498 -0.000012429 0.000057665 20 6 0.000081230 0.000021161 0.000126620 21 8 0.000548856 0.000039502 0.000088623 22 8 0.000462493 0.000046670 0.000005918 23 8 0.000301405 0.000001522 0.000152239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548856 RMS 0.000175339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 9 Maximum DWI gradient std dev = 0.130410030 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28002 NET REACTION COORDINATE UP TO THIS POINT = 15.14700 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412628 -0.786064 -1.795862 2 6 0 1.327652 0.774567 -1.767876 3 6 0 1.923907 1.424563 -0.533667 4 6 0 2.360901 0.739827 0.507037 5 6 0 2.306938 -0.732775 0.536016 6 1 0 1.963645 2.498076 -0.537336 7 1 0 1.830842 1.175390 -2.641618 8 1 0 0.290494 1.081844 -1.846000 9 1 0 0.441662 -1.191306 -2.059647 10 1 0 2.100542 -1.098645 -2.576624 11 1 0 2.771760 1.243441 1.361077 12 1 0 2.644842 -1.229694 1.425401 13 6 0 1.867129 -1.426003 -0.497793 14 1 0 1.837277 -2.499316 -0.464408 15 6 0 -1.220032 -0.660343 1.772702 16 1 0 -1.021810 -1.333743 2.572979 17 6 0 -1.227999 0.655292 1.778731 18 1 0 -1.037453 1.323974 2.584831 19 6 0 -1.534288 -1.139663 0.390824 20 6 0 -1.546440 1.142396 0.401156 21 8 0 -1.721044 0.003553 -0.380065 22 8 0 -1.629480 -2.238578 -0.046242 23 8 0 -1.648506 2.243068 -0.029888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563194 0.000000 3 C 2.596424 1.516999 0.000000 4 C 2.920772 2.498807 1.320186 0.000000 5 C 2.498056 2.922156 2.438245 1.473875 0.000000 6 H 3.559928 2.211153 1.074255 2.083259 3.421744 7 H 2.176582 1.085027 2.124666 3.222531 3.736993 8 H 2.179628 1.084536 2.123137 3.152831 3.610109 9 H 1.084702 2.175952 3.371711 3.741740 3.229082 10 H 1.086518 2.181824 3.251377 3.599546 3.140858 11 H 3.991541 3.477878 2.083678 1.073228 2.191396 12 H 3.477312 3.993629 3.376799 2.191581 1.073366 13 C 1.516929 2.597432 2.851357 2.438096 1.320136 14 H 2.210956 3.560485 3.925446 3.421978 2.083770 15 C 4.436368 4.591880 4.421597 4.047896 3.738203 16 H 5.031224 5.367305 5.092813 4.473314 3.948537 17 C 4.672060 4.373100 3.984153 3.808484 3.995854 18 H 5.444781 4.984138 4.301721 4.025825 4.428635 19 C 3.686590 4.063861 4.403300 4.326486 3.865444 20 C 4.159560 3.619448 3.605111 3.929451 4.287538 21 O 3.528155 3.437300 3.915166 4.241617 4.195953 22 O 3.798077 4.559353 5.126670 5.010005 4.254627 23 O 4.654552 3.746280 3.699443 4.315480 4.982110 6 7 8 9 10 6 H 0.000000 7 H 2.489003 0.000000 8 H 2.552989 1.736212 0.000000 9 H 4.271464 2.805310 2.288167 0.000000 10 H 4.136888 2.290895 2.926536 1.740038 0.000000 11 H 2.414773 4.112362 4.058096 4.801948 4.630485 12 H 4.267626 4.794546 4.646313 4.123231 4.040995 13 C 3.925465 3.371135 3.254648 2.127539 2.117353 14 H 4.999521 4.271270 4.138362 2.490666 2.548067 15 C 5.044570 5.671329 4.290910 4.210707 5.489532 16 H 5.768001 6.451774 5.204284 4.860377 6.026837 17 C 4.352770 5.400601 3.953030 4.575024 5.755397 18 H 4.486984 5.963637 4.631883 5.485034 6.508204 19 C 5.131292 5.087168 3.642568 3.148310 4.692485 20 C 3.878058 4.545943 2.903051 3.931192 5.214395 21 O 4.452450 4.370780 2.712556 2.987639 4.543592 22 O 5.965535 5.510443 4.236818 3.072492 4.649230 23 O 3.656524 4.479613 2.899384 4.503738 5.631010 11 12 13 14 15 11 H 0.000000 12 H 2.477225 0.000000 13 C 3.376343 2.083759 0.000000 14 H 4.267773 2.415674 1.074246 0.000000 15 C 4.441648 3.921994 3.907934 4.211131 0.000000 16 H 4.743602 3.843449 4.217122 4.331127 1.064519 17 C 4.064287 4.321680 4.369688 4.937524 1.315673 18 H 4.001770 4.628693 5.049905 5.672696 2.151837 19 C 5.016236 4.306226 3.527218 3.734639 1.496025 20 C 4.424761 4.923692 4.365460 5.045871 2.288569 21 O 4.975358 4.882783 3.864256 4.351220 2.307851 22 O 5.785838 4.631783 3.618072 3.501607 2.442751 23 O 4.740547 5.710585 5.103009 5.901669 3.444229 16 17 18 19 20 16 H 0.000000 17 C 2.151651 0.000000 18 H 2.657789 1.064538 0.000000 19 C 2.249911 2.289533 3.336169 0.000000 20 C 3.335163 1.495456 2.249550 2.282115 0.000000 21 O 3.316286 2.308301 3.316838 1.391435 1.392033 22 O 2.836954 3.444735 4.468201 1.186467 3.411459 23 O 4.467800 2.443146 2.838111 3.410706 1.186463 21 22 23 21 O 0.000000 22 O 2.268695 0.000000 23 O 2.267887 4.481717 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): 1.0682224 0.6915110 0.5849935 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.8020318034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000467 -0.000061 -0.000115 Rot= 1.000000 0.000015 0.000073 -0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649065162 A.U. after 11 cycles NFock= 11 Conv=0.71D-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= 1.13D-01 7.29D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.60D-09 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.44D-11 1.31D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-13 6.43D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 5.04D-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 0.000446393 -0.000099626 -0.000446259 2 6 -0.000366213 -0.000037382 -0.000153420 3 6 0.000176178 -0.000000005 -0.000331011 4 6 0.000038371 -0.000009968 -0.000190215 5 6 -0.000510165 0.000072365 0.000092101 6 1 0.000046299 -0.000034510 -0.000040086 7 1 -0.000168436 -0.000046552 0.000099348 8 1 0.000124752 -0.000112608 0.000069299 9 1 0.000318208 0.000064187 -0.000047754 10 1 -0.000051942 0.000128299 0.000227544 11 1 0.000019720 -0.000009602 -0.000035373 12 1 -0.000103600 0.000041328 -0.000023763 13 6 -0.000426341 -0.000025897 -0.000055992 14 1 -0.000067949 0.000036231 0.000008524 15 6 -0.000359280 -0.000043887 0.000162824 16 1 -0.000057369 0.000004459 -0.000000727 17 6 -0.000425003 -0.000017024 0.000217240 18 1 -0.000070307 -0.000021077 -0.000000756 19 6 0.000156909 -0.000009579 0.000052051 20 6 0.000060142 0.000019910 0.000137790 21 8 0.000499894 0.000045717 0.000087959 22 8 0.000458415 0.000045540 -0.000006732 23 8 0.000261323 0.000009679 0.000177406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510165 RMS 0.000190332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000285 at pt 11 Maximum DWI gradient std dev = 0.152578122 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28011 NET REACTION COORDINATE UP TO THIS POINT = 15.42711 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426072 -0.786000 -1.803219 2 6 0 1.319937 0.772473 -1.768398 3 6 0 1.929412 1.424209 -0.541488 4 6 0 2.362216 0.740286 0.501642 5 6 0 2.293511 -0.731641 0.537771 6 1 0 1.978361 2.497291 -0.550036 7 1 0 1.801528 1.182364 -2.649958 8 1 0 0.277506 1.065872 -1.826326 9 1 0 0.467169 -1.201532 -2.093751 10 1 0 2.138416 -1.085501 -2.567411 11 1 0 2.779673 1.243891 1.352486 12 1 0 2.618374 -1.227253 1.432763 13 6 0 1.856779 -1.425736 -0.496893 14 1 0 1.816866 -2.498552 -0.459225 15 6 0 -1.228339 -0.661143 1.776841 16 1 0 -1.036220 -1.335138 2.578109 17 6 0 -1.238026 0.654480 1.784255 18 1 0 -1.055223 1.322525 2.592675 19 6 0 -1.530598 -1.139476 0.391878 20 6 0 -1.545308 1.142628 0.404583 21 8 0 -1.712636 0.004333 -0.379144 22 8 0 -1.621366 -2.238145 -0.046678 23 8 0 -1.644240 2.243526 -0.026562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562470 0.000000 3 C 2.594290 1.517079 0.000000 4 C 2.918612 2.498091 1.320300 0.000000 5 C 2.497126 2.920380 2.438249 1.473972 0.000000 6 H 3.557455 2.211996 1.074231 2.083372 3.421789 7 H 2.175405 1.084938 2.126144 3.231468 3.750610 8 H 2.179259 1.084482 2.123207 3.141887 3.589468 9 H 1.084698 2.174802 3.382631 3.754720 3.237472 10 H 1.086795 2.181833 3.232134 3.578081 3.129125 11 H 3.988880 3.477496 2.083889 1.073230 2.191538 12 H 3.476762 3.991526 3.376773 2.191761 1.073396 13 C 1.516991 2.595582 2.851220 2.438071 1.320239 14 H 2.211759 3.558156 3.925238 3.422096 2.084026 15 C 4.458511 4.595398 4.437875 4.059830 3.734125 16 H 5.055737 5.374535 5.112814 4.490931 3.951494 17 C 4.694930 4.379319 4.004277 3.822852 3.993346 18 H 5.470520 4.996288 4.329130 4.048495 4.433537 19 C 3.699365 4.055600 4.406283 4.324298 3.848562 20 C 4.174099 3.615037 3.612205 3.929382 4.274010 21 O 3.536115 3.422947 3.912407 4.233418 4.175118 22 O 3.805397 4.547461 5.125008 5.004061 4.235256 23 O 4.664906 3.739563 3.702353 4.311660 4.967491 6 7 8 9 10 6 H 0.000000 7 H 2.483944 0.000000 8 H 2.563354 1.736256 0.000000 9 H 4.283462 2.787981 2.290985 0.000000 10 H 4.114828 2.294236 2.939489 1.740943 0.000000 11 H 2.415098 4.120693 4.049367 4.817085 4.604656 12 H 4.267709 4.810625 4.621661 4.130938 4.031358 13 C 3.925270 3.382444 3.235677 2.128670 2.117103 14 H 4.999277 4.283537 4.116274 2.485078 2.558233 15 C 5.066851 5.672315 4.270007 4.260076 5.512498 16 H 5.793142 6.459359 5.185535 4.909614 6.051199 17 C 4.380640 5.401833 3.937305 4.625083 5.776234 18 H 4.523200 5.972091 4.622727 5.536346 6.528737 19 C 5.140629 5.074128 3.612925 3.189557 4.714018 20 C 3.893925 4.531348 2.881926 3.973264 5.231360 21 O 4.457298 4.346689 2.679901 3.024159 4.561453 22 O 5.969569 5.494829 4.205876 3.102749 4.671043 23 O 3.669013 4.458877 2.884289 4.538694 5.643298 11 12 13 14 15 11 H 0.000000 12 H 2.477703 0.000000 13 C 3.376217 2.083986 0.000000 14 H 4.267923 2.416244 1.074218 0.000000 15 C 4.457957 3.903341 3.907994 4.201111 0.000000 16 H 4.765981 3.831386 4.222948 4.326550 1.064523 17 C 4.083593 4.305379 4.371356 4.930230 1.315679 18 H 4.031213 4.619750 5.057482 5.671298 2.151858 19 C 5.018131 4.278448 3.513714 3.711735 1.496090 20 C 4.428796 4.899974 4.356989 5.030762 2.288482 21 O 4.971507 4.853604 3.847036 4.327612 2.307742 22 O 5.783716 4.602830 3.600027 3.472671 2.442668 23 O 4.740468 5.687338 5.093312 5.886743 3.444174 16 17 18 19 20 16 H 0.000000 17 C 2.151629 0.000000 18 H 2.657771 1.064539 0.000000 19 C 2.249956 2.289670 3.336306 0.000000 20 C 3.335073 1.495395 2.249509 2.282187 0.000000 21 O 3.316183 2.308298 3.316856 1.391370 1.392100 22 O 2.836781 3.444784 4.468229 1.186441 3.411605 23 O 4.467754 2.443181 2.838235 3.410675 1.186444 21 22 23 21 O 0.000000 22 O 2.268826 0.000000 23 O 2.267813 4.481774 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): 1.0689357 0.6919010 0.5852009 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.9267871357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000355 -0.000065 -0.000110 Rot= 1.000000 0.000017 0.000074 -0.000023 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649209433 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.33D-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= 1.06D-02 3.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-06 2.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.67D-09 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-11 1.26D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-13 6.48D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564972 -0.000112500 -0.000507402 2 6 -0.000407642 -0.000052957 -0.000159642 3 6 0.000237182 0.000000090 -0.000384148 4 6 0.000089529 -0.000015713 -0.000217150 5 6 -0.000576317 0.000093316 0.000119854 6 1 0.000057699 -0.000042997 -0.000047777 7 1 -0.000195698 -0.000059031 0.000124918 8 1 0.000156580 -0.000134957 0.000080473 9 1 0.000387206 0.000082552 -0.000044846 10 1 -0.000071827 0.000154192 0.000275636 11 1 0.000027367 -0.000013769 -0.000043884 12 1 -0.000120433 0.000050835 -0.000027815 13 6 -0.000484673 -0.000027642 -0.000056690 14 1 -0.000080261 0.000046525 0.000010698 15 6 -0.000337239 -0.000046647 0.000157353 16 1 -0.000051795 0.000000275 0.000003898 17 6 -0.000414344 -0.000029161 0.000221561 18 1 -0.000066317 -0.000018268 0.000006364 19 6 0.000147942 -0.000006823 0.000049894 20 6 0.000034463 0.000019153 0.000152276 21 8 0.000441450 0.000051449 0.000093909 22 8 0.000447565 0.000044838 -0.000015301 23 8 0.000214592 0.000017241 0.000207824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576317 RMS 0.000207177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000410 at pt 11 Maximum DWI gradient std dev = 0.160422026 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28025 NET REACTION COORDINATE UP TO THIS POINT = 15.70735 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441054 -0.785674 -1.810375 2 6 0 1.312579 0.770001 -1.768580 3 6 0 1.935791 1.423773 -0.549563 4 6 0 2.364382 0.740709 0.496051 5 6 0 2.279900 -0.730300 0.539715 6 1 0 1.994539 2.496273 -0.563357 7 1 0 1.771362 1.188915 -2.657892 8 1 0 0.265188 1.048394 -1.805539 9 1 0 0.495846 -1.211688 -2.129086 10 1 0 2.178626 -1.070859 -2.556270 11 1 0 2.789007 1.244139 1.343445 12 1 0 2.590822 -1.224322 1.440556 13 6 0 1.846327 -1.425343 -0.495814 14 1 0 1.795481 -2.497490 -0.453706 15 6 0 -1.235405 -0.662020 1.780410 16 1 0 -1.048245 -1.336649 2.582326 17 6 0 -1.246872 0.653583 1.789280 18 1 0 -1.070724 1.320942 2.599745 19 6 0 -1.527508 -1.139297 0.392840 20 6 0 -1.544876 1.142859 0.408040 21 8 0 -1.706021 0.005145 -0.377968 22 8 0 -1.614271 -2.237700 -0.047118 23 8 0 -1.641185 2.244008 -0.022998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561531 0.000000 3 C 2.591538 1.517173 0.000000 4 C 2.915816 2.497138 1.320445 0.000000 5 C 2.495927 2.918020 2.438231 1.474080 0.000000 6 H 3.554233 2.213062 1.074196 2.083539 3.421838 7 H 2.174027 1.084826 2.127734 3.240358 3.763867 8 H 2.178645 1.084388 2.123512 3.130272 3.566937 9 H 1.084658 2.173502 3.393228 3.767576 3.246088 10 H 1.087061 2.181573 3.210768 3.554285 3.116305 11 H 3.985436 3.476974 2.084160 1.073231 2.191708 12 H 3.476051 3.988707 3.376691 2.191965 1.073426 13 C 1.517067 2.593136 2.851027 2.438023 1.320375 14 H 2.212799 3.555079 3.924943 3.422224 2.084347 15 C 4.480230 4.597634 4.453739 4.071325 3.728452 16 H 5.078976 5.379762 5.131581 4.507103 3.951767 17 C 4.717407 4.384371 4.024018 3.836820 3.989319 18 H 5.495091 5.006589 4.355209 4.069662 4.435989 19 C 3.713700 4.047623 4.410430 4.323411 3.832128 20 C 4.190034 3.611335 3.620905 3.930873 4.260865 21 O 3.547008 3.410389 3.912128 4.227664 4.155790 22 O 3.814769 4.536094 5.124624 4.999563 4.216775 23 O 4.676953 3.734230 3.707400 4.309743 4.953591 6 7 8 9 10 6 H 0.000000 7 H 2.479127 0.000000 8 H 2.574883 1.736322 0.000000 9 H 4.294946 2.769382 2.294746 0.000000 10 H 4.090235 2.298428 2.952300 1.741857 0.000000 11 H 2.415557 4.129086 4.040307 4.831992 4.575976 12 H 4.267792 4.826231 4.594665 4.139013 4.020954 13 C 3.924997 3.393310 3.214772 2.130030 2.116969 14 H 4.998931 4.295184 4.091765 2.479766 2.569601 15 C 5.089263 5.671432 4.246920 4.310861 5.534396 16 H 5.817658 6.464406 5.164000 4.959560 6.073590 17 C 4.408758 5.401265 3.919812 4.676526 5.795821 18 H 4.558777 5.978096 4.611450 5.588399 6.547020 19 C 5.151359 5.060641 3.582265 3.234087 4.736809 20 C 3.911879 4.516580 2.860976 4.018140 5.249013 21 O 4.464776 4.323374 2.648017 3.065178 4.581841 22 O 5.974990 5.479083 4.174066 3.136859 4.695043 23 O 3.684307 4.438622 2.870750 4.576499 5.656568 11 12 13 14 15 11 H 0.000000 12 H 2.478308 0.000000 13 C 3.376041 2.084277 0.000000 14 H 4.268094 2.416971 1.074177 0.000000 15 C 4.474402 3.882228 3.906524 4.188853 0.000000 16 H 4.787462 3.815634 4.226270 4.318775 1.064529 17 C 4.103151 4.286727 4.371667 4.920992 1.315683 18 H 4.059767 4.607495 5.062979 5.667373 2.151876 19 C 5.021626 4.250362 3.500614 3.688304 1.496151 20 C 4.434837 4.875821 4.348893 5.015250 2.288397 21 O 4.970276 4.825089 3.831366 4.304583 2.307636 22 O 5.783228 4.574157 3.582875 3.443721 2.442573 23 O 4.742732 5.664026 5.084332 5.871796 3.444116 16 17 18 19 20 16 H 0.000000 17 C 2.151604 0.000000 18 H 2.657744 1.064542 0.000000 19 C 2.249997 2.289808 3.336444 0.000000 20 C 3.334984 1.495333 2.249468 2.282273 0.000000 21 O 3.316085 2.308301 3.316881 1.391316 1.392181 22 O 2.836591 3.444830 4.468250 1.186415 3.411768 23 O 4.467706 2.443212 2.838355 3.410659 1.186422 21 22 23 21 O 0.000000 22 O 2.268973 0.000000 23 O 2.267755 4.481854 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): 1.0698073 0.6920206 0.5852121 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.0197542526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000247 -0.000068 -0.000109 Rot= 1.000000 0.000019 0.000077 -0.000024 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649369293 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.38D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-02 3.34D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-06 2.74D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.74D-09 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-11 1.19D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-13 6.60D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693266 -0.000118915 -0.000557336 2 6 -0.000422072 -0.000075629 -0.000165120 3 6 0.000296024 -0.000003101 -0.000432449 4 6 0.000132151 -0.000020136 -0.000244706 5 6 -0.000640311 0.000112228 0.000139909 6 1 0.000068032 -0.000049604 -0.000055150 7 1 -0.000210221 -0.000066342 0.000138754 8 1 0.000176075 -0.000150693 0.000086517 9 1 0.000440911 0.000096407 -0.000040436 10 1 -0.000085851 0.000172734 0.000310432 11 1 0.000033903 -0.000016929 -0.000050654 12 1 -0.000136290 0.000059344 -0.000031615 13 6 -0.000528596 -0.000026214 -0.000061588 14 1 -0.000091062 0.000055000 0.000011577 15 6 -0.000318143 -0.000050235 0.000154601 16 1 -0.000046960 -0.000002803 0.000006947 17 6 -0.000404834 -0.000039625 0.000227670 18 1 -0.000062743 -0.000016260 0.000012002 19 6 0.000133610 -0.000004207 0.000051469 20 6 0.000005555 0.000018848 0.000169087 21 8 0.000375413 0.000056875 0.000106798 22 8 0.000429386 0.000045074 -0.000018687 23 8 0.000162757 0.000024185 0.000241979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693266 RMS 0.000223302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 9 Maximum DWI gradient std dev = 0.158680411 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 15.98770 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457365 -0.785107 -1.817342 2 6 0 1.305950 0.767166 -1.768697 3 6 0 1.942787 1.423239 -0.557851 4 6 0 2.367071 0.741075 0.490322 5 6 0 2.266175 -0.728770 0.541698 6 1 0 2.011679 2.495005 -0.577145 7 1 0 1.741505 1.194786 -2.665362 8 1 0 0.254091 1.029773 -1.784677 9 1 0 0.527268 -1.221482 -2.164933 10 1 0 2.220267 -1.055090 -2.543518 11 1 0 2.799103 1.244156 1.334170 12 1 0 2.562406 -1.220917 1.448530 13 6 0 1.836024 -1.424828 -0.494787 14 1 0 1.773630 -2.496127 -0.448225 15 6 0 -1.241542 -0.662952 1.783602 16 1 0 -1.058418 -1.338244 2.585901 17 6 0 -1.254804 0.652626 1.793972 18 1 0 -1.084402 1.319261 2.606264 19 6 0 -1.525003 -1.139119 0.393801 20 6 0 -1.545071 1.143095 0.411570 21 8 0 -1.700959 0.005987 -0.376532 22 8 0 -1.608088 -2.237240 -0.047497 23 8 0 -1.639181 2.244518 -0.019186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560398 0.000000 3 C 2.588194 1.517282 0.000000 4 C 2.912406 2.495962 1.320618 0.000000 5 C 2.494477 2.915095 2.438182 1.474199 0.000000 6 H 3.550280 2.214335 1.074151 2.083761 3.421886 7 H 2.172522 1.084701 2.129392 3.248928 3.776318 8 H 2.177780 1.084263 2.124056 3.118277 3.543018 9 H 1.084585 2.172112 3.403081 3.779800 3.254599 10 H 1.087310 2.181041 3.187787 3.528732 3.102765 11 H 3.981231 3.476322 2.084488 1.073230 2.191908 12 H 3.475192 3.985186 3.376545 2.192197 1.073455 13 C 1.517161 2.590109 2.850766 2.437948 1.320541 14 H 2.214067 3.551261 3.924547 3.422356 2.084730 15 C 4.501757 4.599324 4.469290 4.082396 3.721658 16 H 5.101340 5.383819 5.149388 4.522056 3.950082 17 C 4.739675 4.388985 4.043452 3.850364 3.984186 18 H 5.518808 5.015863 4.380218 4.089521 4.436579 19 C 3.729476 4.040373 4.415528 4.323504 3.816188 20 C 4.207212 3.608768 3.630897 3.933532 4.248106 21 O 3.560446 3.399856 3.913869 4.223821 4.137774 22 O 3.825969 4.525549 5.125259 4.996148 4.199113 23 O 4.690479 3.730571 3.714183 4.309292 4.940328 6 7 8 9 10 6 H 0.000000 7 H 2.474714 0.000000 8 H 2.587306 1.736443 0.000000 9 H 4.305441 2.750119 2.299428 0.000000 10 H 4.063657 2.303476 2.964513 1.742773 0.000000 11 H 2.416151 4.137295 4.031161 4.846064 4.545113 12 H 4.267873 4.840827 4.565912 4.147156 4.010113 13 C 3.924631 3.403338 3.192397 2.131568 2.116990 14 H 4.998468 4.305760 4.065351 2.474920 2.581923 15 C 5.111680 5.669483 4.223133 4.362520 5.555345 16 H 5.841588 6.467733 5.141220 5.009837 6.094333 17 C 4.436944 5.399765 3.902016 4.728741 5.814313 18 H 4.593712 5.982582 4.599536 5.640672 6.563432 19 C 5.163110 5.047342 3.551765 3.281116 4.760457 20 C 3.931372 4.502418 2.841360 4.064995 5.267099 21 O 4.474275 4.301459 2.617868 3.109671 4.604099 22 O 5.981419 5.463679 4.142328 3.174121 4.720582 23 O 3.701735 4.419641 2.859553 4.616372 5.670539 11 12 13 14 15 11 H 0.000000 12 H 2.479050 0.000000 13 C 3.375809 2.084632 0.000000 14 H 4.268284 2.417852 1.074124 0.000000 15 C 4.490642 3.859225 3.904219 4.175266 0.000000 16 H 4.807920 3.797071 4.227994 4.308957 1.064536 17 C 4.122559 4.266215 4.371208 4.910551 1.315686 18 H 4.087234 4.592610 5.067094 5.661753 2.151891 19 C 5.026150 4.222091 3.488226 3.664895 1.496206 20 C 4.442213 4.851309 4.341373 4.999696 2.288319 21 O 4.970928 4.797127 3.817259 4.282346 2.307536 22 O 5.783810 4.545770 3.566790 3.415205 2.442470 23 O 4.746648 5.640636 5.076156 5.857054 3.444060 16 17 18 19 20 16 H 0.000000 17 C 2.151577 0.000000 18 H 2.657710 1.064546 0.000000 19 C 2.250034 2.289942 3.336578 0.000000 20 C 3.334904 1.495275 2.249429 2.282371 0.000000 21 O 3.315995 2.308308 3.316912 1.391273 1.392272 22 O 2.836391 3.444872 4.468265 1.186388 3.411946 23 O 4.467656 2.443237 2.838463 3.410659 1.186399 21 22 23 21 O 0.000000 22 O 2.269131 0.000000 23 O 2.267716 4.481955 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): 1.0708284 0.6918606 0.5850228 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.0774874161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000150 -0.000070 -0.000111 Rot= 1.000000 0.000021 0.000082 -0.000024 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649543675 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 7.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-02 3.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-06 2.70D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.79D-09 2.01D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-11 1.10D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-13 6.62D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000821331 -0.000120276 -0.000593552 2 6 -0.000407965 -0.000103124 -0.000172892 3 6 0.000347757 -0.000009318 -0.000472597 4 6 0.000162471 -0.000023389 -0.000269823 5 6 -0.000696792 0.000128331 0.000151066 6 1 0.000076469 -0.000054441 -0.000061554 7 1 -0.000212748 -0.000069230 0.000142128 8 1 0.000185046 -0.000159932 0.000087426 9 1 0.000478695 0.000105967 -0.000034059 10 1 -0.000095185 0.000183684 0.000332241 11 1 0.000038682 -0.000018977 -0.000055119 12 1 -0.000150225 0.000066827 -0.000035814 13 6 -0.000553472 -0.000022388 -0.000071817 14 1 -0.000099324 0.000061488 0.000010828 15 6 -0.000302056 -0.000053890 0.000154279 16 1 -0.000042788 -0.000004965 0.000008801 17 6 -0.000395749 -0.000048096 0.000234781 18 1 -0.000059449 -0.000014954 0.000016179 19 6 0.000114458 -0.000001682 0.000056486 20 6 -0.000025050 0.000019095 0.000187004 21 8 0.000304540 0.000062134 0.000124910 22 8 0.000403904 0.000046430 -0.000016875 23 8 0.000107452 0.000030705 0.000277974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821331 RMS 0.000237102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000559 at pt 11 Maximum DWI gradient std dev = 0.155334143 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28041 NET REACTION COORDINATE UP TO THIS POINT = 16.26811 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474845 -0.784343 -1.824150 2 6 0 1.300310 0.763982 -1.768985 3 6 0 1.950207 1.422597 -0.566331 4 6 0 2.370010 0.741373 0.484503 5 6 0 2.252363 -0.727065 0.543606 6 1 0 2.029411 2.493478 -0.591292 7 1 0 1.712811 1.199833 -2.672403 8 1 0 0.244554 1.010308 -1.764521 9 1 0 0.561069 -1.230767 -2.200752 10 1 0 2.262672 -1.038539 -2.529452 11 1 0 2.809427 1.243939 1.324833 12 1 0 2.533249 -1.217056 1.456502 13 6 0 1.826060 -1.424205 -0.493986 14 1 0 1.751705 -2.494477 -0.443065 15 6 0 -1.247025 -0.663922 1.786575 16 1 0 -1.067218 -1.339901 2.589055 17 6 0 -1.262068 0.651625 1.798473 18 1 0 -1.096680 1.317505 2.612427 19 6 0 -1.523045 -1.138932 0.394830 20 6 0 -1.545826 1.143343 0.415220 21 8 0 -1.697211 0.006861 -0.374832 22 8 0 -1.602697 -2.236754 -0.047771 23 8 0 -1.638088 2.245066 -0.015099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559107 0.000000 3 C 2.584310 1.517404 0.000000 4 C 2.908437 2.494589 1.320815 0.000000 5 C 2.492806 2.911649 2.438094 1.474328 0.000000 6 H 3.545644 2.215786 1.074096 2.084038 3.421929 7 H 2.170971 1.084567 2.131083 3.257015 3.787712 8 H 2.176682 1.084121 2.124827 3.106122 3.518126 9 H 1.084486 2.170696 3.411945 3.791068 3.262774 10 H 1.087538 2.180260 3.163648 3.501933 3.088820 11 H 3.976322 3.475558 2.084870 1.073227 2.192143 12 H 3.474210 3.981006 3.376323 2.192458 1.073483 13 C 1.517271 2.586542 2.850426 2.437837 1.320733 14 H 2.215537 3.546742 3.924037 3.422486 2.085168 15 C 4.523318 4.601068 4.484642 4.093066 3.714118 16 H 5.123193 5.387395 5.166499 4.536009 3.947030 17 C 4.761942 4.393764 4.062684 3.863491 3.978279 18 H 5.541996 5.024810 4.404437 4.108276 4.435805 19 C 3.746592 4.034168 4.421396 4.324288 3.800720 20 C 4.225541 3.607652 3.641932 3.937023 4.235699 21 O 3.576096 3.391463 3.917223 4.221404 4.120838 22 O 3.838787 4.516021 5.126683 4.993492 4.182150 23 O 4.705351 3.728794 3.722387 4.309935 4.927607 6 7 8 9 10 6 H 0.000000 7 H 2.470784 0.000000 8 H 2.600380 1.736648 0.000000 9 H 4.314671 2.730710 2.304972 0.000000 10 H 4.035594 2.309349 2.975852 1.743688 0.000000 11 H 2.416880 4.145167 4.022097 4.858913 4.512667 12 H 4.267947 4.854103 4.535886 4.155140 3.999113 13 C 3.924164 3.412316 3.168955 2.133230 2.117190 14 H 4.997878 4.315019 4.037483 2.470636 2.594967 15 C 5.134049 5.667159 4.199778 4.414668 5.575518 16 H 5.865025 6.470066 5.118384 5.060186 6.113764 17 C 4.465113 5.398070 3.885033 4.781321 5.831928 18 H 4.628086 5.986360 4.588131 5.692847 6.578382 19 C 5.175595 5.034730 3.522277 3.330017 4.784680 20 C 3.951993 4.489467 2.823903 4.113236 5.285486 21 O 4.485291 4.281385 2.590095 3.156823 4.627734 22 O 5.988549 5.448983 4.111323 3.213911 4.747161 23 O 3.720787 4.402533 2.851218 4.657765 5.685065 11 12 13 14 15 11 H 0.000000 12 H 2.479941 0.000000 13 C 3.375516 2.085049 0.000000 14 H 4.268489 2.418877 1.074060 0.000000 15 C 4.506433 3.834759 3.901646 4.161082 0.000000 16 H 4.827304 3.776391 4.228866 4.298037 1.064544 17 C 4.141526 4.244213 4.370466 4.899518 1.315687 18 H 4.113512 4.575647 5.070422 5.655133 2.151903 19 C 5.031232 4.193658 3.476763 3.641917 1.496253 20 C 4.450364 4.826448 4.334579 4.984385 2.288253 21 O 4.972827 4.769543 3.804679 4.261029 2.307444 22 O 5.784990 4.517596 3.551862 3.387432 2.442361 23 O 4.751637 5.617112 5.068846 5.842698 3.444005 16 17 18 19 20 16 H 0.000000 17 C 2.151550 0.000000 18 H 2.657672 1.064551 0.000000 19 C 2.250065 2.290069 3.336705 0.000000 20 C 3.334836 1.495223 2.249396 2.282479 0.000000 21 O 3.315915 2.308317 3.316948 1.391242 1.392369 22 O 2.836184 3.444906 4.468273 1.186361 3.412132 23 O 4.467606 2.443253 2.838553 3.410677 1.186373 21 22 23 21 O 0.000000 22 O 2.269297 0.000000 23 O 2.267701 4.482078 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): 1.0719897 0.6914189 0.5846318 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.0974607083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= -0.000065 -0.000072 -0.000117 Rot= 1.000000 0.000023 0.000088 -0.000024 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649729855 A.U. after 11 cycles NFock= 11 Conv=0.76D-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= 1.13D-01 7.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 9.90D-03 2.97D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.83D-09 1.93D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-11 1.00D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-13 6.61D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.55D-16 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938820 -0.000119006 -0.000615432 2 6 -0.000366694 -0.000132385 -0.000185877 3 6 0.000388523 -0.000017814 -0.000502279 4 6 0.000178167 -0.000025588 -0.000289582 5 6 -0.000740821 0.000141097 0.000153069 6 1 0.000082409 -0.000057808 -0.000066464 7 1 -0.000205172 -0.000068973 0.000137558 8 1 0.000186584 -0.000163380 0.000083574 9 1 0.000501699 0.000112007 -0.000025269 10 1 -0.000101820 0.000187566 0.000342693 11 1 0.000041172 -0.000019977 -0.000057093 12 1 -0.000161381 0.000073312 -0.000040982 13 6 -0.000556362 -0.000017267 -0.000087704 14 1 -0.000104218 0.000066068 0.000008350 15 6 -0.000288934 -0.000056936 0.000156019 16 1 -0.000039213 -0.000006433 0.000009914 17 6 -0.000386571 -0.000054439 0.000242208 18 1 -0.000056310 -0.000014118 0.000019185 19 6 0.000091471 0.000001009 0.000064204 20 6 -0.000055741 0.000019784 0.000204745 21 8 0.000232392 0.000067324 0.000145883 22 8 0.000371612 0.000048871 -0.000010550 23 8 0.000050387 0.000037086 0.000313829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938820 RMS 0.000247569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000606 at pt 11 Maximum DWI gradient std dev = 0.150384825 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28044 NET REACTION COORDINATE UP TO THIS POINT = 16.54856 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493372 -0.783448 -1.830838 2 6 0 1.295851 0.760466 -1.769648 3 6 0 1.957905 1.421836 -0.574992 4 6 0 2.372971 0.741606 0.478633 5 6 0 2.238473 -0.725197 0.545356 6 1 0 2.047457 2.491690 -0.605719 7 1 0 1.685934 1.203981 -2.679111 8 1 0 0.236783 0.990255 -1.745671 9 1 0 0.596924 -1.239491 -2.236126 10 1 0 2.305351 -1.021541 -2.514350 11 1 0 2.819534 1.243509 1.315581 12 1 0 2.503433 -1.212757 1.464325 13 6 0 1.816595 -1.423490 -0.493539 14 1 0 1.730041 -2.492564 -0.438442 15 6 0 -1.252080 -0.664919 1.789451 16 1 0 -1.075039 -1.341610 2.591958 17 6 0 -1.268871 0.650593 1.802901 18 1 0 -1.107918 1.315686 2.618393 19 6 0 -1.521600 -1.138723 0.395980 20 6 0 -1.547087 1.143613 0.419032 21 8 0 -1.694563 0.007777 -0.372864 22 8 0 -1.597997 -2.236228 -0.047909 23 8 0 -1.637802 2.245662 -0.010703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557700 0.000000 3 C 2.579964 1.517540 0.000000 4 C 2.903987 2.493053 1.321030 0.000000 5 C 2.490956 2.907744 2.437959 1.474466 0.000000 6 H 3.540403 2.217381 1.074035 2.084364 3.421961 7 H 2.169452 1.084432 2.132779 3.264531 3.797922 8 H 2.175383 1.083976 2.125797 3.093971 3.492613 9 H 1.084367 2.169316 3.419693 3.801185 3.270447 10 H 1.087745 2.179271 3.138777 3.474365 3.074751 11 H 3.970795 3.474705 2.085298 1.073222 2.192414 12 H 3.473130 3.976236 3.376018 2.192748 1.073510 13 C 1.517398 2.582498 2.849997 2.437686 1.320946 14 H 2.217173 3.541587 3.923404 3.422608 2.085653 15 C 4.545112 4.603354 4.499905 4.103358 3.706125 16 H 5.144843 5.391054 5.183142 4.549144 3.943084 17 C 4.784403 4.399202 4.081823 3.876207 3.971861 18 H 5.564955 5.034012 4.428120 4.126103 4.434075 19 C 3.764969 4.029256 4.427890 4.325524 3.785692 20 C 4.244981 3.608243 3.653828 3.941068 4.223608 21 O 3.593696 3.385281 3.921854 4.219998 4.104771 22 O 3.853047 4.507652 5.128713 4.991326 4.165775 23 O 4.721509 3.729077 3.731785 4.311373 4.915354 6 7 8 9 10 6 H 0.000000 7 H 2.467356 0.000000 8 H 2.613874 1.736959 0.000000 9 H 4.322497 2.711592 2.311280 0.000000 10 H 4.006516 2.315982 2.986162 1.744601 0.000000 11 H 2.417736 4.152610 4.013229 4.870309 4.479197 12 H 4.268012 4.865901 4.505002 4.162792 3.988190 13 C 3.923585 3.420146 3.144807 2.134962 2.117575 14 H 4.997151 4.322845 4.008578 2.466944 2.608502 15 C 5.156352 5.665047 4.177727 4.467015 5.595105 16 H 5.888065 6.472030 5.096421 5.110410 6.132199 17 C 4.493231 5.396808 3.869720 4.833979 5.848911 18 H 4.662003 5.990128 4.578120 5.744717 6.592275 19 C 5.188591 5.023219 3.494443 3.380279 4.809294 20 C 3.973433 4.478231 2.809208 4.162431 5.304140 21 O 4.497417 4.263501 2.565143 3.205985 4.652394 22 O 5.996140 5.435298 4.081545 3.255681 4.774403 23 O 3.741084 4.387792 2.846090 4.700298 5.700116 11 12 13 14 15 11 H 0.000000 12 H 2.480986 0.000000 13 C 3.375157 2.085519 0.000000 14 H 4.268704 2.420034 1.073986 0.000000 15 C 4.521580 3.809162 3.899262 4.146908 0.000000 16 H 4.845584 3.754148 4.229486 4.286782 1.064553 17 C 4.159818 4.221018 4.369847 4.888408 1.315687 18 H 4.138527 4.557056 5.073459 5.648099 2.151911 19 C 5.036481 4.165061 3.466394 3.619712 1.496293 20 C 4.458829 4.801232 4.328644 4.969569 2.288201 21 O 4.975434 4.742166 3.793589 4.240745 2.307361 22 O 5.786386 4.489552 3.538159 3.360664 2.442246 23 O 4.757224 5.593407 5.062476 5.828903 3.443953 16 17 18 19 20 16 H 0.000000 17 C 2.151524 0.000000 18 H 2.657632 1.064557 0.000000 19 C 2.250089 2.290186 3.336822 0.000000 20 C 3.334782 1.495181 2.249370 2.282595 0.000000 21 O 3.315845 2.308328 3.316985 1.391223 1.392469 22 O 2.835970 3.444932 4.468271 1.186335 3.412324 23 O 4.467557 2.443258 2.838622 3.410712 1.186344 21 22 23 21 O 0.000000 22 O 2.269467 0.000000 23 O 2.267710 4.482221 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): 1.0732810 0.6906939 0.5840371 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.0767912750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.27D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000011 -0.000076 -0.000127 Rot= 1.000000 0.000025 0.000095 -0.000024 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649923948 A.U. after 11 cycles NFock= 11 Conv=0.76D-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= 1.14D-01 7.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 9.69D-03 2.83D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-06 2.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.84D-09 1.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-11 9.15D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.68D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.02D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001036423 -0.000117535 -0.000623017 2 6 -0.000301645 -0.000160458 -0.000205475 3 6 0.000415756 -0.000027701 -0.000519742 4 6 0.000178150 -0.000026512 -0.000301714 5 6 -0.000768258 0.000149919 0.000146210 6 1 0.000085473 -0.000059877 -0.000069467 7 1 -0.000189414 -0.000066574 0.000127177 8 1 0.000183042 -0.000161639 0.000075502 9 1 0.000510966 0.000115089 -0.000014029 10 1 -0.000107214 0.000184951 0.000343199 11 1 0.000041055 -0.000019951 -0.000056530 12 1 -0.000168952 0.000078686 -0.000047382 13 6 -0.000536012 -0.000011924 -0.000108338 14 1 -0.000105158 0.000068720 0.000004286 15 6 -0.000278658 -0.000058868 0.000159249 16 1 -0.000036207 -0.000007377 0.000010614 17 6 -0.000377008 -0.000058618 0.000249224 18 1 -0.000053271 -0.000013537 0.000021294 19 6 0.000065982 0.000004060 0.000073646 20 6 -0.000084894 0.000020854 0.000221097 21 8 0.000163043 0.000072508 0.000167331 22 8 0.000333380 0.000052310 -0.000000766 23 8 -0.000006579 0.000043472 0.000347632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036423 RMS 0.000253986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 11 Maximum DWI gradient std dev = 0.145013505 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 16.82901 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512848 -0.782500 -1.837447 2 6 0 1.292736 0.756638 -1.770872 3 6 0 1.965774 1.420951 -0.583823 4 6 0 2.375757 0.741783 0.472758 5 6 0 2.224524 -0.723178 0.546877 6 1 0 2.065589 2.489646 -0.620352 7 1 0 1.661416 1.207198 -2.685622 8 1 0 0.230913 0.969856 -1.728624 9 1 0 0.634520 -1.247669 -2.270718 10 1 0 2.347923 -1.004432 -2.498491 11 1 0 2.829025 1.242907 1.306553 12 1 0 2.473051 -1.208046 1.471872 13 6 0 1.807782 -1.422708 -0.493546 14 1 0 1.708964 -2.490428 -0.434531 15 6 0 -1.256896 -0.665933 1.792329 16 1 0 -1.082212 -1.343366 2.594741 17 6 0 -1.275390 0.649537 1.807355 18 1 0 -1.118421 1.313815 2.624296 19 6 0 -1.520637 -1.138479 0.397291 20 6 0 -1.548813 1.143917 0.423050 21 8 0 -1.692831 0.008753 -0.370620 22 8 0 -1.593910 -2.235646 -0.047890 23 8 0 -1.638258 2.246321 -0.005953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556222 0.000000 3 C 2.575250 1.517689 0.000000 4 C 2.899154 2.491391 1.321256 0.000000 5 C 2.488976 2.903454 2.437770 1.474611 0.000000 6 H 3.534655 2.219080 1.073968 2.084734 3.421977 7 H 2.168034 1.084295 2.134452 3.271430 3.806901 8 H 2.173926 1.083843 2.126923 3.081956 3.466808 9 H 1.084235 2.168026 3.426279 3.810050 3.277505 10 H 1.087926 2.178122 3.113596 3.446500 3.060817 11 H 3.964761 3.473786 2.085767 1.073216 2.192720 12 H 3.471984 3.970959 3.375624 2.193065 1.073536 13 C 1.517538 2.578057 2.849475 2.437491 1.321172 14 H 2.218930 3.535885 3.922642 3.422714 2.086177 15 C 4.567313 4.606597 4.515173 4.113284 3.697933 16 H 5.166545 5.395272 5.199513 4.561601 3.938639 17 C 4.807242 4.405729 4.100970 3.888512 3.965166 18 H 5.587957 5.043969 4.451490 4.143141 4.431736 19 C 3.784548 4.025849 4.434899 4.327004 3.771084 20 C 4.265524 3.610772 3.666451 3.945431 4.211822 21 O 3.613037 3.381367 3.927487 4.219245 4.089400 22 O 3.868603 4.500573 5.131207 4.989430 4.149909 23 O 4.738944 3.731597 3.742221 4.313364 4.903532 6 7 8 9 10 6 H 0.000000 7 H 2.464421 0.000000 8 H 2.627559 1.737387 0.000000 9 H 4.328879 2.693145 2.318228 0.000000 10 H 3.976897 2.323278 2.995370 1.745506 0.000000 11 H 2.418710 4.159573 4.004628 4.880132 4.445263 12 H 4.268063 4.876158 4.473659 4.169981 3.977550 13 C 3.922889 3.426809 3.120304 2.136708 2.118138 14 H 4.996283 4.329215 3.979055 2.463831 2.622286 15 C 5.178573 5.663675 4.157703 4.519317 5.614307 16 H 5.910791 6.474187 5.076098 5.160330 6.149936 17 C 4.521272 5.396541 3.856773 4.886494 5.865519 18 H 4.695555 5.994504 4.570221 5.796133 6.605510 19 C 5.201913 5.013183 3.468792 3.431456 4.834178 20 C 3.995444 4.469162 2.797752 4.212245 5.323096 21 O 4.510312 4.248114 2.543360 3.256613 4.677827 22 O 6.004002 5.422910 4.053405 3.298934 4.802018 23 O 3.762336 4.375871 2.844425 4.743695 5.715748 11 12 13 14 15 11 H 0.000000 12 H 2.482181 0.000000 13 C 3.374730 2.086033 0.000000 14 H 4.268923 2.421302 1.073905 0.000000 15 C 4.535902 3.782735 3.897459 4.133281 0.000000 16 H 4.862716 3.730822 4.230351 4.275851 1.064563 17 C 4.177213 4.196900 4.369702 4.877684 1.315686 18 H 4.162188 4.537239 5.076629 5.641169 2.151917 19 C 5.041559 4.136315 3.457274 3.598613 1.496325 20 C 4.467196 4.775683 4.323706 4.955503 2.288165 21 O 4.978276 4.714865 3.783977 4.221635 2.307291 22 O 5.787677 4.461593 3.525760 3.335174 2.442127 23 O 4.762996 5.569513 5.057144 5.815871 3.443905 16 17 18 19 20 16 H 0.000000 17 C 2.151501 0.000000 18 H 2.657592 1.064564 0.000000 19 C 2.250107 2.290290 3.336925 0.000000 20 C 3.334746 1.495150 2.249353 2.282715 0.000000 21 O 3.315788 2.308341 3.317025 1.391215 1.392570 22 O 2.835753 3.444949 4.468259 1.186310 3.412516 23 O 4.467510 2.443252 2.838663 3.410764 1.186313 21 22 23 21 O 0.000000 22 O 2.269640 0.000000 23 O 2.267746 4.482383 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): 1.0746894 0.6896814 0.5832337 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.0116690471 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.32D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000078 -0.000081 -0.000140 Rot= 1.000000 0.000028 0.000102 -0.000023 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650121388 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 9.51D-03 2.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.57D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.84D-09 1.77D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-11 8.38D-07. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.70D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.85D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106677 -0.000117741 -0.000616677 2 6 -0.000217828 -0.000184892 -0.000231283 3 6 0.000428083 -0.000038100 -0.000523777 4 6 0.000162486 -0.000025639 -0.000304868 5 6 -0.000776027 0.000154076 0.000131154 6 1 0.000085490 -0.000060624 -0.000070278 7 1 -0.000167252 -0.000062621 0.000112447 8 1 0.000175699 -0.000155167 0.000063914 9 1 0.000507144 0.000115420 -0.000000852 10 1 -0.000111911 0.000176383 0.000334702 11 1 0.000038259 -0.000018840 -0.000053486 12 1 -0.000172245 0.000082675 -0.000054935 13 6 -0.000492960 -0.000007259 -0.000131683 14 1 -0.000101858 0.000069263 -0.000000997 15 6 -0.000271010 -0.000059391 0.000163232 16 1 -0.000033768 -0.000007906 0.000011080 17 6 -0.000366951 -0.000060654 0.000255074 18 1 -0.000050339 -0.000013060 0.000022692 19 6 0.000039557 0.000007600 0.000083701 20 6 -0.000110954 0.000022251 0.000234956 21 8 0.000100684 0.000077735 0.000187086 22 8 0.000290414 0.000056619 0.000011227 23 8 -0.000061392 0.000049870 0.000377569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106677 RMS 0.000255874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 13 Maximum DWI gradient std dev = 0.140079953 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 17.10947 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533183 -0.781595 -1.844018 2 6 0 1.291111 0.752514 -1.772831 3 6 0 1.973721 1.419940 -0.592811 4 6 0 2.378181 0.741926 0.466922 5 6 0 2.210555 -0.721025 0.548109 6 1 0 2.083588 2.487364 -0.635111 7 1 0 1.639747 1.209468 -2.692096 8 1 0 0.227036 0.949354 -1.713823 9 1 0 0.673525 -1.255355 -2.304232 10 1 0 2.390069 -0.987571 -2.482171 11 1 0 2.837509 1.242199 1.297898 12 1 0 2.442236 -1.202959 1.479017 13 6 0 1.799779 -1.421891 -0.494084 14 1 0 1.688829 -2.488126 -0.431472 15 6 0 -1.261636 -0.666960 1.795290 16 1 0 -1.089019 -1.345168 2.597507 17 6 0 -1.281776 0.648464 1.811921 18 1 0 -1.128456 1.311893 2.630253 19 6 0 -1.520129 -1.138180 0.398794 20 6 0 -1.550974 1.144266 0.427315 21 8 0 -1.691846 0.009809 -0.368097 22 8 0 -1.590384 -2.234987 -0.047698 23 8 0 -1.639416 2.247060 -0.000801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554721 0.000000 3 C 2.570282 1.517848 0.000000 4 C 2.894060 2.489644 1.321486 0.000000 5 C 2.486920 2.898872 2.437523 1.474759 0.000000 6 H 3.528526 2.220841 1.073897 2.085141 3.421971 7 H 2.166777 1.084160 2.136079 3.277694 3.814650 8 H 2.172361 1.083735 2.128151 3.070196 3.441054 9 H 1.084093 2.166873 3.431716 3.817628 3.283873 10 H 1.088081 2.176871 3.088549 3.418839 3.047273 11 H 3.958364 3.472826 2.086266 1.073209 2.193058 12 H 3.470805 3.965284 3.375141 2.193403 1.073558 13 C 1.517687 2.573319 2.848860 2.437250 1.321407 14 H 2.220756 3.529755 3.921756 3.422800 2.086726 15 C 4.590067 4.611172 4.530531 4.122837 3.689783 16 H 5.188516 5.400476 5.215777 4.573492 3.934054 17 C 4.830626 4.413731 4.120216 3.900390 3.958421 18 H 5.611249 5.055132 4.474743 4.159491 4.429117 19 C 3.805269 4.024146 4.442325 4.328540 3.756903 20 C 4.287181 3.615461 3.679692 3.949899 4.200358 21 O 3.633934 3.379781 3.933873 4.218812 4.074591 22 O 3.885329 4.494914 5.134051 4.987619 4.134514 23 O 4.757687 3.736542 3.753580 4.315701 4.892148 6 7 8 9 10 6 H 0.000000 7 H 2.461951 0.000000 8 H 2.641189 1.737938 0.000000 9 H 4.333843 2.675701 2.325656 0.000000 10 H 3.947245 2.331101 3.003456 1.746395 0.000000 11 H 2.419784 4.166025 3.996348 4.888349 4.411463 12 H 4.268097 4.884872 4.442273 4.176609 3.967383 13 C 3.922080 3.432334 3.095817 2.138415 2.118860 14 H 4.995279 4.334170 3.949371 2.461259 2.636052 15 C 5.200686 5.663536 4.140349 4.571339 5.633331 16 H 5.933258 6.477054 5.058103 5.209768 6.167258 17 C 4.549197 5.397795 3.846807 4.938668 5.882031 18 H 4.728802 6.000070 4.565063 5.846969 6.618493 19 C 5.215392 5.004985 3.445800 3.483131 4.859249 20 C 4.017798 4.462698 2.789944 4.262385 5.342440 21 O 4.523658 4.235524 2.525042 3.308208 4.703840 22 O 6.011965 5.412102 4.027284 3.343188 4.829774 23 O 3.784290 4.367216 2.846424 4.787735 5.732084 11 12 13 14 15 11 H 0.000000 12 H 2.483514 0.000000 13 C 3.374235 2.086579 0.000000 14 H 4.269135 2.422653 1.073820 0.000000 15 C 4.549206 3.755794 3.896590 4.120723 0.000000 16 H 4.878634 3.706886 4.231900 4.265854 1.064573 17 C 4.193477 4.172153 4.370355 4.867803 1.315683 18 H 4.184365 4.516599 5.080316 5.634838 2.151920 19 C 5.046147 4.107482 3.449567 3.578981 1.496351 20 C 4.475075 4.749871 4.319917 4.942480 2.288146 21 O 4.980903 4.687566 3.775855 4.203886 2.307237 22 O 5.788582 4.433730 3.514767 3.311283 2.442004 23 O 4.768567 5.545483 5.052978 5.803851 3.443861 16 17 18 19 20 16 H 0.000000 17 C 2.151480 0.000000 18 H 2.657555 1.064572 0.000000 19 C 2.250120 2.290379 3.337016 0.000000 20 C 3.334730 1.495133 2.249346 2.282833 0.000000 21 O 3.315746 2.308358 3.317067 1.391219 1.392666 22 O 2.835534 3.444954 4.468238 1.186286 3.412703 23 O 4.467465 2.443231 2.838673 3.410830 1.186280 21 22 23 21 O 0.000000 22 O 2.269815 0.000000 23 O 2.267807 4.482561 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): 1.0761991 0.6883747 0.5822142 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.8972166937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.37D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000138 -0.000087 -0.000159 Rot= 1.000000 0.000031 0.000110 -0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650317390 A.U. after 11 cycles NFock= 11 Conv=0.82D-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= 1.14D-01 7.57D-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= 9.35D-03 2.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.82D-09 1.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-11 7.82D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.65D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.87D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144488 -0.000120625 -0.000597100 2 6 -0.000121667 -0.000203933 -0.000261244 3 6 0.000425124 -0.000048223 -0.000513896 4 6 0.000132433 -0.000022329 -0.000298778 5 6 -0.000762387 0.000152837 0.000108898 6 1 0.000082490 -0.000059873 -0.000068761 7 1 -0.000140444 -0.000057407 0.000094377 8 1 0.000165041 -0.000144460 0.000049722 9 1 0.000490760 0.000112951 0.000013207 10 1 -0.000115564 0.000162536 0.000317911 11 1 0.000032957 -0.000016568 -0.000048174 12 1 -0.000170767 0.000084888 -0.000063207 13 6 -0.000429620 -0.000003906 -0.000154917 14 1 -0.000094383 0.000067403 -0.000006937 15 6 -0.000265649 -0.000058392 0.000167119 16 1 -0.000031895 -0.000008095 0.000011389 17 6 -0.000356414 -0.000060627 0.000259016 18 1 -0.000047562 -0.000012598 0.000023484 19 6 0.000013883 0.000011672 0.000093223 20 6 -0.000132502 0.000023935 0.000245365 21 8 0.000049192 0.000083031 0.000203281 22 8 0.000244262 0.000061611 0.000024072 23 8 -0.000111776 0.000056170 0.000401948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144488 RMS 0.000253039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000528 at pt 13 Maximum DWI gradient std dev = 0.135767187 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 17.38992 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554278 -0.780842 -1.850592 2 6 0 1.291114 0.748114 -1.775693 3 6 0 1.981652 1.418804 -0.601939 4 6 0 2.380057 0.742064 0.461181 5 6 0 2.196642 -0.718757 0.548990 6 1 0 2.101216 2.484872 -0.649894 7 1 0 1.621397 1.210782 -2.698712 8 1 0 0.225219 0.929004 -1.701695 9 1 0 0.713563 -1.262635 -2.336403 10 1 0 2.431503 -0.971339 -2.465718 11 1 0 2.844578 1.241475 1.289775 12 1 0 2.411197 -1.197551 1.485627 13 6 0 1.792760 -1.421082 -0.495212 14 1 0 1.670039 -2.485743 -0.429384 15 6 0 -1.266447 -0.667993 1.798400 16 1 0 -1.095719 -1.347018 2.600345 17 6 0 -1.288170 0.647380 1.816674 18 1 0 -1.138270 1.309921 2.636368 19 6 0 -1.520054 -1.137808 0.400514 20 6 0 -1.553546 1.144677 0.431867 21 8 0 -1.691446 0.010973 -0.365290 22 8 0 -1.587386 -2.234225 -0.047321 23 8 0 -1.641255 2.247901 0.004804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553245 0.000000 3 C 2.565195 1.518014 0.000000 4 C 2.888849 2.487859 1.321714 0.000000 5 C 2.484850 2.894105 2.437217 1.474907 0.000000 6 H 3.522174 2.222615 1.073824 2.085575 3.421940 7 H 2.165728 1.084026 2.137642 3.283319 3.821203 8 H 2.170747 1.083665 2.129419 3.058808 3.415730 9 H 1.083946 2.165888 3.436063 3.823938 3.289502 10 H 1.088207 2.175579 3.064119 3.391922 3.034374 11 H 3.951777 3.471851 2.086784 1.073200 2.193420 12 H 3.469628 3.959345 3.374575 2.193756 1.073576 13 C 1.517839 2.568402 2.848161 2.436966 1.321643 14 H 2.222593 3.523345 3.920761 3.422860 2.087287 15 C 4.613498 4.617425 4.546041 4.131998 3.681927 16 H 5.210938 5.407056 5.232075 4.584900 3.929683 17 C 4.854706 4.423568 4.139628 3.911805 3.951870 18 H 5.635062 5.067921 4.498044 4.175228 4.426548 19 C 3.827064 4.024332 4.450070 4.329950 3.743192 20 C 4.309966 3.622523 3.693443 3.954262 4.189274 21 O 3.656202 3.380573 3.940766 4.218375 4.060252 22 O 3.903096 4.490811 5.137145 4.985728 4.119600 23 O 4.777783 3.744104 3.765766 4.318191 4.881255 6 7 8 9 10 6 H 0.000000 7 H 2.459916 0.000000 8 H 2.654501 1.738607 0.000000 9 H 4.337477 2.659553 2.333371 0.000000 10 H 3.918125 2.339275 3.010437 1.747253 0.000000 11 H 2.420938 4.171946 3.988430 4.894993 4.378459 12 H 4.268113 4.892090 4.411322 4.182597 3.957868 13 C 3.921167 3.436783 3.071757 2.140037 2.119707 14 H 4.994152 4.337800 3.920049 2.459179 2.649510 15 C 5.222629 5.665108 4.126273 4.622839 5.652394 16 H 5.955488 6.481131 5.043085 5.258527 6.184451 17 C 4.576929 5.401085 3.840388 4.990305 5.898738 18 H 4.761754 6.007385 4.563222 5.897100 6.631645 19 C 5.228840 4.998979 3.425927 3.534876 4.884446 20 C 4.040249 4.459278 2.786145 4.312570 5.362289 21 O 4.537121 4.226029 2.510451 3.360273 4.730269 22 O 6.019864 5.403169 4.003563 3.387957 4.857468 23 O 3.806688 4.362283 2.852254 4.832214 5.749291 11 12 13 14 15 11 H 0.000000 12 H 2.484960 0.000000 13 C 3.373678 2.087140 0.000000 14 H 4.269333 2.424051 1.073731 0.000000 15 C 4.561281 3.728716 3.896991 4.109767 0.000000 16 H 4.893243 3.682852 4.234532 4.257390 1.064584 17 C 4.208346 4.147130 4.372125 4.859243 1.315679 18 H 4.204887 4.495591 5.084890 5.629610 2.151921 19 C 5.049929 4.078698 3.443444 3.561229 1.496372 20 C 4.482060 4.723942 4.317447 4.930842 2.288145 21 O 4.982859 4.660269 3.769263 4.187753 2.307201 22 O 5.788836 4.406052 3.505309 3.289385 2.441879 23 O 4.773545 5.521444 5.050139 5.793149 3.443821 16 17 18 19 20 16 H 0.000000 17 C 2.151464 0.000000 18 H 2.657524 1.064580 0.000000 19 C 2.250130 2.290453 3.337092 0.000000 20 C 3.334733 1.495132 2.249352 2.282946 0.000000 21 O 3.315723 2.308379 3.317111 1.391233 1.392754 22 O 2.835315 3.444947 4.468207 1.186264 3.412880 23 O 4.467425 2.443197 2.838649 3.410909 1.186246 21 22 23 21 O 0.000000 22 O 2.269988 0.000000 23 O 2.267893 4.482753 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): 1.0777901 0.6867657 0.5809697 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7277245720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.42D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000191 -0.000096 -0.000181 Rot= 1.000000 0.000034 0.000118 -0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650507411 A.U. after 11 cycles NFock= 11 Conv=0.88D-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= 1.14D-01 7.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 9.21D-03 2.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.80D-09 1.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-11 7.75D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.61D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.90D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001147587 -0.000126115 -0.000565368 2 6 -0.000020816 -0.000216650 -0.000291953 3 6 0.000407338 -0.000057432 -0.000490539 4 6 0.000090527 -0.000016071 -0.000284345 5 6 -0.000727268 0.000145621 0.000080767 6 1 0.000076702 -0.000057365 -0.000064980 7 1 -0.000110886 -0.000051089 0.000073840 8 1 0.000151199 -0.000130241 0.000034055 9 1 0.000462582 0.000107519 0.000026647 10 1 -0.000117122 0.000144378 0.000293597 11 1 0.000025556 -0.000013131 -0.000041048 12 1 -0.000164337 0.000084870 -0.000071407 13 6 -0.000350245 -0.000002156 -0.000174847 14 1 -0.000083197 0.000062848 -0.000012819 15 6 -0.000262090 -0.000055909 0.000170023 16 1 -0.000030573 -0.000007998 0.000011547 17 6 -0.000345475 -0.000058698 0.000260368 18 1 -0.000045007 -0.000012111 0.000023725 19 6 -0.000009363 0.000016234 0.000101114 20 6 -0.000148353 0.000025893 0.000251560 21 8 0.000011633 0.000088388 0.000214433 22 8 0.000196864 0.000067034 0.000036363 23 8 -0.000155255 0.000062180 0.000419266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147587 RMS 0.000245621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 13 Maximum DWI gradient std dev = 0.131828311 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28043 NET REACTION COORDINATE UP TO THIS POINT = 17.67034 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576010 -0.780360 -1.857205 2 6 0 1.292861 0.743458 -1.779611 3 6 0 1.989451 1.417550 -0.611174 4 6 0 2.381197 0.742234 0.455592 5 6 0 2.182904 -0.716409 0.549461 6 1 0 2.118178 2.482217 -0.664571 7 1 0 1.606810 1.211133 -2.705646 8 1 0 0.225486 0.909077 -1.692647 9 1 0 0.754199 -1.269616 -2.366979 10 1 0 2.471943 -0.956137 -2.449496 11 1 0 2.849802 1.240851 1.282350 12 1 0 2.380244 -1.191906 1.491562 13 6 0 1.786915 -1.420339 -0.496972 14 1 0 1.653061 -2.483391 -0.428355 15 6 0 -1.271467 -0.669025 1.801715 16 1 0 -1.102559 -1.348919 2.603324 17 6 0 -1.294705 0.646292 1.821681 18 1 0 -1.148099 1.307900 2.642734 19 6 0 -1.520390 -1.137338 0.402465 20 6 0 -1.556498 1.145168 0.436743 21 8 0 -1.691456 0.012276 -0.362203 22 8 0 -1.584902 -2.233335 -0.046757 23 8 0 -1.643756 2.248867 0.010913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551843 0.000000 3 C 2.560144 1.518184 0.000000 4 C 2.883687 2.486083 1.321933 0.000000 5 C 2.482832 2.889284 2.436858 1.475049 0.000000 6 H 3.515784 2.224353 1.073750 2.086022 3.421882 7 H 2.164913 1.083894 2.139121 3.288308 3.826621 8 H 2.169146 1.083643 2.130658 3.047927 3.391274 9 H 1.083796 2.165092 3.439412 3.829042 3.294368 10 H 1.088302 2.174305 3.040824 3.366338 3.022376 11 H 3.945205 3.470888 2.087309 1.073191 2.193797 12 H 3.468487 3.953303 3.373941 2.194113 1.073589 13 C 1.517988 2.563449 2.847397 2.436651 1.321872 14 H 2.224379 3.516844 3.919683 3.422893 2.087842 15 C 4.637695 4.625665 4.561733 4.140730 3.674651 16 H 5.233958 5.415366 5.248512 4.595893 3.925900 17 C 4.879604 4.435565 4.159243 3.922710 3.945790 18 H 5.659599 5.082717 4.521522 4.190405 4.424387 19 C 3.849836 4.026565 4.458015 4.331050 3.730037 20 C 4.333874 3.632139 3.707570 3.958301 4.178672 21 O 3.679625 3.383758 3.947893 4.217598 4.046330 22 O 3.921762 4.488384 5.140381 4.983603 4.105229 23 O 4.799268 3.754457 3.778660 4.320640 4.870957 6 7 8 9 10 6 H 0.000000 7 H 2.458280 0.000000 8 H 2.667207 1.739385 0.000000 9 H 4.339918 2.644949 2.341146 0.000000 10 H 3.890165 2.347579 3.016357 1.748063 0.000000 11 H 2.422140 4.177323 3.980919 4.900162 4.346976 12 H 4.268111 4.897893 4.381358 4.187887 3.949168 13 C 3.920174 3.440251 3.048586 2.141529 2.120636 14 H 4.992935 4.340242 3.891689 2.457532 2.662345 15 C 5.244291 5.668843 4.116047 4.673547 5.671714 16 H 5.977449 6.486888 5.031662 5.306387 6.201801 17 C 4.604329 5.406896 3.838038 5.041188 5.915941 18 H 4.794357 6.016981 4.565230 5.946390 6.645402 19 C 5.242035 4.995503 3.409603 3.586234 4.909709 20 C 4.062492 4.459313 2.786666 4.362494 5.382768 21 O 4.550314 4.219899 2.499800 3.412272 4.756943 22 O 6.027514 5.396395 3.982614 3.432721 4.884913 23 O 3.829214 4.361509 2.862030 4.876913 5.767550 11 12 13 14 15 11 H 0.000000 12 H 2.486476 0.000000 13 C 3.373076 2.087698 0.000000 14 H 4.269505 2.425450 1.073641 0.000000 15 C 4.571894 3.701971 3.898991 4.100976 0.000000 16 H 4.906429 3.659315 4.238631 4.251064 1.064595 17 C 4.221530 4.122281 4.375327 4.852515 1.315673 18 H 4.223547 4.474755 5.090712 5.626009 2.151921 19 C 5.052579 4.050192 3.439090 3.545830 1.496389 20 C 4.487726 4.698137 4.316486 4.920986 2.288162 21 O 4.983671 4.633060 3.764255 4.173551 2.307186 22 O 5.788185 4.378741 3.497543 3.269946 2.441753 23 O 4.777521 5.497619 5.048814 5.784136 3.443786 16 17 18 19 20 16 H 0.000000 17 C 2.151454 0.000000 18 H 2.657502 1.064588 0.000000 19 C 2.250139 2.290511 3.337154 0.000000 20 C 3.334757 1.495148 2.249371 2.283049 0.000000 21 O 3.315721 2.308406 3.317157 1.391256 1.392829 22 O 2.835096 3.444927 4.468166 1.186242 3.413042 23 O 4.467388 2.443147 2.838587 3.411000 1.186211 21 22 23 21 O 0.000000 22 O 2.270160 0.000000 23 O 2.268002 4.482959 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): 1.0794379 0.6848495 0.5794923 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4973732120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.47D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000237 -0.000108 -0.000209 Rot= 1.000000 0.000038 0.000126 -0.000022 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650687583 A.U. after 11 cycles NFock= 11 Conv=0.97D-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= 1.14D-01 7.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 9.10D-03 2.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.77D-09 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-11 7.80D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.58D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.09D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116919 -0.000133055 -0.000523116 2 6 0.000076151 -0.000222974 -0.000319144 3 6 0.000375938 -0.000065278 -0.000455284 4 6 0.000040615 -0.000006751 -0.000263552 5 6 -0.000672580 0.000132247 0.000048471 6 1 0.000068560 -0.000052871 -0.000059248 7 1 -0.000080694 -0.000043867 0.000051929 8 1 0.000134436 -0.000113606 0.000018214 9 1 0.000424013 0.000099036 0.000037762 10 1 -0.000115198 0.000123285 0.000262906 11 1 0.000016662 -0.000008705 -0.000032887 12 1 -0.000153202 0.000082201 -0.000078413 13 6 -0.000260703 -0.000001926 -0.000188429 14 1 -0.000069179 0.000055471 -0.000017861 15 6 -0.000259696 -0.000052111 0.000171083 16 1 -0.000029752 -0.000007663 0.000011517 17 6 -0.000334214 -0.000055118 0.000258567 18 1 -0.000042732 -0.000011601 0.000023434 19 6 -0.000028679 0.000021156 0.000106415 20 6 -0.000157676 0.000028127 0.000253028 21 8 -0.000010281 0.000093752 0.000219570 22 8 0.000150575 0.000072584 0.000046708 23 8 -0.000189284 0.000067668 0.000428333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116919 RMS 0.000234118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000439 at pt 11 Maximum DWI gradient std dev = 0.127736484 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28040 NET REACTION COORDINATE UP TO THIS POINT = 17.95074 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598218 -0.780273 -1.863882 2 6 0 1.296412 0.738564 -1.784700 3 6 0 1.996966 1.416189 -0.620465 4 6 0 2.381413 0.742479 0.450215 5 6 0 2.169514 -0.714027 0.549465 6 1 0 2.134107 2.479464 -0.678973 7 1 0 1.596346 1.210522 -2.713058 8 1 0 0.227800 0.889833 -1.687034 9 1 0 0.794929 -1.276421 -2.395723 10 1 0 2.511104 -0.942352 -2.433895 11 1 0 2.852756 1.240467 1.275782 12 1 0 2.349801 -1.186140 1.496679 13 6 0 1.782447 -1.419732 -0.499381 14 1 0 1.638412 -2.481211 -0.428435 15 6 0 -1.276824 -0.670047 1.805276 16 1 0 -1.109777 -1.350873 2.606499 17 6 0 -1.301503 0.645208 1.826993 18 1 0 -1.158172 1.305831 2.649430 19 6 0 -1.521104 -1.136743 0.404650 20 6 0 -1.559791 1.145760 0.441965 21 8 0 -1.691690 0.013757 -0.358850 22 8 0 -1.582920 -2.232282 -0.046011 23 8 0 -1.646887 2.249985 0.017561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550556 0.000000 3 C 2.555295 1.518352 0.000000 4 C 2.878752 2.484368 1.322135 0.000000 5 C 2.480930 2.884555 2.436459 1.475182 0.000000 6 H 3.509569 2.226004 1.073678 2.086467 3.421798 7 H 2.164340 1.083768 2.140500 3.292671 3.830988 8 H 2.167620 1.083676 2.131799 3.037695 3.368167 9 H 1.083647 2.164487 3.441887 3.833047 3.298470 10 H 1.088368 2.173111 3.019203 3.342689 3.011520 11 H 3.938877 3.469966 2.087824 1.073182 2.194175 12 H 3.467416 3.947349 3.373264 2.194461 1.073595 13 C 1.518127 2.558616 2.846600 2.436319 1.322089 14 H 2.226054 3.510466 3.918567 3.422902 2.088372 15 C 4.662697 4.636125 4.577586 4.148989 3.668275 16 H 5.257674 5.425691 5.265148 4.606527 3.923100 17 C 4.905399 4.449967 4.179038 3.933045 3.940502 18 H 5.685025 5.099832 4.545249 4.205065 4.423028 19 C 3.873433 4.030934 4.465998 4.331650 3.717570 20 C 4.358849 3.644413 3.721883 3.961792 4.168704 21 O 3.703931 3.389270 3.954926 4.216134 4.032816 22 O 3.941145 4.487708 5.143629 4.981102 4.091510 23 O 4.822137 3.767698 3.792091 4.322842 4.861400 6 7 8 9 10 6 H 0.000000 7 H 2.457010 0.000000 8 H 2.679014 1.740254 0.000000 9 H 4.341348 2.632082 2.348730 0.000000 10 H 3.864027 2.355755 3.021288 1.748804 0.000000 11 H 2.423353 4.182141 3.973867 4.904012 4.317770 12 H 4.268096 4.902404 4.352997 4.192442 3.941429 13 C 3.919139 3.442852 3.026803 2.142858 2.121598 14 H 4.991672 4.341678 3.864950 2.456258 2.674238 15 C 5.265488 5.675120 4.110152 4.723160 5.691495 16 H 5.999050 6.494731 5.024371 5.353099 6.219585 17 C 4.631174 5.415641 3.840182 5.091072 5.933927 18 H 4.826467 6.029322 4.571531 5.994681 6.660188 19 C 5.254689 4.994823 3.397178 3.636703 4.934960 20 C 4.084134 4.463134 2.791706 4.411819 5.403978 21 O 4.562774 4.217312 2.493196 3.463623 4.783663 22 O 6.034690 5.392010 3.964753 3.476921 4.911918 23 O 3.851458 4.365240 2.875780 4.921579 5.787015 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 C 3.372452 2.088232 0.000000 14 H 4.269647 2.426798 1.073554 0.000000 15 C 4.580814 3.676139 3.902898 4.094921 0.000000 16 H 4.918081 3.636966 4.244549 4.247474 1.064607 17 C 4.232734 4.098166 4.380267 4.848150 1.315666 18 H 4.240133 4.454732 5.098132 5.624573 2.151922 19 C 5.053776 4.022297 3.436685 3.533294 1.496406 20 C 4.491636 4.672804 4.317226 4.913352 2.288196 21 O 4.982853 4.606125 3.760886 4.161645 2.307193 22 O 5.786393 4.352080 3.491629 3.253489 2.441626 23 O 4.780066 5.474328 5.049196 5.777225 3.443757 16 17 18 19 20 16 H 0.000000 17 C 2.151448 0.000000 18 H 2.657492 1.064598 0.000000 19 C 2.250151 2.290554 3.337203 0.000000 20 C 3.334801 1.495181 2.249405 2.283136 0.000000 21 O 3.315740 2.308438 3.317204 1.391288 1.392887 22 O 2.834882 3.444894 4.468116 1.186222 3.413184 23 O 4.467356 2.443081 2.838487 3.411098 1.186178 21 22 23 21 O 0.000000 22 O 2.270328 0.000000 23 O 2.268129 4.483175 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): 1.0811150 0.6826296 0.5777798 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2016237938 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.51D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000275 -0.000124 -0.000240 Rot= 1.000000 0.000042 0.000133 -0.000022 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.650855068 A.U. after 12 cycles NFock= 12 Conv=0.38D-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= 1.14D-01 7.65D-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= 9.02D-03 2.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.75D-09 1.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-11 7.87D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.54D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.19D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001056812 -0.000139505 -0.000472751 2 6 0.000160390 -0.000223625 -0.000338453 3 6 0.000332850 -0.000071494 -0.000410980 4 6 -0.000012306 0.000005087 -0.000239112 5 6 -0.000602324 0.000113198 0.000014144 6 1 0.000058678 -0.000046346 -0.000052159 7 1 -0.000052172 -0.000036143 0.000030228 8 1 0.000115615 -0.000096042 0.000003539 9 1 0.000377442 0.000087727 0.000045040 10 1 -0.000108658 0.000101034 0.000227625 11 1 0.000007010 -0.000003741 -0.000024806 12 1 -0.000138128 0.000076640 -0.000082930 13 6 -0.000167969 -0.000002816 -0.000193364 14 1 -0.000053576 0.000045539 -0.000021339 15 6 -0.000257699 -0.000047291 0.000169569 16 1 -0.000029339 -0.000007124 0.000011228 17 6 -0.000322648 -0.000050239 0.000253240 18 1 -0.000040758 -0.000011095 0.000022615 19 6 -0.000042940 0.000026196 0.000108417 20 6 -0.000160138 0.000030602 0.000249590 21 8 -0.000016699 0.000099034 0.000218376 22 8 0.000108095 0.000077969 0.000053836 23 8 -0.000211535 0.000072437 0.000428447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056812 RMS 0.000219357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000224 at pt 19 Maximum DWI gradient std dev = 0.122759779 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 18.23111 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620704 -0.780695 -1.870628 2 6 0 1.301728 0.733444 -1.791009 3 6 0 2.003994 1.414738 -0.629740 4 6 0 2.380543 0.742841 0.445100 5 6 0 2.156693 -0.711677 0.548958 6 1 0 2.148558 2.476693 -0.692909 7 1 0 1.590183 1.208961 -2.721049 8 1 0 0.232020 0.871475 -1.685080 9 1 0 0.835219 -1.283190 -2.422439 10 1 0 2.548716 -0.930304 -2.419298 11 1 0 2.853078 1.240473 1.270192 12 1 0 2.320395 -1.180399 1.500854 13 6 0 1.779545 -1.419344 -0.502427 14 1 0 1.626608 -2.479368 -0.429616 15 6 0 -1.282634 -0.671048 1.809100 16 1 0 -1.117597 -1.352879 2.609902 17 6 0 -1.308674 0.644142 1.832643 18 1 0 -1.168707 1.303715 2.656513 19 6 0 -1.522151 -1.135994 0.407052 20 6 0 -1.563365 1.146481 0.447541 21 8 0 -1.691941 0.015457 -0.355261 22 8 0 -1.581419 -2.231034 -0.045111 23 8 0 -1.650576 2.251285 0.024759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549419 0.000000 3 C 2.550812 1.518514 0.000000 4 C 2.874215 2.482764 1.322315 0.000000 5 C 2.479203 2.880067 2.436039 1.475302 0.000000 6 H 3.503744 2.227524 1.073609 2.086894 3.421696 7 H 2.163995 1.083650 2.141765 3.296428 3.834414 8 H 2.166226 1.083766 2.132784 3.028261 3.346889 9 H 1.083505 2.164058 3.443635 3.836093 3.301836 10 H 1.088407 2.172046 2.999744 3.321517 3.002004 11 H 3.933016 3.469109 2.088313 1.073174 2.194543 12 H 3.466443 3.941680 3.372577 2.194786 1.073594 13 C 1.518249 2.554065 2.845806 2.435991 1.322288 14 H 2.227565 3.504440 3.917466 3.422890 2.088859 15 C 4.688475 4.648904 4.593514 4.156734 3.663138 16 H 5.282125 5.438188 5.281981 4.616860 3.921685 17 C 4.932102 4.466880 4.198918 3.942757 3.936351 18 H 5.711443 5.119444 4.569225 4.219254 4.422881 19 C 3.897641 4.037395 4.473799 4.331569 3.705952 20 C 4.384770 3.659298 3.736114 3.964510 4.159552 21 O 3.728782 3.396900 3.961473 4.213644 4.019742 22 O 3.961009 4.488744 5.146711 4.978090 4.078584 23 O 4.846305 3.783775 3.805793 4.324583 4.852755 6 7 8 9 10 6 H 0.000000 7 H 2.456069 0.000000 8 H 2.689655 1.741189 0.000000 9 H 4.341987 2.621060 2.355872 0.000000 10 H 3.840335 2.363534 3.025321 1.749460 0.000000 11 H 2.424531 4.186394 3.967333 4.906746 4.291532 12 H 4.268072 4.905784 4.326855 4.196254 3.934752 13 C 3.918106 3.444725 3.006885 2.144000 2.122541 14 H 4.990420 4.342323 3.840471 2.455297 2.684906 15 C 5.285962 5.684168 4.108874 4.771367 5.711901 16 H 6.020129 6.504932 5.021562 5.398408 6.238051 17 C 4.657156 5.427568 3.847049 5.139709 5.952927 18 H 4.857854 6.044719 4.582389 6.041817 6.676371 19 C 5.266453 4.997045 3.388814 3.685767 4.960093 20 C 4.104688 4.470876 2.801268 4.460190 5.425958 21 O 4.573962 4.218264 2.490545 3.513723 4.810186 22 O 6.041115 5.390109 3.950142 3.519977 4.938288 23 O 3.872890 4.373605 2.893370 4.965932 5.807752 11 12 13 14 15 11 H 0.000000 12 H 2.489493 0.000000 13 C 3.371836 2.088720 0.000000 14 H 4.269753 2.428040 1.073472 0.000000 15 C 4.587859 3.651886 3.908970 4.092134 0.000000 16 H 4.928140 3.616564 4.252581 4.247153 1.064620 17 C 4.241714 4.075435 4.387211 4.846649 1.315658 18 H 4.254485 4.436237 5.107459 5.625806 2.151923 19 C 5.053241 3.995440 3.436370 3.524110 1.496424 20 C 4.493390 4.648379 4.319832 4.908372 2.288245 21 O 4.979956 4.579746 3.759193 4.152403 2.307223 22 O 5.783265 4.326430 3.487701 3.240517 2.441501 23 O 4.780769 5.451966 5.051453 5.772822 3.443732 16 17 18 19 20 16 H 0.000000 17 C 2.151449 0.000000 18 H 2.657495 1.064608 0.000000 19 C 2.250167 2.290582 3.337241 0.000000 20 C 3.334864 1.495232 2.249452 2.283207 0.000000 21 O 3.315781 2.308475 3.317252 1.391326 1.392924 22 O 2.834675 3.444849 4.468059 1.186202 3.413304 23 O 4.467330 2.443001 2.838347 3.411203 1.186146 21 22 23 21 O 0.000000 22 O 2.270491 0.000000 23 O 2.268272 4.483398 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): 1.0827932 0.6801259 0.5758414 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.8392356371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.55D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000304 -0.000142 -0.000274 Rot= 1.000000 0.000046 0.000140 -0.000024 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651008250 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.67D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.95D-03 2.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.73D-09 1.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-11 7.96D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-13 6.52D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.32D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000974627 -0.000143411 -0.000417645 2 6 0.000223920 -0.000219875 -0.000346491 3 6 0.000280750 -0.000075873 -0.000361633 4 6 -0.000062725 0.000018095 -0.000213816 5 6 -0.000522384 0.000089912 -0.000019601 6 1 0.000047770 -0.000038154 -0.000044527 7 1 -0.000027586 -0.000028604 0.000010827 8 1 0.000096493 -0.000079261 -0.000008800 9 1 0.000326470 0.000074366 0.000047756 10 1 -0.000097399 0.000079625 0.000190337 11 1 -0.000002663 0.000001018 -0.000018069 12 1 -0.000120379 0.000068333 -0.000083853 13 6 -0.000079151 -0.000004338 -0.000188786 14 1 -0.000037737 0.000033875 -0.000022795 15 6 -0.000255211 -0.000041848 0.000164946 16 1 -0.000029195 -0.000006437 0.000010621 17 6 -0.000310616 -0.000044503 0.000244292 18 1 -0.000039065 -0.000010659 0.000021258 19 6 -0.000051632 0.000031199 0.000106789 20 6 -0.000156019 0.000033433 0.000241459 21 8 -0.000010046 0.000103982 0.000211344 22 8 0.000072183 0.000082881 0.000056725 23 8 -0.000220406 0.000076243 0.000419662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974627 RMS 0.000202403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000279 at pt 11 Maximum DWI gradient std dev = 0.116420157 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 18.51146 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643247 -0.781708 -1.877424 2 6 0 1.308613 0.728089 -1.798485 3 6 0 2.010287 1.413211 -0.638913 4 6 0 2.378477 0.743352 0.440277 5 6 0 2.144682 -0.709431 0.547921 6 1 0 2.161048 2.473987 -0.706194 7 1 0 1.588180 1.206488 -2.729640 8 1 0 0.237863 0.854078 -1.686773 9 1 0 0.874585 -1.290072 -2.447008 10 1 0 2.584573 -0.920154 -2.406015 11 1 0 2.850544 1.241005 1.265619 12 1 0 2.292587 -1.174840 1.504010 13 6 0 1.778362 -1.419259 -0.506054 14 1 0 1.618092 -2.478026 -0.431820 15 6 0 -1.288985 -0.672015 1.813180 16 1 0 -1.126213 -1.354933 2.613535 17 6 0 -1.316304 0.643105 1.838633 18 1 0 -1.179889 1.301555 2.664009 19 6 0 -1.523467 -1.135062 0.409630 20 6 0 -1.567133 1.147359 0.453451 21 8 0 -1.692008 0.017417 -0.351484 22 8 0 -1.580350 -2.229556 -0.044106 23 8 0 -1.654699 2.252797 0.032484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548450 0.000000 3 C 2.546821 1.518665 0.000000 4 C 2.870211 2.481309 1.322470 0.000000 5 C 2.477693 2.875952 2.435621 1.475408 0.000000 6 H 3.498492 2.228879 1.073546 2.087287 3.421582 7 H 2.163845 1.083546 2.142906 3.299611 3.837036 8 H 2.165005 1.083909 2.133572 3.019740 3.327819 9 H 1.083375 2.163779 3.444818 3.838349 3.304527 10 H 1.088426 2.171145 2.982791 3.303196 2.993935 11 H 3.927805 3.468337 2.088763 1.073170 2.194887 12 H 3.465587 3.936472 3.371917 2.195078 1.073586 13 C 1.518349 2.549931 2.845053 2.435686 1.322463 14 H 2.228879 3.498961 3.916431 3.422867 2.089287 15 C 4.714931 4.663896 4.609352 4.163941 3.659556 16 H 5.307279 5.452823 5.298932 4.626954 3.922013 17 C 4.959648 4.486205 4.218709 3.951816 3.933664 18 H 5.738876 5.141533 4.593364 4.233030 4.424327 19 C 3.922187 4.045712 4.481134 4.330652 3.695349 20 C 4.411441 3.676536 3.749916 3.966262 4.151405 21 O 3.753800 3.406258 3.967095 4.209835 4.007172 22 O 3.981068 4.491283 5.149391 4.974447 4.066589 23 O 4.871593 3.802420 3.819398 4.325647 4.845180 6 7 8 9 10 6 H 0.000000 7 H 2.455415 0.000000 8 H 2.698941 1.742160 0.000000 9 H 4.342069 2.611879 2.362362 0.000000 10 H 3.819549 2.370683 3.028574 1.750023 0.000000 11 H 2.425633 4.190089 3.961367 4.908601 4.268752 12 H 4.268049 4.908228 4.303428 4.199352 3.929175 13 C 3.917125 3.446020 2.989197 2.144949 2.123425 14 H 4.989240 4.342409 3.818751 2.454592 2.694160 15 C 5.305403 5.695969 4.112164 4.817907 5.733029 16 H 6.040474 6.517540 5.023254 5.442104 6.257383 17 C 4.681907 5.442659 3.858552 5.186895 5.973077 18 H 4.888224 6.063225 4.597778 6.087684 6.694200 19 C 5.276926 5.002022 3.384356 3.732970 4.984981 20 C 4.123597 4.482362 2.815063 4.507296 5.448653 21 O 4.583295 4.222457 2.491465 3.562042 4.836246 22 O 6.046466 5.390555 3.938662 3.561359 4.963843 23 O 3.892878 4.386383 2.914455 5.009699 5.829693 11 12 13 14 15 11 H 0.000000 12 H 2.490874 0.000000 13 C 3.371261 2.089145 0.000000 14 H 4.269828 2.429131 1.073399 0.000000 15 C 4.592947 3.629886 3.917376 4.093018 0.000000 16 H 4.936635 3.598843 4.262925 4.250498 1.064632 17 C 4.248346 4.054748 4.396346 4.848411 1.315649 18 H 4.266562 4.419979 5.118924 5.630105 2.151927 19 C 5.050780 3.970078 3.438215 3.518662 1.496444 20 C 4.492689 4.625334 4.324409 4.906402 2.288307 21 O 4.974632 4.554265 3.759175 4.146136 2.307274 22 O 5.778667 4.302177 3.485818 3.231422 2.441381 23 O 4.779284 5.430944 5.055683 5.771258 3.443711 16 17 18 19 20 16 H 0.000000 17 C 2.151456 0.000000 18 H 2.657510 1.064618 0.000000 19 C 2.250189 2.290598 3.337270 0.000000 20 C 3.334942 1.495298 2.249511 2.283259 0.000000 21 O 3.315842 2.308517 3.317299 1.391369 1.392940 22 O 2.834477 3.444794 4.467997 1.186183 3.413399 23 O 4.467308 2.442907 2.838174 3.411312 1.186117 21 22 23 21 O 0.000000 22 O 2.270647 0.000000 23 O 2.268424 4.483624 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): 1.0844499 0.6773799 0.5737022 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.4142770513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000321 -0.000164 -0.000306 Rot= 1.000000 0.000051 0.000145 -0.000026 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651146673 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.69D-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= 8.89D-03 2.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.72D-09 1.49D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-11 8.06D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-13 6.58D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.31D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879628 -0.000143500 -0.000361853 2 6 0.000261524 -0.000213273 -0.000341856 3 6 0.000222790 -0.000078269 -0.000311799 4 6 -0.000105670 0.000030337 -0.000189705 5 6 -0.000439335 0.000064557 -0.000050102 6 1 0.000036578 -0.000029137 -0.000037255 7 1 -0.000008682 -0.000022074 -0.000004171 8 1 0.000079295 -0.000064791 -0.000018046 9 1 0.000275588 0.000060384 0.000046422 10 1 -0.000082889 0.000060907 0.000154159 11 1 -0.000011669 0.000004729 -0.000013742 12 1 -0.000101572 0.000057978 -0.000080769 13 6 -0.000000299 -0.000006129 -0.000175475 14 1 -0.000023008 0.000021908 -0.000022164 15 6 -0.000251355 -0.000036234 0.000157072 16 1 -0.000029139 -0.000005618 0.000009611 17 6 -0.000297821 -0.000038412 0.000231959 18 1 -0.000037548 -0.000010333 0.000019389 19 6 -0.000054981 0.000035784 0.000101601 20 6 -0.000146272 0.000036388 0.000229301 21 8 0.000005488 0.000108436 0.000199668 22 8 0.000045001 0.000087238 0.000054887 23 8 -0.000215656 0.000079126 0.000402869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879628 RMS 0.000184392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 9 Maximum DWI gradient std dev = 0.108638542 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28034 NET REACTION COORDINATE UP TO THIS POINT = 18.79181 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665648 -0.783353 -1.884226 2 6 0 1.316711 0.722469 -1.806961 3 6 0 2.015574 1.411616 -0.647900 4 6 0 2.375177 0.744029 0.435740 5 6 0 2.133700 -0.707366 0.546370 6 1 0 2.171115 2.471417 -0.718696 7 1 0 1.589806 1.203165 -2.738752 8 1 0 0.244908 0.837529 -1.691809 9 1 0 0.912695 -1.297221 -2.469426 10 1 0 2.618584 -0.911848 -2.394214 11 1 0 2.845132 1.242159 1.261998 12 1 0 2.266870 -1.169608 1.506139 13 6 0 1.778980 -1.419551 -0.510169 14 1 0 1.613141 -2.477325 -0.434902 15 6 0 -1.295932 -0.672936 1.817475 16 1 0 -1.135763 -1.357034 2.617366 17 6 0 -1.324445 0.642109 1.844938 18 1 0 -1.191853 1.299349 2.671914 19 6 0 -1.524973 -1.133918 0.412322 20 6 0 -1.570991 1.148423 0.459655 21 8 0 -1.691713 0.019678 -0.347582 22 8 0 -1.579624 -2.227814 -0.043076 23 8 0 -1.659069 2.254550 0.040682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547651 0.000000 3 C 2.543391 1.518801 0.000000 4 C 2.866804 2.480025 1.322597 0.000000 5 C 2.476417 2.872293 2.435224 1.475499 0.000000 6 H 3.493921 2.230056 1.073491 2.087638 3.421469 7 H 2.163843 1.083459 2.143920 3.302273 3.839006 8 H 2.163974 1.084095 2.134146 3.012184 3.311145 9 H 1.083263 2.163617 3.445592 3.839993 3.306631 10 H 1.088433 2.170422 2.968454 3.287828 2.987299 11 H 3.923341 3.467659 2.089161 1.073170 2.195201 12 H 3.464856 3.931843 3.371313 2.195334 1.073573 13 C 1.518429 2.546294 2.844373 2.435421 1.322614 14 H 2.229986 3.494152 3.915506 3.422841 2.089649 15 C 4.741912 4.680769 4.624878 4.170614 3.657769 16 H 5.333042 5.469335 5.315854 4.636880 3.924345 17 C 4.987911 4.507608 4.238172 3.960231 3.932700 18 H 5.767267 5.165851 4.617505 4.246476 4.427657 19 C 3.946782 4.055436 4.487681 4.328788 3.685893 20 C 4.438622 3.695648 3.762897 3.966907 4.144419 21 O 3.778624 3.416770 3.971354 4.204506 3.995188 22 O 4.001011 4.494910 5.151379 4.970067 4.055611 23 O 4.897741 3.823131 3.832451 4.325839 4.838777 6 7 8 9 10 6 H 0.000000 7 H 2.454997 0.000000 8 H 2.706808 1.743138 0.000000 9 H 4.341810 2.604409 2.368077 0.000000 10 H 3.801851 2.377051 3.031177 1.750494 0.000000 11 H 2.426627 4.193252 3.955992 4.909816 4.249583 12 H 4.268034 4.909945 4.282966 4.201808 3.924652 13 C 3.916234 3.446884 2.973897 2.145717 2.124223 14 H 4.988178 4.342151 3.800019 2.454090 2.701951 15 C 5.323488 5.710205 4.119559 4.862642 5.754897 16 H 6.059850 6.532330 5.029050 5.484087 6.277678 17 C 4.705053 5.460573 3.874227 5.232546 5.994386 18 H 4.917268 6.084586 4.617320 6.132266 6.713753 19 C 5.285708 5.009299 3.383260 3.778011 5.009494 20 C 4.140312 4.497048 2.832480 4.552954 5.471912 21 O 4.590227 4.229267 2.495260 3.608239 4.861595 22 O 6.050394 5.392919 3.929830 3.600671 4.988443 23 O 3.910754 4.402937 2.938469 5.052692 5.852616 11 12 13 14 15 11 H 0.000000 12 H 2.492110 0.000000 13 C 3.370751 2.089499 0.000000 14 H 4.269875 2.430046 1.073337 0.000000 15 C 4.596146 3.610702 3.928160 4.097771 0.000000 16 H 4.943719 3.584391 4.275641 4.257683 1.064645 17 C 4.252676 4.036662 4.407745 4.853653 1.315640 18 H 4.276492 4.406534 5.132633 5.637692 2.151931 19 C 5.046337 3.946616 3.442191 3.517143 1.496468 20 C 4.489397 4.604082 4.330976 4.907645 2.288379 21 O 4.966706 4.530017 3.760787 4.143032 2.307342 22 O 5.772556 4.279647 3.485926 3.226380 2.441266 23 O 4.775393 5.411600 5.061881 5.772710 3.443694 16 17 18 19 20 16 H 0.000000 17 C 2.151469 0.000000 18 H 2.657535 1.064629 0.000000 19 C 2.250218 2.290605 3.337292 0.000000 20 C 3.335034 1.495376 2.249581 2.283295 0.000000 21 O 3.315921 2.308561 3.317345 1.391417 1.392936 22 O 2.834294 3.444731 4.467933 1.186163 3.413472 23 O 4.467290 2.442801 2.837971 3.411424 1.186092 21 22 23 21 O 0.000000 22 O 2.270795 0.000000 23 O 2.268582 4.483850 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): 1.0860739 0.6744540 0.5714040 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.9369938838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000325 -0.000189 -0.000335 Rot= 1.000000 0.000056 0.000148 -0.000031 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651270758 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.85D-03 2.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.71D-09 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-11 8.17D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-13 6.52D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780953 -0.000139769 -0.000309255 2 6 0.000272236 -0.000205307 -0.000325509 3 6 0.000162473 -0.000078566 -0.000265557 4 6 -0.000137994 0.000039846 -0.000167668 5 6 -0.000359250 0.000039654 -0.000075042 6 1 0.000025712 -0.000020497 -0.000031045 7 1 0.000003823 -0.000017161 -0.000013596 8 1 0.000065821 -0.000053514 -0.000023981 9 1 0.000229149 0.000047493 0.000042686 10 1 -0.000067806 0.000046062 0.000121998 11 1 -0.000019470 0.000006772 -0.000012193 12 1 -0.000083289 0.000046738 -0.000074259 13 6 0.000064799 -0.000008105 -0.000155631 14 1 -0.000010264 0.000011249 -0.000019841 15 6 -0.000245335 -0.000030887 0.000146140 16 1 -0.000028979 -0.000004707 0.000008165 17 6 -0.000283801 -0.000032446 0.000216787 18 1 -0.000036066 -0.000010167 0.000017045 19 6 -0.000053889 0.000039737 0.000093348 20 6 -0.000132339 0.000039298 0.000214140 21 8 0.000024831 0.000112128 0.000185009 22 8 0.000027468 0.000091008 0.000048456 23 8 -0.000198785 0.000081143 0.000379801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780953 RMS 0.000166341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 7 Maximum DWI gradient std dev = 0.100155375 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 19.07216 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687766 -0.785623 -1.890968 2 6 0 1.325537 0.716518 -1.816188 3 6 0 2.019586 1.409951 -0.656635 4 6 0 2.370676 0.744869 0.431452 5 6 0 2.123906 -0.705541 0.544356 6 1 0 2.178369 2.469023 -0.730362 7 1 0 1.594189 1.199067 -2.748229 8 1 0 0.252642 0.821524 -1.699623 9 1 0 0.949439 -1.304790 -2.489801 10 1 0 2.650802 -0.905117 -2.383894 11 1 0 2.837018 1.243986 1.259165 12 1 0 2.243589 -1.164802 1.507309 13 6 0 1.781406 -1.420277 -0.514648 14 1 0 1.611849 -2.477360 -0.438662 15 6 0 -1.303488 -0.673803 1.821920 16 1 0 -1.146317 -1.359183 2.621326 17 6 0 -1.333107 0.641162 1.851511 18 1 0 -1.204661 1.297093 2.680194 19 6 0 -1.526582 -1.132538 0.415046 20 6 0 -1.574827 1.149702 0.466100 21 8 0 -1.690935 0.022278 -0.343619 22 8 0 -1.579110 -2.225775 -0.042128 23 8 0 -1.663462 2.256572 0.049278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547007 0.000000 3 C 2.540517 1.518920 0.000000 4 C 2.863984 2.478912 1.322698 0.000000 5 C 2.475365 2.869113 2.434864 1.475578 0.000000 6 H 3.490046 2.231057 1.073444 2.087942 3.421363 7 H 2.163943 1.083387 2.144808 3.304482 3.840474 8 H 2.163126 1.084305 2.134517 3.005566 3.296816 9 H 1.083172 2.163537 3.446090 3.841190 3.308259 10 H 1.088436 2.169866 2.956585 3.275224 2.981962 11 H 3.919621 3.467073 2.089504 1.073173 2.195480 12 H 3.464246 3.927827 3.370784 2.195555 1.073557 13 C 1.518489 2.543171 2.843780 2.435201 1.322741 14 H 2.230903 3.490044 3.914709 3.422816 2.089944 15 C 4.769238 4.699000 4.639836 4.176783 3.657896 16 H 5.359271 5.487270 5.332548 4.646700 3.928792 17 C 5.016726 4.530572 4.257039 3.968039 3.933599 18 H 5.796495 5.191958 4.641436 4.259675 4.433024 19 C 3.971156 4.065956 4.493112 4.325916 3.677650 20 C 4.466068 3.715993 3.774661 3.966370 4.138680 21 O 3.802974 3.427759 3.973862 4.197566 3.983871 22 O 4.020538 4.499039 5.152352 4.964858 4.045664 23 O 4.924453 3.845237 3.844467 4.324995 4.833567 6 7 8 9 10 6 H 0.000000 7 H 2.454760 0.000000 8 H 2.713328 1.744094 0.000000 9 H 4.341378 2.598420 2.372998 0.000000 10 H 3.787107 2.382595 3.033264 1.750883 0.000000 11 H 2.427499 4.195932 3.951190 4.910597 4.233815 12 H 4.268034 4.911131 4.265417 4.203726 3.921061 13 C 3.915453 3.447448 2.960905 2.146331 2.124928 14 H 4.987258 4.341719 3.784191 2.453748 2.708376 15 C 5.339928 5.726293 4.130231 4.905585 5.777437 16 H 6.078035 6.548827 5.038171 5.524380 6.298929 17 C 4.726268 5.480687 3.893287 5.276717 6.016740 18 H 4.944715 6.108269 4.640334 6.175661 6.734932 19 C 5.292435 5.018158 3.384645 3.820797 5.033520 20 C 4.154349 4.514091 2.852665 4.597151 5.495515 21 O 4.594306 4.237809 2.501006 3.652230 4.886048 22 O 6.052557 5.396513 3.922835 3.637702 5.012002 23 O 3.925894 4.422291 2.964705 5.094848 5.876179 11 12 13 14 15 11 H 0.000000 12 H 2.493189 0.000000 13 C 3.370316 2.089783 0.000000 14 H 4.269902 2.430783 1.073288 0.000000 15 C 4.597651 3.594692 3.941236 4.106365 0.000000 16 H 4.949639 3.573553 4.290644 4.268644 1.064658 17 C 4.254905 4.021534 4.421361 4.862390 1.315632 18 H 4.284543 4.396250 5.148564 5.648582 2.151937 19 C 5.039981 3.925337 3.448175 3.519533 1.496496 20 C 4.483550 4.584904 4.339466 4.912135 2.288459 21 O 4.956192 4.507280 3.763957 4.143140 2.307424 22 O 5.764962 4.259042 3.487860 3.225330 2.441159 23 O 4.769012 5.394136 5.069946 5.777185 3.443681 16 17 18 19 20 16 H 0.000000 17 C 2.151485 0.000000 18 H 2.657568 1.064640 0.000000 19 C 2.250253 2.290606 3.337309 0.000000 20 C 3.335135 1.495461 2.249658 2.283320 0.000000 21 O 3.316013 2.308604 3.317388 1.391469 1.392914 22 O 2.834127 3.444665 4.467868 1.186143 3.413526 23 O 4.467276 2.442688 2.837748 3.411538 1.186069 21 22 23 21 O 0.000000 22 O 2.270935 0.000000 23 O 2.268743 4.484073 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): 1.0876682 0.6714242 0.5690004 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4227012738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000315 -0.000216 -0.000356 Rot= 1.000000 0.000061 0.000148 -0.000037 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651381425 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.81D-03 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.70D-09 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-11 8.30D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-13 6.48D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.55D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685640 -0.000133181 -0.000262405 2 6 0.000259704 -0.000197201 -0.000300201 3 6 0.000103130 -0.000076865 -0.000225474 4 6 -0.000159102 0.000045421 -0.000147624 5 6 -0.000286420 0.000017245 -0.000093208 6 1 0.000015604 -0.000013342 -0.000026210 7 1 0.000010434 -0.000013958 -0.000017809 8 1 0.000056572 -0.000045450 -0.000026889 9 1 0.000190000 0.000037046 0.000038489 10 1 -0.000054746 0.000035330 0.000095592 11 1 -0.000025721 0.000007020 -0.000012973 12 1 -0.000066697 0.000035839 -0.000065605 13 6 0.000115036 -0.000010224 -0.000131827 14 1 0.000000139 0.000003096 -0.000016453 15 6 -0.000236541 -0.000026152 0.000132658 16 1 -0.000028547 -0.000003732 0.000006297 17 6 -0.000268052 -0.000026993 0.000199510 18 1 -0.000034462 -0.000010179 0.000014310 19 6 -0.000049629 0.000042866 0.000082783 20 6 -0.000115854 0.000041889 0.000197157 21 8 0.000043538 0.000114847 0.000168997 22 8 0.000018850 0.000094245 0.000038204 23 8 -0.000172877 0.000082433 0.000352682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685640 RMS 0.000149020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000107 at pt 11 Maximum DWI gradient std dev = 0.092322036 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 19.35252 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709518 -0.788484 -1.897574 2 6 0 1.334560 0.710150 -1.825881 3 6 0 2.022082 1.408200 -0.665077 4 6 0 2.365047 0.745856 0.427359 5 6 0 2.115386 -0.703996 0.541960 6 1 0 2.182515 2.466815 -0.741221 7 1 0 1.600288 1.194259 -2.757883 8 1 0 0.260533 0.805637 -1.709517 9 1 0 0.984889 -1.312919 -2.508305 10 1 0 2.681375 -0.899560 -2.374918 11 1 0 2.826489 1.246492 1.256906 12 1 0 2.222927 -1.160472 1.507650 13 6 0 1.785594 -1.421472 -0.519354 14 1 0 1.614157 -2.478177 -0.442878 15 6 0 -1.311619 -0.674617 1.826429 16 1 0 -1.157862 -1.361392 2.625318 17 6 0 -1.342256 0.640265 1.858286 18 1 0 -1.218293 1.294768 2.688793 19 6 0 -1.528212 -1.130900 0.417711 20 6 0 -1.578534 1.151222 0.472728 21 8 0 -1.689618 0.025251 -0.339655 22 8 0 -1.578662 -2.223407 -0.041382 23 8 0 -1.667645 2.258893 0.058199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546492 0.000000 3 C 2.538142 1.519021 0.000000 4 C 2.861684 2.477957 1.322779 0.000000 5 C 2.474509 2.866386 2.434547 1.475647 0.000000 6 H 3.486811 2.231902 1.073407 2.088205 3.421272 7 H 2.164101 1.083329 2.145581 3.306311 3.841571 8 H 2.162440 1.084524 2.134710 2.999798 3.284603 9 H 1.083102 2.163512 3.446411 3.842072 3.309521 10 H 1.088440 2.169452 2.946860 3.264999 2.977712 11 H 3.916567 3.466567 2.089794 1.073179 2.195727 12 H 3.463743 3.924392 3.370335 2.195748 1.073542 13 C 1.518536 2.540523 2.843274 2.435024 1.322846 14 H 2.231657 3.486588 3.914039 3.422797 2.090181 15 C 4.796710 4.717966 4.653954 4.182464 3.659929 16 H 5.385782 5.506053 5.348774 4.656436 3.935314 17 C 5.045902 4.554482 4.275027 3.975272 3.936374 18 H 5.826387 5.219302 4.664905 4.272670 4.440424 19 C 3.995083 4.076595 4.497115 4.322010 3.670626 20 C 4.493560 3.736879 3.784848 3.964620 4.134208 21 O 3.826670 3.438547 3.974313 4.189020 3.973298 22 O 4.039378 4.503004 5.151982 4.958737 4.036693 23 O 4.951442 3.868021 3.854982 4.322980 4.829499 6 7 8 9 10 6 H 0.000000 7 H 2.454652 0.000000 8 H 2.718662 1.745005 0.000000 9 H 4.340885 2.593636 2.377191 0.000000 10 H 3.774959 2.387361 3.034952 1.751206 0.000000 11 H 2.428251 4.198193 3.946916 4.911098 4.220989 12 H 4.268052 4.911946 4.250498 4.205220 3.918238 13 C 3.914786 3.447811 2.949968 2.146820 2.125543 14 H 4.986480 4.341224 3.770955 2.453526 2.713625 15 C 5.354474 5.743502 4.143154 4.946847 5.800510 16 H 6.094823 6.566399 5.049619 5.563076 6.321028 17 C 4.745285 5.502226 3.914779 5.319553 6.039924 18 H 4.970331 6.133578 4.665973 6.218028 6.757489 19 C 5.296808 5.027750 3.387459 3.861395 5.056967 20 C 4.165327 4.532506 2.874681 4.640009 5.519205 21 O 4.595205 4.247104 2.507711 3.694148 4.909496 22 O 6.052637 5.400513 3.916685 3.672395 5.034468 23 O 3.937771 4.443326 2.992430 5.136216 5.899988 11 12 13 14 15 11 H 0.000000 12 H 2.494120 0.000000 13 C 3.369954 2.090007 0.000000 14 H 4.269915 2.431360 1.073250 0.000000 15 C 4.597712 3.581994 3.956415 4.118585 0.000000 16 H 4.954661 3.566410 4.307727 4.283121 1.064671 17 C 4.255303 4.009504 4.437046 4.874465 1.315625 18 H 4.291025 4.389224 5.166576 5.662619 2.151943 19 C 5.031865 3.906390 3.455985 3.525656 1.496527 20 C 4.475293 4.567942 4.349752 4.919771 2.288545 21 O 4.943244 4.486254 3.768607 4.146412 2.307513 22 O 5.755963 4.240449 3.491386 3.228033 2.441061 23 O 4.760157 5.378616 5.079716 5.784560 3.443671 16 17 18 19 20 16 H 0.000000 17 C 2.151504 0.000000 18 H 2.657605 1.064652 0.000000 19 C 2.250293 2.290603 3.337324 0.000000 20 C 3.335242 1.495552 2.249739 2.283340 0.000000 21 O 3.316113 2.308646 3.317426 1.391524 1.392881 22 O 2.833979 3.444597 4.467805 1.186121 3.413566 23 O 4.467263 2.442570 2.837513 3.411655 1.186048 21 22 23 21 O 0.000000 22 O 2.271066 0.000000 23 O 2.268904 4.484289 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): 1.0892464 0.6683704 0.5665505 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.8893419330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.63D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000293 -0.000246 -0.000368 Rot= 1.000000 0.000066 0.000147 -0.000045 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651479807 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.78D-03 2.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.70D-09 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-11 8.43D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-13 6.43D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.48D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597672 -0.000124905 -0.000222099 2 6 0.000230642 -0.000189733 -0.000269382 3 6 0.000047522 -0.000073532 -0.000192332 4 6 -0.000170558 0.000046955 -0.000129109 5 6 -0.000223009 -0.000001496 -0.000104644 6 1 0.000006498 -0.000008338 -0.000022688 7 1 0.000012534 -0.000012116 -0.000018331 8 1 0.000050861 -0.000039983 -0.000027384 9 1 0.000158841 0.000029580 0.000035141 10 1 -0.000045087 0.000028144 0.000075147 11 1 -0.000030328 0.000005784 -0.000015164 12 1 -0.000052366 0.000026142 -0.000056115 13 6 0.000151419 -0.000012297 -0.000106151 14 1 0.000008298 -0.000002069 -0.000012585 15 6 -0.000224623 -0.000022233 0.000117302 16 1 -0.000027722 -0.000002729 0.000004081 17 6 -0.000250161 -0.000022316 0.000180900 18 1 -0.000032605 -0.000010348 0.000011311 19 6 -0.000043475 0.000045058 0.000070731 20 6 -0.000098303 0.000043943 0.000179446 21 8 0.000058783 0.000116450 0.000152850 22 8 0.000017021 0.000096979 0.000025310 23 8 -0.000141853 0.000083060 0.000323765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597672 RMS 0.000132940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 7 Maximum DWI gradient std dev = 0.086326285 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 19.63290 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730851 -0.791889 -1.903957 2 6 0 1.343276 0.703271 -1.835765 3 6 0 2.022853 1.406343 -0.673206 4 6 0 2.358364 0.746973 0.423415 5 6 0 2.108174 -0.702749 0.539287 6 1 0 2.183334 2.464775 -0.751346 7 1 0 1.607084 1.188786 -2.767527 8 1 0 0.268098 0.789431 -1.720796 9 1 0 1.019195 -1.321727 -2.525097 10 1 0 2.710464 -0.894760 -2.367087 11 1 0 2.813859 1.249664 1.255012 12 1 0 2.204949 -1.156618 1.507327 13 6 0 1.791468 -1.423149 -0.524139 14 1 0 1.619932 -2.479785 -0.447322 15 6 0 -1.320239 -0.675385 1.830901 16 1 0 -1.170293 -1.363681 2.629222 17 6 0 -1.351799 0.639409 1.865188 18 1 0 -1.232632 1.292349 2.697640 19 6 0 -1.529788 -1.128989 0.420219 20 6 0 -1.582013 1.153003 0.479486 21 8 0 -1.687759 0.028626 -0.335742 22 8 0 -1.578143 -2.220682 -0.040969 23 8 0 -1.671408 2.261535 0.067380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546082 0.000000 3 C 2.536186 1.519105 0.000000 4 C 2.859813 2.477137 1.322843 0.000000 5 C 2.473815 2.864059 2.434274 1.475709 0.000000 6 H 3.484124 2.232613 1.073377 2.088431 3.421198 7 H 2.164289 1.083282 2.146247 3.307829 3.842397 8 H 2.161890 1.084734 2.134758 2.994771 3.274210 9 H 1.083050 2.163521 3.446621 3.842736 3.310508 10 H 1.088446 2.169150 2.938897 3.256710 2.974329 11 H 3.914068 3.466131 2.090039 1.073186 2.195944 12 H 3.463330 3.921471 3.369963 2.195920 1.073528 13 C 1.518572 2.538287 2.842848 2.434884 1.322933 14 H 2.232281 3.483699 3.913484 3.422781 2.090367 15 C 4.824094 4.737029 4.666948 4.187629 3.663745 16 H 5.412328 5.525073 5.364256 4.666033 3.943729 17 C 5.075214 4.578708 4.291843 3.981908 3.940915 18 H 5.856704 5.247293 4.687620 4.285416 4.449706 19 C 4.018358 4.086703 4.499416 4.317056 3.664781 20 C 4.520894 3.757655 3.793145 3.961639 4.130965 21 O 3.849602 3.448534 3.972484 4.178929 3.963545 22 O 4.057292 4.506161 5.149972 4.951638 4.028616 23 O 4.978447 3.890818 3.863598 4.319690 4.826481 6 7 8 9 10 6 H 0.000000 7 H 2.454628 0.000000 8 H 2.723002 1.745856 0.000000 9 H 4.340393 2.589799 2.380763 0.000000 10 H 3.764965 2.391436 3.036337 1.751474 0.000000 11 H 2.428895 4.200099 3.943114 4.911425 4.210563 12 H 4.268087 4.912508 4.237838 4.206390 3.916018 13 C 3.914222 3.448042 2.940774 2.147214 2.126078 14 H 4.985833 4.340729 3.759915 2.453392 2.717915 15 C 5.366901 5.761067 4.157289 4.986525 5.823899 16 H 6.110002 6.584361 5.062362 5.600234 6.343758 17 C 4.761867 5.524388 3.937748 5.361182 6.063647 18 H 4.993888 6.159770 4.693367 6.259481 6.781070 19 C 5.298583 5.037239 3.390675 3.899917 5.079732 20 C 4.172953 4.551343 2.897644 4.681677 5.542714 21 O 4.592702 4.256235 2.514473 3.734210 4.931873 22 O 6.050361 5.404097 3.910397 3.704751 5.055794 23 O 3.945967 4.464975 3.020985 5.176876 5.923650 11 12 13 14 15 11 H 0.000000 12 H 2.494921 0.000000 13 C 3.369657 2.090181 0.000000 14 H 4.269917 2.431803 1.073222 0.000000 15 C 4.596545 3.572567 3.973422 4.134098 0.000000 16 H 4.958981 3.562834 4.326574 4.300717 1.064684 17 C 4.254108 4.000530 4.454565 4.889607 1.315619 18 H 4.296172 4.385345 5.186421 5.679516 2.151950 19 C 5.022165 3.889837 3.465412 3.535253 1.496560 20 C 4.464804 4.553229 4.361674 4.930373 2.288635 21 O 4.928082 4.467089 3.774673 4.152757 2.307605 22 O 5.745655 4.223889 3.496254 3.234183 2.440974 23 O 4.748892 5.365013 5.091001 5.794648 3.443664 16 17 18 19 20 16 H 0.000000 17 C 2.151525 0.000000 18 H 2.657642 1.064663 0.000000 19 C 2.250336 2.290600 3.337338 0.000000 20 C 3.335352 1.495643 2.249820 2.283359 0.000000 21 O 3.316218 2.308683 3.317460 1.391583 1.392840 22 O 2.833851 3.444530 4.467745 1.186097 3.413597 23 O 4.467252 2.442449 2.837273 3.411774 1.186029 21 22 23 21 O 0.000000 22 O 2.271188 0.000000 23 O 2.269065 4.484497 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): 1.0908250 0.6653687 0.5641137 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.3551338970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000262 -0.000279 -0.000372 Rot= 1.000000 0.000072 0.000144 -0.000055 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651567115 A.U. after 11 cycles NFock= 11 Conv=0.87D-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= 1.14D-01 7.76D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.75D-03 2.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.70D-09 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-11 8.58D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-13 6.43D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.54D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518416 -0.000115804 -0.000187857 2 6 0.000192406 -0.000183169 -0.000236258 3 6 -0.000002382 -0.000069077 -0.000165597 4 6 -0.000174963 0.000045187 -0.000111755 5 6 -0.000169516 -0.000016145 -0.000110240 6 1 -0.000001499 -0.000005695 -0.000020201 7 1 0.000011741 -0.000011168 -0.000016883 8 1 0.000047625 -0.000036287 -0.000026205 9 1 0.000134725 0.000024870 0.000033038 10 1 -0.000038839 0.000023558 0.000059772 11 1 -0.000033447 0.000003528 -0.000017886 12 1 -0.000040351 0.000018020 -0.000046657 13 6 0.000176016 -0.000014008 -0.000079991 14 1 0.000014568 -0.000004325 -0.000008639 15 6 -0.000209521 -0.000019190 0.000100801 16 1 -0.000026438 -0.000001735 0.000001646 17 6 -0.000229927 -0.000018571 0.000161670 18 1 -0.000030406 -0.000010609 0.000008222 19 6 -0.000036480 0.000046256 0.000057937 20 6 -0.000080844 0.000045403 0.000161820 21 8 0.000069429 0.000116853 0.000137253 22 8 0.000019212 0.000099178 0.000011062 23 8 -0.000109524 0.000082931 0.000294948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518416 RMS 0.000118399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 7 Maximum DWI gradient std dev = 0.082824768 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 19.91327 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751708 -0.795793 -1.910020 2 6 0 1.351261 0.695800 -1.845608 3 6 0 2.021734 1.404356 -0.681004 4 6 0 2.350690 0.748209 0.419591 5 6 0 2.102263 -0.701795 0.536455 6 1 0 2.180670 2.462874 -0.760824 7 1 0 1.613718 1.182665 -2.777002 8 1 0 0.274940 0.772540 -1.732867 9 1 0 1.052477 -1.331296 -2.540282 10 1 0 2.738180 -0.890366 -2.360195 11 1 0 2.799396 1.253487 1.253317 12 1 0 2.189662 -1.153211 1.506519 13 6 0 1.798933 -1.425302 -0.528847 14 1 0 1.629011 -2.482160 -0.451762 15 6 0 -1.329205 -0.676120 1.835223 16 1 0 -1.183411 -1.366077 2.632894 17 6 0 -1.361586 0.638578 1.872131 18 1 0 -1.247460 1.289803 2.706645 19 6 0 -1.531247 -1.126794 0.422474 20 6 0 -1.585177 1.155058 0.486320 21 8 0 -1.685396 0.032427 -0.331931 22 8 0 -1.577456 -2.217580 -0.041012 23 8 0 -1.674588 2.264517 0.076769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545754 0.000000 3 C 2.534571 1.519174 0.000000 4 C 2.858287 2.476435 1.322895 0.000000 5 C 2.473250 2.862080 2.434043 1.475766 0.000000 6 H 3.481892 2.233210 1.073355 2.088627 3.421142 7 H 2.164485 1.083243 2.146819 3.309091 3.843028 8 H 2.161457 1.084927 2.134689 2.990385 3.265364 9 H 1.083012 2.163552 3.446761 3.843246 3.311289 10 H 1.088453 2.168932 2.932359 3.249967 2.971622 11 H 3.912021 3.465754 2.090244 1.073193 2.196136 12 H 3.462989 3.918994 3.369660 2.196074 1.073517 13 C 1.518601 2.536403 2.842491 2.434772 1.323004 14 H 2.232802 3.481290 3.913028 3.422770 2.090512 15 C 4.851102 4.755585 4.678523 4.192178 3.669119 16 H 5.438586 5.543725 5.378678 4.675339 3.953730 17 C 5.104379 4.602651 4.307176 3.987842 3.947009 18 H 5.887131 5.275339 4.709238 4.297747 4.460587 19 C 4.040777 4.095717 4.499784 4.311042 3.660057 20 C 4.547864 3.777761 3.799290 3.957402 4.128878 21 O 3.871692 3.457249 3.968231 4.167388 3.954686 22 O 4.074065 4.507963 5.146084 4.943520 4.021369 23 O 5.005231 3.913077 3.869999 4.315041 4.824409 6 7 8 9 10 6 H 0.000000 7 H 2.454658 0.000000 8 H 2.726518 1.746639 0.000000 9 H 4.339932 2.586702 2.383822 0.000000 10 H 3.756730 2.394911 3.037491 1.751697 0.000000 11 H 2.429445 4.201705 3.939732 4.911642 4.202062 12 H 4.268137 4.912899 4.227091 4.207315 3.914261 13 C 3.913751 3.448187 2.933041 2.147534 2.126541 14 H 4.985299 4.340267 3.750708 2.453323 2.721430 15 C 5.376985 5.778278 4.171710 5.024611 5.847312 16 H 6.123335 6.602045 5.075465 5.635793 6.366799 17 C 4.775781 5.546431 3.961335 5.401619 6.087556 18 H 5.015128 6.186130 4.721708 6.300009 6.805243 19 C 5.297569 5.045895 3.393417 3.936416 5.101682 20 C 4.177003 4.569788 2.920813 4.722234 5.565773 21 O 4.586664 4.264455 2.520577 3.772599 4.953123 22 O 6.045518 5.406561 3.903148 3.734756 5.075906 23 O 3.950180 4.486354 3.049826 5.216868 5.946815 11 12 13 14 15 11 H 0.000000 12 H 2.495613 0.000000 13 C 3.369413 2.090315 0.000000 14 H 4.269913 2.432139 1.073203 0.000000 15 C 4.594273 3.566243 3.991910 4.152484 0.000000 16 H 4.962671 3.562535 4.346780 4.320934 1.064695 17 C 4.251448 3.994439 4.473608 4.907459 1.315615 18 H 4.300061 4.384339 5.207755 5.698888 2.151955 19 C 5.011039 3.875696 3.476236 3.548033 1.496593 20 C 4.452242 4.540740 4.375045 4.943719 2.288728 21 O 4.910943 4.449912 3.782102 4.162067 2.307698 22 O 5.734146 4.209384 3.502241 3.243479 2.440898 23 O 4.735291 5.353268 5.103614 5.807242 3.443660 16 17 18 19 20 16 H 0.000000 17 C 2.151546 0.000000 18 H 2.657676 1.064674 0.000000 19 C 2.250379 2.290596 3.337351 0.000000 20 C 3.335465 1.495733 2.249900 2.283383 0.000000 21 O 3.316322 2.308714 3.317488 1.391647 1.392796 22 O 2.833743 3.444467 4.467689 1.186072 3.413624 23 O 4.467242 2.442329 2.837032 3.411898 1.186012 21 22 23 21 O 0.000000 22 O 2.271302 0.000000 23 O 2.269225 4.484696 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): 1.0924164 0.6624893 0.5617475 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.8371224089 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000224 -0.000312 -0.000368 Rot= 1.000000 0.000079 0.000138 -0.000066 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651644577 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.78D-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= 8.72D-03 2.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.69D-09 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.35D-11 8.73D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-13 6.38D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.63D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447856 -0.000106336 -0.000158706 2 6 0.000151272 -0.000177397 -0.000203323 3 6 -0.000045410 -0.000064033 -0.000144148 4 6 -0.000174765 0.000041143 -0.000095421 5 6 -0.000125373 -0.000026702 -0.000111226 6 1 -0.000008399 -0.000005341 -0.000018418 7 1 0.000009428 -0.000010777 -0.000014703 8 1 0.000045991 -0.000033634 -0.000024025 9 1 0.000116042 0.000022291 0.000031932 10 1 -0.000035264 0.000020658 0.000048217 11 1 -0.000035409 0.000000649 -0.000020595 12 1 -0.000030479 0.000011541 -0.000037689 13 6 0.000191002 -0.000015026 -0.000054221 14 1 0.000019279 -0.000003978 -0.000004860 15 6 -0.000191492 -0.000016934 0.000083894 16 1 -0.000024718 -0.000000808 -0.000000830 17 6 -0.000207441 -0.000015779 0.000142442 18 1 -0.000027862 -0.000010892 0.000005243 19 6 -0.000029384 0.000046523 0.000045044 20 6 -0.000064253 0.000046170 0.000144846 21 8 0.000075499 0.000116059 0.000122445 22 8 0.000022773 0.000100672 -0.000003432 23 8 -0.000078891 0.000081932 0.000267533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447856 RMS 0.000105533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 7 Maximum DWI gradient std dev = 0.081950232 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28036 NET REACTION COORDINATE UP TO THIS POINT = 20.19362 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772006 -0.800154 -1.915663 2 6 0 1.358191 0.687680 -1.855221 3 6 0 2.018609 1.402220 -0.688457 4 6 0 2.342069 0.749557 0.415885 5 6 0 2.097621 -0.701107 0.533594 6 1 0 2.174440 2.461072 -0.769735 7 1 0 1.619541 1.175897 -2.786180 8 1 0 0.280763 0.754722 -1.745264 9 1 0 1.084782 -1.341666 -2.553898 10 1 0 2.764557 -0.886127 -2.354068 11 1 0 2.783317 1.257946 1.251710 12 1 0 2.177029 -1.150192 1.505415 13 6 0 1.807874 -1.427902 -0.533321 14 1 0 1.641206 -2.485247 -0.455971 15 6 0 -1.338320 -0.676844 1.839274 16 1 0 -1.196931 -1.368615 2.636182 17 6 0 -1.371404 0.637750 1.879017 18 1 0 -1.262462 1.287093 2.715700 19 6 0 -1.532540 -1.124317 0.424378 20 6 0 -1.587945 1.157387 0.493173 21 8 0 -1.682599 0.036661 -0.328272 22 8 0 -1.576556 -2.214090 -0.041626 23 8 0 -1.677076 2.267844 0.086322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545492 0.000000 3 C 2.533239 1.519229 0.000000 4 C 2.857043 2.475837 1.322939 0.000000 5 C 2.472791 2.860406 2.433853 1.475818 0.000000 6 H 3.480043 2.233710 1.073339 2.088798 3.421103 7 H 2.164676 1.083211 2.147305 3.310141 3.843515 8 H 2.161129 1.085097 2.134526 2.986566 3.257853 9 H 1.082985 2.163596 3.446856 3.843643 3.311912 10 H 1.088461 2.168775 2.926983 3.244472 2.969449 11 H 3.910342 3.465430 2.090417 1.073202 2.196306 12 H 3.462708 3.916905 3.369419 2.196215 1.073508 13 C 1.518626 2.534822 2.842195 2.434684 1.323062 14 H 2.233238 3.479291 3.912657 3.422762 2.090624 15 C 4.877386 4.773091 4.688380 4.195942 3.675742 16 H 5.464159 5.561447 5.391701 4.684111 3.964910 17 C 5.133049 4.625766 4.320709 3.992886 3.954345 18 H 5.917273 5.302871 4.729373 4.309378 4.472660 19 C 4.062131 4.103197 4.498049 4.303960 3.656379 20 C 4.574247 3.796748 3.803081 3.951875 4.127837 21 O 3.892861 3.464362 3.961493 4.154509 3.946794 22 O 4.089511 4.508008 5.140165 4.934384 4.014919 23 O 5.031572 3.934380 3.873973 4.308983 4.823180 6 7 8 9 10 6 H 0.000000 7 H 2.454718 0.000000 8 H 2.729340 1.747347 0.000000 9 H 4.339517 2.584192 2.386457 0.000000 10 H 3.749946 2.397859 3.038463 1.751883 0.000000 11 H 2.429914 4.203054 3.936732 4.911787 4.195120 12 H 4.268201 4.913174 4.217989 4.208050 3.912867 13 C 3.913360 3.448277 2.926554 2.147796 2.126941 14 H 4.984863 4.339853 3.743058 2.453301 2.724312 15 C 5.384508 5.794517 4.185657 5.060965 5.870393 16 H 6.134567 6.618842 5.088144 5.669556 6.389739 17 C 4.786794 5.567712 3.984815 5.440741 6.111250 18 H 5.033764 6.212004 4.750281 6.339447 6.829518 19 C 5.293639 5.053146 3.395026 3.970862 5.122650 20 C 4.177328 4.587207 2.943605 4.761657 5.588113 21 O 4.577052 4.271217 2.525524 3.809408 4.973186 22 O 6.037984 5.407367 3.894337 3.762359 5.094716 23 O 3.950233 4.506805 3.078535 5.256156 5.969182 11 12 13 14 15 11 H 0.000000 12 H 2.496213 0.000000 13 C 3.369214 2.090417 0.000000 14 H 4.269904 2.432388 1.073191 0.000000 15 C 4.590919 3.562751 4.011463 4.173254 0.000000 16 H 4.965677 3.565101 4.367850 4.343190 1.064706 17 C 4.247336 3.990952 4.493785 4.927586 1.315612 18 H 4.302609 4.385800 5.230134 5.720256 2.151959 19 C 4.998627 3.863963 3.488226 3.563680 1.496624 20 C 4.437727 4.530407 4.389647 4.959544 2.288822 21 O 4.892063 4.434834 3.790830 4.174208 2.307786 22 O 5.721559 4.196977 3.509163 3.255642 2.440833 23 O 4.719441 5.343306 5.117360 5.822109 3.443659 16 17 18 19 20 16 H 0.000000 17 C 2.151567 0.000000 18 H 2.657706 1.064685 0.000000 19 C 2.250420 2.290593 3.337363 0.000000 20 C 3.335576 1.495819 2.249975 2.283413 0.000000 21 O 3.316423 2.308739 3.317509 1.391715 1.392752 22 O 2.833655 3.444408 4.467637 1.186045 3.413649 23 O 4.467232 2.442211 2.836796 3.412027 1.185996 21 22 23 21 O 0.000000 22 O 2.271407 0.000000 23 O 2.269383 4.484886 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): 1.0940257 0.6597936 0.5595059 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.3504704404 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000183 -0.000347 -0.000356 Rot= 1.000000 0.000086 0.000132 -0.000078 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651713407 A.U. after 11 cycles NFock= 11 Conv=0.76D-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= 1.14D-01 7.81D-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= 8.68D-03 2.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.68D-09 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.35D-11 8.89D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-13 6.32D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.72D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385441 -0.000096822 -0.000133728 2 6 0.000111543 -0.000172071 -0.000172190 3 6 -0.000080916 -0.000058792 -0.000126740 4 6 -0.000171873 0.000035822 -0.000080269 5 6 -0.000089767 -0.000033310 -0.000108661 6 1 -0.000014205 -0.000007106 -0.000017061 7 1 0.000006562 -0.000010741 -0.000012469 8 1 0.000045459 -0.000031522 -0.000021383 9 1 0.000101332 0.000021185 0.000031406 10 1 -0.000033478 0.000018729 0.000039398 11 1 -0.000036513 -0.000002588 -0.000023030 12 1 -0.000022444 0.000006633 -0.000029447 13 6 0.000198310 -0.000015236 -0.000029678 14 1 0.000022801 -0.000001347 -0.000001420 15 6 -0.000171099 -0.000015323 0.000067282 16 1 -0.000022589 0.000000006 -0.000003152 17 6 -0.000183102 -0.000013981 0.000123790 18 1 -0.000024978 -0.000011078 0.000002606 19 6 -0.000022770 0.000045937 0.000032529 20 6 -0.000049054 0.000046393 0.000128780 21 8 0.000077429 0.000114029 0.000108445 22 8 0.000025753 0.000101325 -0.000017280 23 8 -0.000051842 0.000079860 0.000242271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385441 RMS 0.000094341 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= -0.0000033951 Current lowest Hessian eigenvalue = 0.0000001357 Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 7 Maximum DWI gradient std dev = 0.083525455 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28034 NET REACTION COORDINATE UP TO THIS POINT = 20.47397 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791652 -0.804928 -1.920788 2 6 0 1.363847 0.678889 -1.864456 3 6 0 2.013431 1.399922 -0.695550 4 6 0 2.332542 0.751022 0.412316 5 6 0 2.094183 -0.700639 0.530836 6 1 0 2.164658 2.459327 -0.778150 7 1 0 1.624118 1.168480 -2.794966 8 1 0 0.285381 0.735855 -1.757640 9 1 0 1.116085 -1.352833 -2.565942 10 1 0 2.789578 -0.881893 -2.348552 11 1 0 2.765796 1.263024 1.250126 12 1 0 2.166968 -1.147479 1.504201 13 6 0 1.818150 -1.430898 -0.537406 14 1 0 1.656290 -2.488960 -0.459726 15 6 0 -1.347341 -0.677584 1.842934 16 1 0 -1.210488 -1.371325 2.638932 17 6 0 -1.380994 0.636898 1.885741 18 1 0 -1.277236 1.284183 2.724687 19 6 0 -1.533635 -1.121570 0.425846 20 6 0 -1.590252 1.159976 0.499987 21 8 0 -1.679462 0.041320 -0.324813 22 8 0 -1.575457 -2.210220 -0.042906 23 8 0 -1.678817 2.271505 0.095993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545284 0.000000 3 C 2.532144 1.519273 0.000000 4 C 2.856031 2.475332 1.322978 0.000000 5 C 2.472420 2.859005 2.433700 1.475866 0.000000 6 H 3.478522 2.234126 1.073328 2.088948 3.421081 7 H 2.164854 1.083184 2.147714 3.311011 3.843894 8 H 2.160898 1.085240 2.134287 2.983255 3.251523 9 H 1.082966 2.163646 3.446919 3.843956 3.312411 10 H 1.088469 2.168663 2.922584 3.240013 2.967710 11 H 3.908974 3.465155 2.090562 1.073210 2.196455 12 H 3.462478 3.915160 3.369233 2.196346 1.073501 13 C 1.518647 2.533507 2.841951 2.434614 1.323107 14 H 2.233605 3.477652 3.912361 3.422756 2.090707 15 C 4.902559 4.789081 4.696245 4.198705 3.683235 16 H 5.488597 5.577731 5.402984 4.692040 3.976775 17 C 5.160834 4.647569 4.332135 3.996794 3.962528 18 H 5.946670 5.329347 4.747621 4.319933 4.485417 19 C 4.082215 4.108837 4.494121 4.295825 3.653665 20 C 4.599812 3.814281 3.804394 3.945028 4.127699 21 O 3.913042 3.469687 3.952304 4.140437 3.939928 22 O 4.103499 4.506052 5.132172 4.924291 4.009274 23 O 5.057271 3.954439 3.875422 4.301503 4.822681 6 7 8 9 10 6 H 0.000000 7 H 2.454794 0.000000 8 H 2.731564 1.747978 0.000000 9 H 4.339155 2.582163 2.388731 0.000000 10 H 3.744388 2.400336 3.039291 1.752034 0.000000 11 H 2.430312 4.204181 3.934085 4.911886 4.189477 12 H 4.268277 4.913368 4.210336 4.208633 3.911763 13 C 3.913040 3.448332 2.921159 2.148010 2.127283 14 H 4.984514 4.339499 3.736764 2.453314 2.726660 15 C 5.389288 5.809271 4.198538 5.095352 5.892741 16 H 6.143449 6.634218 5.099772 5.701228 6.412104 17 C 4.794707 5.587692 4.007596 5.478313 6.134301 18 H 5.049502 6.236811 4.778461 6.377506 6.853365 19 C 5.286757 5.058592 3.395063 4.003160 5.142461 20 C 4.173883 4.603147 2.965596 4.799832 5.609485 21 O 4.563939 4.276188 2.529027 3.844659 4.992010 22 O 6.027746 5.406175 3.883605 3.787508 5.112142 23 O 3.946100 4.525891 3.106807 5.294639 5.990515 11 12 13 14 15 11 H 0.000000 12 H 2.496733 0.000000 13 C 3.369053 2.090492 0.000000 14 H 4.269893 2.432565 1.073186 0.000000 15 C 4.586423 3.561728 4.031604 4.195846 0.000000 16 H 4.967837 3.570004 4.389227 4.366831 1.064715 17 C 4.241687 3.989688 4.514637 4.949475 1.315609 18 H 4.303589 4.389203 5.253030 5.743054 2.151960 19 C 4.985061 3.854605 3.501142 3.581845 1.496652 20 C 4.421366 4.522112 4.405226 4.977532 2.288916 21 O 4.871685 4.421941 3.800778 4.189005 2.307868 22 O 5.708050 4.186730 3.516879 3.270417 2.440779 23 O 4.701450 5.335032 5.132033 5.838989 3.443661 16 17 18 19 20 16 H 0.000000 17 C 2.151587 0.000000 18 H 2.657730 1.064694 0.000000 19 C 2.250456 2.290591 3.337373 0.000000 20 C 3.335684 1.495899 2.250044 2.283452 0.000000 21 O 3.316518 2.308755 3.317521 1.391786 1.392712 22 O 2.833585 3.444354 4.467590 1.186017 3.413674 23 O 4.467223 2.442097 2.836566 3.412160 1.185981 21 22 23 21 O 0.000000 22 O 2.271501 0.000000 23 O 2.269538 4.485068 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): 1.0956505 0.6573326 0.5574372 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.9078915947 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000142 -0.000380 -0.000338 Rot= 1.000000 0.000094 0.000124 -0.000090 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651774760 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.64D-03 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.66D-09 1.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-11 9.07D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-13 6.27D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.89D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330672 -0.000087476 -0.000112214 2 6 0.000075896 -0.000166838 -0.000143779 3 6 -0.000108758 -0.000053678 -0.000112272 4 6 -0.000167407 0.000029999 -0.000066568 5 6 -0.000061678 -0.000036295 -0.000103523 6 1 -0.000018945 -0.000010701 -0.000015913 7 1 0.000003732 -0.000010948 -0.000010455 8 1 0.000045679 -0.000029638 -0.000018632 9 1 0.000089518 0.000021007 0.000031112 10 1 -0.000032806 0.000017312 0.000032553 11 1 -0.000037005 -0.000005990 -0.000025121 12 1 -0.000015997 0.000003209 -0.000022145 13 6 0.000199512 -0.000014604 -0.000007063 14 1 0.000025332 0.000003208 0.000001556 15 6 -0.000149122 -0.000014138 0.000051622 16 1 -0.000020140 0.000000651 -0.000005123 17 6 -0.000157552 -0.000013126 0.000106200 18 1 -0.000021826 -0.000011075 0.000000516 19 6 -0.000017013 0.000044653 0.000020797 20 6 -0.000035556 0.000046057 0.000113787 21 8 0.000075773 0.000110799 0.000095146 22 8 0.000026961 0.000100934 -0.000029879 23 8 -0.000029269 0.000076680 0.000219398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330672 RMS 0.000084718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 7 Maximum DWI gradient std dev = 0.087394399 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28034 NET REACTION COORDINATE UP TO THIS POINT = 20.75430 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810553 -0.810065 -1.925307 2 6 0 1.368120 0.669441 -1.873210 3 6 0 2.006237 1.397455 -0.702274 4 6 0 2.322158 0.752612 0.408912 5 6 0 2.091850 -0.700321 0.528307 6 1 0 2.151457 2.457595 -0.786137 7 1 0 1.627208 1.160417 -2.803294 8 1 0 0.288708 0.715931 -1.769751 9 1 0 1.146335 -1.364746 -2.576405 10 1 0 2.813213 -0.877583 -2.343513 11 1 0 2.746994 1.268699 1.248536 12 1 0 2.159334 -1.144966 1.503054 13 6 0 1.829588 -1.434212 -0.540958 14 1 0 1.673976 -2.493178 -0.462831 15 6 0 -1.356003 -0.678368 1.846093 16 1 0 -1.223681 -1.374237 2.641009 17 6 0 -1.390068 0.635991 1.892206 18 1 0 -1.291332 1.281040 2.733485 19 6 0 -1.534522 -1.118582 0.426804 20 6 0 -1.592049 1.162795 0.506704 21 8 0 -1.676108 0.046374 -0.321596 22 8 0 -1.574227 -2.205996 -0.044917 23 8 0 -1.679807 2.275470 0.105741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545121 0.000000 3 C 2.531254 1.519305 0.000000 4 C 2.855219 2.474911 1.323013 0.000000 5 C 2.472123 2.857852 2.433583 1.475910 0.000000 6 H 3.477287 2.234466 1.073321 2.089079 3.421075 7 H 2.165012 1.083162 2.148053 3.311726 3.844191 8 H 2.160758 1.085356 2.133984 2.980409 3.246253 9 H 1.082953 2.163698 3.446963 3.844201 3.312808 10 H 1.088476 2.168584 2.919019 3.236435 2.966334 11 H 3.907871 3.464924 2.090684 1.073219 2.196584 12 H 3.462292 3.913726 3.369097 2.196465 1.073497 13 C 1.518665 2.532430 2.841755 2.434559 1.323142 14 H 2.233911 3.476331 3.912129 3.422751 2.090767 15 C 4.926244 4.803192 4.701902 4.200246 3.691170 16 H 5.511453 5.592158 5.412227 4.698800 3.988787 17 C 5.187336 4.667663 4.341203 3.999298 3.971108 18 H 5.974844 5.354287 4.763608 4.328994 4.498280 19 C 4.100870 4.112472 4.488010 4.286684 3.651823 20 C 4.624344 3.830143 3.803203 3.936855 4.128290 21 O 3.932198 3.473189 3.940812 4.125354 3.934132 22 O 4.115972 4.502022 5.122177 4.913363 4.004467 23 O 5.082155 3.973089 3.874367 4.292637 4.822789 6 7 8 9 10 6 H 0.000000 7 H 2.454878 0.000000 8 H 2.733262 1.748532 0.000000 9 H 4.338850 2.580536 2.390697 0.000000 10 H 3.739887 2.402384 3.040003 1.752155 0.000000 11 H 2.430645 4.205112 3.931765 4.911956 4.184940 12 H 4.268361 4.913510 4.203978 4.209092 3.910899 13 C 3.912784 3.448365 2.916738 2.148186 2.127571 14 H 4.984242 4.339206 3.731674 2.453357 2.728548 15 C 5.391213 5.822155 4.209925 5.127505 5.913954 16 H 6.149783 6.647743 5.109886 5.730487 6.433401 17 C 4.799392 5.605952 4.029219 5.514052 6.156280 18 H 5.062096 6.260060 4.805727 6.413840 6.876253 19 C 5.276998 5.062006 3.393296 4.033219 5.160963 20 C 4.166747 4.617327 2.986500 4.836608 5.629672 21 O 4.547531 4.279231 2.531000 3.878351 5.009575 22 O 6.014915 5.402830 3.870818 3.810196 5.128143 23 O 3.937918 4.543366 3.134435 5.332181 6.010642 11 12 13 14 15 11 H 0.000000 12 H 2.497179 0.000000 13 C 3.368924 2.090546 0.000000 14 H 4.269878 2.432684 1.073185 0.000000 15 C 4.580691 3.562722 4.051827 4.219650 0.000000 16 H 4.968939 3.576633 4.410325 4.391158 1.064723 17 C 4.234373 3.990176 4.535660 4.972551 1.315608 18 H 4.302709 4.393924 5.275862 5.766647 2.151959 19 C 4.970486 3.847542 3.514743 3.602142 1.496676 20 C 4.403274 4.515678 4.421498 4.997305 2.289009 21 O 4.850074 4.411264 3.811844 4.206226 2.307942 22 O 5.693810 4.178693 3.525289 3.287545 2.440735 23 O 4.681467 5.328308 5.147408 5.857571 3.443666 16 17 18 19 20 16 H 0.000000 17 C 2.151606 0.000000 18 H 2.657749 1.064702 0.000000 19 C 2.250486 2.290587 3.337380 0.000000 20 C 3.335789 1.495972 2.250104 2.283500 0.000000 21 O 3.316603 2.308763 3.317526 1.391859 1.392676 22 O 2.833532 3.444306 4.467546 1.185987 3.413701 23 O 4.467214 2.441986 2.836344 3.412298 1.185967 21 22 23 21 O 0.000000 22 O 2.271585 0.000000 23 O 2.269692 4.485240 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): 1.0972826 0.6551431 0.5555803 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.5190305695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000104 -0.000412 -0.000315 Rot= 1.000000 0.000103 0.000114 -0.000102 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651829679 A.U. after 11 cycles NFock= 11 Conv=0.87D-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= 1.14D-01 7.85D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.59D-03 2.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.64D-09 1.50D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-11 9.24D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-13 6.20D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.98D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000283053 -0.000078497 -0.000093663 2 6 0.000045705 -0.000161369 -0.000118502 3 6 -0.000129123 -0.000048910 -0.000099874 4 6 -0.000161932 0.000024249 -0.000054593 5 6 -0.000040100 -0.000036150 -0.000096634 6 1 -0.000022626 -0.000015703 -0.000014834 7 1 0.000001262 -0.000011306 -0.000008734 8 1 0.000046362 -0.000027808 -0.000015983 9 1 0.000079900 0.000021381 0.000030878 10 1 -0.000032818 0.000016131 0.000027199 11 1 -0.000037030 -0.000009393 -0.000026868 12 1 -0.000010919 0.000001145 -0.000015981 13 6 0.000195917 -0.000013196 0.000013004 14 1 0.000027001 0.000009217 0.000003981 15 6 -0.000126479 -0.000013180 0.000037456 16 1 -0.000017481 0.000001094 -0.000006602 17 6 -0.000131609 -0.000013118 0.000090064 18 1 -0.000018508 -0.000010819 -0.000000897 19 6 -0.000012357 0.000042834 0.000010168 20 6 -0.000023922 0.000045160 0.000099937 21 8 0.000071109 0.000106426 0.000082469 22 8 0.000025908 0.000099360 -0.000040815 23 8 -0.000011312 0.000072451 0.000198824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283053 RMS 0.000076484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 7 Maximum DWI gradient std dev = 0.093511134 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28034 NET REACTION COORDINATE UP TO THIS POINT = 21.03464 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828648 -0.815509 -1.929155 2 6 0 1.371003 0.659379 -1.881417 3 6 0 1.997145 1.394823 -0.708632 4 6 0 2.310983 0.754337 0.405701 5 6 0 2.090490 -0.700074 0.526116 6 1 0 2.135092 2.455829 -0.793764 7 1 0 1.628741 1.151728 -2.811131 8 1 0 0.290759 0.695031 -1.781436 9 1 0 1.175490 -1.377319 -2.585297 10 1 0 2.835448 -0.873170 -2.338820 11 1 0 2.727072 1.274937 1.246928 12 1 0 2.153909 -1.142531 1.502128 13 6 0 1.841989 -1.437748 -0.543863 14 1 0 1.693918 -2.497753 -0.465122 15 6 0 -1.364053 -0.679225 1.848671 16 1 0 -1.236113 -1.377375 2.642311 17 6 0 -1.398346 0.634997 1.898323 18 1 0 -1.304302 1.277642 2.741986 19 6 0 -1.535216 -1.115391 0.427208 20 6 0 -1.593309 1.165804 0.513273 21 8 0 -1.672677 0.051775 -0.318652 22 8 0 -1.572975 -2.201459 -0.047688 23 8 0 -1.680082 2.279694 0.115522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544996 0.000000 3 C 2.530540 1.519328 0.000000 4 C 2.854577 2.474568 1.323047 0.000000 5 C 2.471890 2.856920 2.433497 1.475950 0.000000 6 H 3.476302 2.234738 1.073318 2.089193 3.421081 7 H 2.165148 1.083145 2.148329 3.312307 3.844424 8 H 2.160707 1.085447 2.133629 2.977984 3.241936 9 H 1.082944 2.163749 3.446993 3.844394 3.313122 10 H 1.088484 2.168530 2.916171 3.233610 2.965263 11 H 3.906998 3.464734 2.090785 1.073228 2.196696 12 H 3.462144 3.912570 3.369006 2.196573 1.073494 13 C 1.518681 2.531565 2.841599 2.434516 1.323167 14 H 2.234164 3.475291 3.911955 3.422746 2.090806 15 C 4.948118 4.815179 4.705223 4.200375 3.699115 16 H 5.532337 5.604422 5.419212 4.704095 4.000413 17 C 5.212201 4.685758 4.347748 4.000161 3.979616 18 H 6.001350 5.377301 4.777034 4.336169 4.510659 19 C 4.118003 4.114082 4.479831 4.276633 3.650755 20 C 4.647671 3.844237 3.799588 3.927387 4.129411 21 O 3.950339 3.474969 3.927271 4.109480 3.929419 22 O 4.126962 4.495995 5.110367 4.901778 4.000548 23 O 5.106091 3.990276 3.870947 4.282466 4.823362 6 7 8 9 10 6 H 0.000000 7 H 2.454963 0.000000 8 H 2.734497 1.749011 0.000000 9 H 4.338600 2.579247 2.392399 0.000000 10 H 3.736300 2.404045 3.040620 1.752249 0.000000 11 H 2.430920 4.205872 3.929746 4.912007 4.181351 12 H 4.268451 4.913617 4.198780 4.209450 3.910234 13 C 3.912583 3.448386 2.913185 2.148331 2.127811 14 H 4.984036 4.338977 3.727654 2.453423 2.730037 15 C 5.390272 5.832919 4.219556 5.157197 5.933675 16 H 6.153462 6.659113 5.118178 5.757058 6.453177 17 C 4.800828 5.622208 4.049359 5.547693 6.176808 18 H 5.071398 6.281377 4.831667 6.448110 6.897689 19 C 5.264555 5.063328 3.389678 4.061000 5.178058 20 C 4.156138 4.629629 3.006166 4.871843 5.648516 21 O 4.528169 4.280387 2.531521 3.910504 5.025912 22 O 5.999727 5.397358 3.856040 3.830500 5.142746 23 O 3.925988 4.559157 3.161300 5.368655 6.029457 11 12 13 14 15 11 H 0.000000 12 H 2.497557 0.000000 13 C 3.368823 2.090581 0.000000 14 H 4.269860 2.432753 1.073189 0.000000 15 C 4.573635 3.565221 4.071643 4.244038 0.000000 16 H 4.968771 3.584329 4.430583 4.415480 1.064729 17 C 4.225271 3.991879 4.556350 4.996208 1.315607 18 H 4.299671 4.399285 5.298046 5.790377 2.151955 19 C 4.955068 3.842633 3.528797 3.624152 1.496694 20 C 4.383589 4.510863 4.438163 5.018442 2.289099 21 O 4.827521 4.402768 3.823909 4.225577 2.308007 22 O 5.679064 4.172880 3.534321 3.306756 2.440701 23 O 4.659681 5.322949 5.163250 5.877501 3.443672 16 17 18 19 20 16 H 0.000000 17 C 2.151623 0.000000 18 H 2.657762 1.064709 0.000000 19 C 2.250507 2.290583 3.337383 0.000000 20 C 3.335888 1.496037 2.250154 2.283556 0.000000 21 O 3.316679 2.308762 3.317522 1.391933 1.392645 22 O 2.833494 3.444261 4.467506 1.185958 3.413729 23 O 4.467206 2.441881 2.836130 3.412438 1.185954 21 22 23 21 O 0.000000 22 O 2.271657 0.000000 23 O 2.269842 4.485403 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): 1.0989106 0.6532447 0.5539614 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.1898850452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000072 -0.000439 -0.000288 Rot= 1.000000 0.000111 0.000104 -0.000113 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651879064 A.U. after 11 cycles NFock= 11 Conv=0.94D-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= 1.14D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 8.55D-03 2.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.61D-09 1.52D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-11 9.42D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.05D-13 6.15D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242001 -0.000070029 -0.000077716 2 6 0.000021451 -0.000155394 -0.000096436 3 6 -0.000142478 -0.000044602 -0.000088936 4 6 -0.000155646 0.000018971 -0.000044505 5 6 -0.000024044 -0.000033561 -0.000088746 6 1 -0.000025256 -0.000021552 -0.000013749 7 1 -0.000000695 -0.000011716 -0.000007296 8 1 0.000047238 -0.000025941 -0.000013545 9 1 0.000072005 0.000022065 0.000030658 10 1 -0.000033247 0.000015036 0.000023011 11 1 -0.000036662 -0.000012642 -0.000028292 12 1 -0.000007011 0.000000244 -0.000011071 13 6 0.000188639 -0.000011091 0.000030142 14 1 0.000027880 0.000016093 0.000005826 15 6 -0.000104102 -0.000012304 0.000025151 16 1 -0.000014739 0.000001334 -0.000007534 17 6 -0.000106149 -0.000013803 0.000075626 18 1 -0.000015150 -0.000010304 -0.000001619 19 6 -0.000008900 0.000040613 0.000000873 20 6 -0.000014194 0.000043695 0.000087253 21 8 0.000064084 0.000101016 0.000070435 22 8 0.000022621 0.000096566 -0.000049804 23 8 0.000002353 0.000067310 0.000180274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242001 RMS 0.000069413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 7 Maximum DWI gradient std dev = 0.101839139 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28035 NET REACTION COORDINATE UP TO THIS POINT = 21.31499 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845910 -0.821194 -1.932293 2 6 0 1.372576 0.648774 -1.889053 3 6 0 1.986348 1.392035 -0.714641 4 6 0 2.299101 0.756211 0.402700 5 6 0 2.089950 -0.699808 0.524345 6 1 0 2.115924 2.453987 -0.801101 7 1 0 1.628778 1.142447 -2.818473 8 1 0 0.291631 0.673292 -1.792610 9 1 0 1.203544 -1.390439 -2.592661 10 1 0 2.856311 -0.868659 -2.334348 11 1 0 2.706194 1.281693 1.245303 12 1 0 2.150416 -1.140046 1.501546 13 6 0 1.855145 -1.441400 -0.546041 14 1 0 1.715728 -2.502523 -0.466483 15 6 0 -1.371271 -0.680184 1.850614 16 1 0 -1.247433 -1.380754 2.642778 17 6 0 -1.405585 0.633889 1.904030 18 1 0 -1.315741 1.273971 2.750103 19 6 0 -1.535754 -1.112045 0.427038 20 6 0 -1.594030 1.168950 0.519653 21 8 0 -1.669317 0.057461 -0.315997 22 8 0 -1.571838 -2.196665 -0.051216 23 8 0 -1.679706 2.284118 0.125296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544902 0.000000 3 C 2.529977 1.519341 0.000000 4 C 2.854081 2.474292 1.323079 0.000000 5 C 2.471712 2.856185 2.433440 1.475985 0.000000 6 H 3.475531 2.234950 1.073316 2.089291 3.421098 7 H 2.165260 1.083131 2.148549 3.312773 3.844609 8 H 2.160737 1.085516 2.133231 2.975936 3.238462 9 H 1.082940 2.163798 3.447014 3.844546 3.313368 10 H 1.088490 2.168492 2.913936 3.231426 2.964447 11 H 3.906321 3.464580 2.090869 1.073237 2.196790 12 H 3.462028 3.911659 3.368952 2.196670 1.073493 13 C 1.518695 2.530886 2.841478 2.434481 1.323184 14 H 2.234371 3.474498 3.911829 3.422740 2.090828 15 C 4.967950 4.824929 4.706191 4.198967 3.706674 16 H 5.550959 5.614350 5.423832 4.707703 4.011181 17 C 5.235157 4.701690 4.351716 3.999207 3.987612 18 H 6.025827 5.398120 4.787712 4.341137 4.522006 19 C 4.133604 4.113775 4.469793 4.265804 3.650361 20 C 4.669679 3.856579 3.793726 3.916695 4.130858 21 O 3.967527 3.475238 3.912019 4.093058 3.925777 22 O 4.136589 4.488178 5.097017 4.889753 3.997566 23 O 5.128996 4.006043 3.865392 4.271108 4.824247 6 7 8 9 10 6 H 0.000000 7 H 2.455044 0.000000 8 H 2.735327 1.749418 0.000000 9 H 4.338402 2.578241 2.393878 0.000000 10 H 3.733496 2.405361 3.041163 1.752318 0.000000 11 H 2.431144 4.206482 3.928000 4.912048 4.178570 12 H 4.268542 4.913700 4.194608 4.209726 3.909734 13 C 3.912430 3.448399 2.910401 2.148449 2.128005 14 H 4.983887 4.338805 3.724576 2.453507 2.731183 15 C 5.386572 5.841460 4.227319 5.184286 5.951628 16 H 6.154487 6.668163 5.124499 5.780761 6.471069 17 C 4.799117 5.636313 4.067830 5.579040 6.195584 18 H 5.077384 6.300519 4.855997 6.480047 6.917263 19 C 5.249730 5.062641 3.384317 4.086543 5.193719 20 C 4.142400 4.640073 3.024559 4.905445 5.665925 21 O 4.506298 4.279838 2.530801 3.941186 5.041106 22 O 5.982515 5.389928 3.839482 3.848595 5.156044 23 O 3.910739 4.573320 3.187364 5.403960 6.046924 11 12 13 14 15 11 H 0.000000 12 H 2.497873 0.000000 13 C 3.368744 2.090601 0.000000 14 H 4.269839 2.432783 1.073196 0.000000 15 C 4.565204 3.568698 4.090620 4.268422 0.000000 16 H 4.967165 3.592454 4.449520 4.439165 1.064734 17 C 4.214297 3.994244 4.576247 5.019862 1.315606 18 H 4.294234 4.404614 5.319053 5.813617 2.151949 19 C 4.938994 3.839688 3.543099 3.647457 1.496706 20 C 4.362477 4.507378 4.454934 5.040503 2.289186 21 O 4.804321 4.396345 3.836840 4.246728 2.308063 22 O 5.664053 4.169255 3.543937 3.327774 2.440676 23 O 4.636312 5.318721 5.179319 5.898399 3.443681 16 17 18 19 20 16 H 0.000000 17 C 2.151638 0.000000 18 H 2.657771 1.064714 0.000000 19 C 2.250520 2.290576 3.337381 0.000000 20 C 3.335982 1.496095 2.250196 2.283618 0.000000 21 O 3.316745 2.308754 3.317511 1.392007 1.392619 22 O 2.833470 3.444222 4.467470 1.185929 3.413758 23 O 4.467198 2.441780 2.835927 3.412579 1.185942 21 22 23 21 O 0.000000 22 O 2.271716 0.000000 23 O 2.269989 4.485555 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): 1.1005223 0.6516399 0.5525926 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.9226123398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000048 -0.000462 -0.000260 Rot= 1.000000 0.000120 0.000094 -0.000123 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651923645 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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= 1.14D-01 7.89D-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= 8.51D-03 2.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.58D-09 1.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-11 9.60D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-13 6.11D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206784 -0.000062127 -0.000064088 2 6 0.000002999 -0.000148706 -0.000077433 3 6 -0.000149498 -0.000040770 -0.000079094 4 6 -0.000148535 0.000014398 -0.000036309 5 6 -0.000012552 -0.000029318 -0.000080529 6 1 -0.000026860 -0.000027645 -0.000012643 7 1 -0.000002098 -0.000012081 -0.000006104 8 1 0.000048070 -0.000024002 -0.000011358 9 1 0.000065470 0.000022909 0.000030460 10 1 -0.000033895 0.000013953 0.000019736 11 1 -0.000035939 -0.000015615 -0.000029425 12 1 -0.000004092 0.000000236 -0.000007401 13 6 0.000178611 -0.000008362 0.000044252 14 1 0.000028020 0.000023199 0.000007130 15 6 -0.000082828 -0.000011433 0.000014864 16 1 -0.000012040 0.000001405 -0.000007961 17 6 -0.000082003 -0.000014976 0.000062961 18 1 -0.000011885 -0.000009590 -0.000001767 19 6 -0.000006609 0.000038065 -0.000006940 20 6 -0.000006312 0.000041680 0.000075719 21 8 0.000055428 0.000094720 0.000059186 22 8 0.000017476 0.000092641 -0.000056655 23 8 0.000012287 0.000061418 0.000163400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206784 RMS 0.000063267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 7 Maximum DWI gradient std dev = 0.112262986 at pt 566 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28037 NET REACTION COORDINATE UP TO THIS POINT = 21.59536 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862353 -0.827057 -1.934710 2 6 0 1.372983 0.637708 -1.896126 3 6 0 1.974085 1.389108 -0.720333 4 6 0 2.286613 0.758244 0.399915 5 6 0 2.090068 -0.699436 0.523046 6 1 0 2.094380 2.452034 -0.808227 7 1 0 1.627476 1.132620 -2.825344 8 1 0 0.291477 0.650885 -1.803241 9 1 0 1.230529 -1.403983 -2.598570 10 1 0 2.875868 -0.864071 -2.329983 11 1 0 2.684528 1.288921 1.243657 12 1 0 2.148546 -1.137384 1.501396 13 6 0 1.868852 -1.445060 -0.547446 14 1 0 1.739010 -2.507328 -0.466843 15 6 0 -1.377499 -0.681269 1.851907 16 1 0 -1.257374 -1.384382 2.642392 17 6 0 -1.411601 0.632642 1.909290 18 1 0 -1.325336 1.270018 2.757780 19 6 0 -1.536189 -1.108596 0.426299 20 6 0 -1.594229 1.172179 0.525818 21 8 0 -1.666168 0.063362 -0.313634 22 8 0 -1.570955 -2.191673 -0.055467 23 8 0 -1.678757 2.288679 0.135033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544833 0.000000 3 C 2.529542 1.519347 0.000000 4 C 2.853708 2.474076 1.323110 0.000000 5 C 2.471579 2.855619 2.433405 1.476016 0.000000 6 H 3.474944 2.235110 1.073316 2.089374 3.421121 7 H 2.165348 1.083121 2.148719 3.313143 3.844754 8 H 2.160844 1.085567 2.132799 2.974221 3.235724 9 H 1.082938 2.163845 3.447029 3.844666 3.313560 10 H 1.088496 2.168464 2.912216 3.229778 2.963841 11 H 3.905810 3.464458 2.090938 1.073245 2.196868 12 H 3.461941 3.910960 3.368929 2.196754 1.073493 13 C 1.518708 2.530365 2.841386 2.434454 1.323195 14 H 2.234537 3.473913 3.911743 3.422732 2.090835 15 C 4.985616 4.832453 4.704891 4.195974 3.713520 16 H 5.567151 5.621901 5.426094 4.709501 4.020715 17 C 5.256028 4.715413 4.353163 3.996345 3.994720 18 H 6.048020 5.416602 4.795584 4.343687 4.531862 19 C 4.147736 4.111753 4.458174 4.254363 3.650550 20 C 4.690320 3.867275 3.785871 3.904885 4.132433 21 O 3.983867 3.474276 3.895440 4.076333 3.923163 22 O 4.145038 4.478861 5.082456 4.877522 3.995565 23 O 5.150835 4.020501 3.857996 4.258703 4.825291 6 7 8 9 10 6 H 0.000000 7 H 2.455119 0.000000 8 H 2.735808 1.749758 0.000000 9 H 4.338252 2.577470 2.395172 0.000000 10 H 3.731355 2.406375 3.041648 1.752365 0.000000 11 H 2.431323 4.206965 3.926496 4.912083 4.176468 12 H 4.268631 4.913767 4.191329 4.209935 3.909368 13 C 3.912315 3.448408 2.908285 2.148547 2.128160 14 H 4.983783 4.338685 3.722313 2.453606 2.732037 15 C 5.380320 5.847798 4.233229 5.208731 5.967642 16 H 6.152976 6.674863 5.128831 5.801528 6.486827 17 C 4.794475 5.648250 4.084568 5.607985 6.212405 18 H 5.080159 6.317377 4.878558 6.509471 6.934679 19 C 5.232893 5.060139 3.377423 4.109965 5.207987 20 C 4.125959 4.648788 3.041735 4.937375 5.681873 21 O 4.482420 4.277860 2.529128 3.970503 5.055283 22 O 5.963669 5.380809 3.821454 3.864731 5.168190 23 O 3.892683 4.586009 3.212647 5.438041 6.063064 11 12 13 14 15 11 H 0.000000 12 H 2.498132 0.000000 13 C 3.368684 2.090609 0.000000 14 H 4.269815 2.432782 1.073204 0.000000 15 C 4.555402 3.572659 4.108414 4.292287 0.000000 16 H 4.964031 3.600440 4.466771 4.461689 1.064737 17 C 4.201433 3.996750 4.594972 5.042992 1.315605 18 H 4.286249 4.409301 5.338446 5.835816 2.151941 19 C 4.922460 3.838480 3.557484 3.671659 1.496712 20 C 4.340125 4.504908 4.471551 5.063065 2.289269 21 O 4.780765 4.391830 3.850503 4.269328 2.308110 22 O 5.649018 4.167737 3.554117 3.350335 2.440659 23 O 4.611596 5.315365 5.195394 5.919888 3.443691 16 17 18 19 20 16 H 0.000000 17 C 2.151652 0.000000 18 H 2.657776 1.064718 0.000000 19 C 2.250525 2.290567 3.337375 0.000000 20 C 3.336070 1.496145 2.250229 2.283683 0.000000 21 O 3.316801 2.308739 3.317494 1.392079 1.392598 22 O 2.833459 3.444186 4.467437 1.185901 3.413786 23 O 4.467191 2.441685 2.835733 3.412718 1.185930 21 22 23 21 O 0.000000 22 O 2.271762 0.000000 23 O 2.270131 4.485696 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): 1.1021057 0.6503155 0.5514726 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.7159072370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\IRCbothdirection.chk" B after Tr= 0.000032 -0.000479 -0.000231 Rot= 1.000000 0.000127 0.000084 -0.000132 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.651963979 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-01 7.91D-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= 8.47D-03 2.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-04 1.63D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.54D-09 1.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-11 9.77D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-13 6.11D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 0.000176530 -0.000054762 -0.000052535 2 6 -0.000010156 -0.000141177 -0.000061225 3 6 -0.000150991 -0.000037360 -0.000070175 4 6 -0.000140483 0.000010608 -0.000029855 5 6 -0.000004681 -0.000024208 -0.000072561 6 1 -0.000027513 -0.000033427 -0.000011526 7 1 -0.000002979 -0.000012320 -0.000005111 8 1 0.000048672 -0.000021983 -0.000009409 9 1 0.000059980 0.000023823 0.000030290 10 1 -0.000034601 0.000012855 0.000017159 11 1 -0.000034896 -0.000018224 -0.000030293 12 1 -0.000001972 0.000000827 -0.000004839 13 6 0.000166558 -0.000005086 0.000055483 14 1 0.000027478 0.000029975 0.000007969 15 6 -0.000063331 -0.000010546 0.000006558 16 1 -0.000009504 0.000001369 -0.000008002 17 6 -0.000059883 -0.000016404 0.000051990 18 1 -0.000008842 -0.000008777 -0.000001550 19 6 -0.000005332 0.000035216 -0.000013219 20 6 -0.000000136 0.000039148 0.000065297 21 8 0.000045912 0.000087719 0.000048951 22 8 0.000011047 0.000087783 -0.000061257 23 8 0.000019127 0.000054951 0.000147861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176530 RMS 0.000057819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 5 Maximum DWI gradient std dev = 0.124563942 at pt 565 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28039 NET REACTION COORDINATE UP TO THIS POINT = 21.87576 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001368 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04837 -21.87576 2 -0.04833 -21.59536 3 -0.04829 -21.31499 4 -0.04824 -21.03464 5 -0.04818 -20.75430 6 -0.04812 -20.47397 7 -0.04805 -20.19362 8 -0.04798 -19.91327 9 -0.04789 -19.63290 10 -0.04779 -19.35252 11 -0.04768 -19.07216 12 -0.04756 -18.79181 13 -0.04742 -18.51146 14 -0.04726 -18.23111 15 -0.04710 -17.95074 16 -0.04692 -17.67034 17 -0.04673 -17.38992 18 -0.04653 -17.10947 19 -0.04633 -16.82901 20 -0.04614 -16.54856 21 -0.04595 -16.26811 22 -0.04578 -15.98770 23 -0.04562 -15.70735 24 -0.04547 -15.42711 25 -0.04534 -15.14700 26 -0.04523 -14.86697 27 -0.04512 -14.58692 28 -0.04501 -14.30672 29 -0.04490 -14.02639 30 -0.04479 -13.74598 31 -0.04468 -13.46552 32 -0.04457 -13.18505 33 -0.04445 -12.90457 34 -0.04433 -12.62410 35 -0.04420 -12.34363 36 -0.04406 -12.06316 37 -0.04392 -11.78269 38 -0.04376 -11.50221 39 -0.04359 -11.22172 40 -0.04341 -10.94122 41 -0.04321 -10.66070 42 -0.04299 -10.38017 43 -0.04276 -10.09964 44 -0.04250 -9.81909 45 -0.04222 -9.53854 46 -0.04191 -9.25799 47 -0.04157 -8.97743 48 -0.04120 -8.69687 49 -0.04080 -8.41630 50 -0.04037 -8.13574 51 -0.03989 -7.85517 52 -0.03937 -7.57461 53 -0.03881 -7.29404 54 -0.03820 -7.01347 55 -0.03754 -6.73291 56 -0.03682 -6.45234 57 -0.03604 -6.17178 58 -0.03520 -5.89122 59 -0.03429 -5.61066 60 -0.03330 -5.33010 61 -0.03224 -5.04954 62 -0.03108 -4.76899 63 -0.02984 -4.48843 64 -0.02850 -4.20788 65 -0.02705 -3.92733 66 -0.02548 -3.64678 67 -0.02380 -3.36623 68 -0.02200 -3.08568 69 -0.02006 -2.80514 70 -0.01800 -2.52460 71 -0.01582 -2.24406 72 -0.01352 -1.96353 73 -0.01113 -1.68300 74 -0.00869 -1.40249 75 -0.00627 -1.12199 76 -0.00398 -0.84149 77 -0.00200 -0.56100 78 -0.00056 -0.28053 79 0.00000 0.00000 80 -0.00069 0.28057 81 -0.00293 0.56109 82 -0.00688 0.84162 83 -0.01248 1.12217 84 -0.01947 1.40271 85 -0.02756 1.68325 86 -0.03640 1.96378 87 -0.04570 2.24432 88 -0.05518 2.52485 89 -0.06460 2.80538 90 -0.07374 3.08591 91 -0.08237 3.36644 92 -0.09031 3.64695 93 -0.09732 3.92745 94 -0.10323 4.20789 95 -0.10784 4.48818 96 -0.11105 4.76799 97 -0.11290 5.04577 98 -0.11380 5.31795 99 -0.11429 5.59407 100 -0.11464 5.87322 101 -0.11488 6.15329 102 -0.11504 6.43338 103 -0.11512 6.71280 -------------------------------------------------------------------------- Total number of points: 102 Total number of gradient calculations: 103 Total number of Hessian calculations: 103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862353 -0.827057 -1.934710 2 6 0 1.372983 0.637708 -1.896126 3 6 0 1.974085 1.389108 -0.720333 4 6 0 2.286613 0.758244 0.399915 5 6 0 2.090068 -0.699436 0.523046 6 1 0 2.094380 2.452034 -0.808227 7 1 0 1.627476 1.132620 -2.825344 8 1 0 0.291477 0.650885 -1.803241 9 1 0 1.230529 -1.403983 -2.598570 10 1 0 2.875868 -0.864071 -2.329983 11 1 0 2.684528 1.288921 1.243657 12 1 0 2.148546 -1.137384 1.501396 13 6 0 1.868852 -1.445060 -0.547446 14 1 0 1.739010 -2.507328 -0.466843 15 6 0 -1.377499 -0.681269 1.851907 16 1 0 -1.257374 -1.384382 2.642392 17 6 0 -1.411601 0.632642 1.909290 18 1 0 -1.325336 1.270018 2.757780 19 6 0 -1.536189 -1.108596 0.426299 20 6 0 -1.594229 1.172179 0.525818 21 8 0 -1.666168 0.063362 -0.313634 22 8 0 -1.570955 -2.191673 -0.055467 23 8 0 -1.678757 2.288679 0.135033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544833 0.000000 3 C 2.529542 1.519347 0.000000 4 C 2.853708 2.474076 1.323110 0.000000 5 C 2.471579 2.855619 2.433405 1.476016 0.000000 6 H 3.474944 2.235110 1.073316 2.089374 3.421121 7 H 2.165348 1.083121 2.148719 3.313143 3.844754 8 H 2.160844 1.085567 2.132799 2.974221 3.235724 9 H 1.082938 2.163845 3.447029 3.844666 3.313560 10 H 1.088496 2.168464 2.912216 3.229778 2.963841 11 H 3.905810 3.464458 2.090938 1.073245 2.196868 12 H 3.461941 3.910960 3.368929 2.196754 1.073493 13 C 1.518708 2.530365 2.841386 2.434454 1.323195 14 H 2.234537 3.473913 3.911743 3.422732 2.090835 15 C 4.985616 4.832453 4.704891 4.195974 3.713520 16 H 5.567151 5.621901 5.426094 4.709501 4.020715 17 C 5.256028 4.715413 4.353163 3.996345 3.994720 18 H 6.048020 5.416602 4.795584 4.343687 4.531862 19 C 4.147736 4.111753 4.458174 4.254363 3.650550 20 C 4.690320 3.867275 3.785871 3.904885 4.132433 21 O 3.983867 3.474276 3.895440 4.076333 3.923163 22 O 4.145038 4.478861 5.082456 4.877522 3.995565 23 O 5.150835 4.020501 3.857996 4.258703 4.825291 6 7 8 9 10 6 H 0.000000 7 H 2.455119 0.000000 8 H 2.735808 1.749758 0.000000 9 H 4.338252 2.577470 2.395172 0.000000 10 H 3.731355 2.406375 3.041648 1.752365 0.000000 11 H 2.431323 4.206965 3.926496 4.912083 4.176468 12 H 4.268631 4.913767 4.191329 4.209935 3.909368 13 C 3.912315 3.448408 2.908285 2.148547 2.128160 14 H 4.983783 4.338685 3.722313 2.453606 2.732037 15 C 5.380320 5.847798 4.233229 5.208731 5.967642 16 H 6.152976 6.674863 5.128831 5.801528 6.486827 17 C 4.794475 5.648250 4.084568 5.607985 6.212405 18 H 5.080159 6.317377 4.878558 6.509471 6.934679 19 C 5.232893 5.060139 3.377423 4.109965 5.207987 20 C 4.125959 4.648788 3.041735 4.937375 5.681873 21 O 4.482420 4.277860 2.529128 3.970503 5.055283 22 O 5.963669 5.380809 3.821454 3.864731 5.168190 23 O 3.892683 4.586009 3.212647 5.438041 6.063064 11 12 13 14 15 11 H 0.000000 12 H 2.498132 0.000000 13 C 3.368684 2.090609 0.000000 14 H 4.269815 2.432782 1.073204 0.000000 15 C 4.555402 3.572659 4.108414 4.292287 0.000000 16 H 4.964031 3.600440 4.466771 4.461689 1.064737 17 C 4.201433 3.996750 4.594972 5.042992 1.315605 18 H 4.286249 4.409301 5.338446 5.835816 2.151941 19 C 4.922460 3.838480 3.557484 3.671659 1.496712 20 C 4.340125 4.504908 4.471551 5.063065 2.289269 21 O 4.780765 4.391830 3.850503 4.269328 2.308110 22 O 5.649018 4.167737 3.554117 3.350335 2.440659 23 O 4.611596 5.315365 5.195394 5.919888 3.443691 16 17 18 19 20 16 H 0.000000 17 C 2.151652 0.000000 18 H 2.657776 1.064718 0.000000 19 C 2.250525 2.290567 3.337375 0.000000 20 C 3.336070 1.496145 2.250229 2.283683 0.000000 21 O 3.316801 2.308739 3.317494 1.392079 1.392598 22 O 2.833459 3.444186 4.467437 1.185901 3.413786 23 O 4.467191 2.441685 2.835733 3.412718 1.185930 21 22 23 21 O 0.000000 22 O 2.271762 0.000000 23 O 2.270131 4.485696 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): 1.1021057 0.6503155 0.5514726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.54535 -20.50156 -20.50070 -11.37644 -11.37554 Alpha occ. eigenvalues -- -11.25369 -11.25348 -11.17221 -11.17108 -11.16861 Alpha occ. eigenvalues -- -11.16701 -11.16450 -11.16131 -1.52810 -1.46690 Alpha occ. eigenvalues -- -1.41536 -1.16035 -1.13216 -1.01399 -1.00442 Alpha occ. eigenvalues -- -0.95610 -0.85756 -0.84913 -0.82807 -0.80125 Alpha occ. eigenvalues -- -0.73067 -0.69913 -0.69452 -0.68165 -0.67027 Alpha occ. eigenvalues -- -0.66860 -0.63957 -0.61020 -0.60159 -0.58627 Alpha occ. eigenvalues -- -0.58427 -0.57847 -0.54037 -0.51202 -0.49536 Alpha occ. eigenvalues -- -0.49261 -0.47022 -0.46171 -0.44588 -0.44260 Alpha occ. eigenvalues -- -0.42632 -0.30466 Alpha virt. eigenvalues -- 0.03206 0.13314 0.21694 0.25079 0.26025 Alpha virt. eigenvalues -- 0.26652 0.26898 0.30266 0.31721 0.32174 Alpha virt. eigenvalues -- 0.33252 0.34998 0.35943 0.36591 0.37887 Alpha virt. eigenvalues -- 0.38544 0.40825 0.42011 0.43815 0.44716 Alpha virt. eigenvalues -- 0.46609 0.54195 0.54335 0.55322 0.64961 Alpha virt. eigenvalues -- 0.65870 0.68767 0.73762 0.82921 0.86703 Alpha virt. eigenvalues -- 0.88135 0.91732 0.93152 0.94747 0.96430 Alpha virt. eigenvalues -- 0.97409 0.99337 1.00783 1.03103 1.03544 Alpha virt. eigenvalues -- 1.05163 1.06782 1.07114 1.08056 1.11453 Alpha virt. eigenvalues -- 1.11534 1.12671 1.13418 1.16786 1.18731 Alpha virt. eigenvalues -- 1.20270 1.22681 1.25849 1.27886 1.30448 Alpha virt. eigenvalues -- 1.31342 1.31918 1.33758 1.37289 1.39864 Alpha virt. eigenvalues -- 1.41849 1.43252 1.44245 1.46232 1.50783 Alpha virt. eigenvalues -- 1.55954 1.57811 1.66648 1.71771 1.73620 Alpha virt. eigenvalues -- 1.74879 1.77749 1.81121 1.85436 1.88006 Alpha virt. eigenvalues -- 1.88082 1.91956 1.96451 1.98796 2.00000 Alpha virt. eigenvalues -- 2.06787 2.12872 2.22963 2.28236 2.31131 Alpha virt. eigenvalues -- 2.50529 2.62604 3.50635 3.76588 3.92195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.420649 0.265598 -0.081391 0.002063 -0.096998 0.002040 2 C 0.265598 5.456825 0.275933 -0.096405 0.002650 -0.030633 3 C -0.081391 0.275933 5.299268 0.531082 -0.101673 0.404493 4 C 0.002063 -0.096405 0.531082 5.256278 0.334984 -0.041661 5 C -0.096998 0.002650 -0.101673 0.334984 5.264266 0.002686 6 H 0.002040 -0.030633 0.404493 -0.041661 0.002686 0.435008 7 H -0.040612 0.390400 -0.044272 0.003799 -0.000472 -0.002370 8 H -0.043745 0.369812 -0.051460 -0.000851 0.001662 0.000594 9 H 0.391827 -0.039545 0.003921 -0.000445 0.003682 -0.000018 10 H 0.381336 -0.045441 0.003391 0.001914 -0.001062 -0.000027 11 H 0.000099 0.002109 -0.035777 0.401801 -0.032189 -0.001909 12 H 0.002174 0.000098 0.001960 -0.032368 0.401778 -0.000036 13 C 0.278050 -0.079675 -0.002931 -0.100517 0.528923 -0.000189 14 H -0.030286 0.001977 -0.000184 0.002625 -0.041611 0.000001 15 C 0.000002 -0.000015 -0.000073 -0.000207 0.000505 0.000000 16 H 0.000000 0.000000 0.000000 -0.000006 0.000041 0.000000 17 C 0.000003 -0.000052 0.000080 0.000321 -0.000324 0.000000 18 H 0.000000 0.000001 0.000004 0.000014 -0.000005 0.000000 19 C -0.000112 0.000155 -0.000038 0.000050 0.000472 0.000000 20 C 0.000016 -0.000253 0.001217 0.000409 0.000155 0.000006 21 O -0.000001 -0.002272 -0.000114 0.000040 -0.000117 -0.000002 22 O -0.000017 0.000004 0.000002 0.000001 -0.000234 0.000000 23 O 0.000001 -0.000041 -0.000080 -0.000069 0.000001 0.000012 7 8 9 10 11 12 1 C -0.040612 -0.043745 0.391827 0.381336 0.000099 0.002174 2 C 0.390400 0.369812 -0.039545 -0.045441 0.002109 0.000098 3 C -0.044272 -0.051460 0.003921 0.003391 -0.035777 0.001960 4 C 0.003799 -0.000851 -0.000445 0.001914 0.401801 -0.032368 5 C -0.000472 0.001662 0.003682 -0.001062 -0.032189 0.401778 6 H -0.002370 0.000594 -0.000018 -0.000027 -0.001909 -0.000036 7 H 0.493724 -0.020804 -0.000910 -0.002961 -0.000030 0.000000 8 H -0.020804 0.471078 -0.002757 0.003176 -0.000048 -0.000006 9 H -0.000910 -0.002757 0.484423 -0.023754 0.000000 -0.000030 10 H -0.002961 0.003176 -0.023754 0.509703 -0.000007 -0.000055 11 H -0.000030 -0.000048 0.000000 -0.000007 0.438539 -0.000531 12 H 0.000000 -0.000006 -0.000030 -0.000055 -0.000531 0.444342 13 C 0.004005 0.003116 -0.043730 -0.055217 0.001904 -0.036855 14 H -0.000019 -0.000029 -0.002184 0.000646 -0.000035 -0.001876 15 C 0.000000 0.000064 0.000002 0.000000 -0.000001 0.000271 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000025 17 C 0.000000 0.000157 0.000000 0.000000 -0.000001 0.000054 18 H 0.000000 -0.000002 0.000000 0.000000 0.000001 0.000000 19 C 0.000000 -0.000030 0.000024 0.000002 0.000001 -0.000009 20 C 0.000004 0.000132 -0.000001 0.000000 -0.000001 -0.000001 21 O 0.000019 0.010574 -0.000011 0.000000 0.000000 -0.000001 22 O 0.000000 -0.000084 0.000047 0.000000 0.000000 -0.000002 23 O -0.000001 0.000078 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.278050 -0.030286 0.000002 0.000000 0.000003 0.000000 2 C -0.079675 0.001977 -0.000015 0.000000 -0.000052 0.000001 3 C -0.002931 -0.000184 -0.000073 0.000000 0.000080 0.000004 4 C -0.100517 0.002625 -0.000207 -0.000006 0.000321 0.000014 5 C 0.528923 -0.041611 0.000505 0.000041 -0.000324 -0.000005 6 H -0.000189 0.000001 0.000000 0.000000 0.000000 0.000000 7 H 0.004005 -0.000019 0.000000 0.000000 0.000000 0.000000 8 H 0.003116 -0.000029 0.000064 -0.000001 0.000157 -0.000002 9 H -0.043730 -0.002184 0.000002 0.000000 0.000000 0.000000 10 H -0.055217 0.000646 0.000000 0.000000 0.000000 0.000000 11 H 0.001904 -0.000035 -0.000001 0.000000 -0.000001 0.000001 12 H -0.036855 -0.001876 0.000271 0.000025 0.000054 0.000000 13 C 5.300914 0.404082 -0.000088 0.000008 -0.000140 0.000000 14 H 0.404082 0.431548 -0.000015 0.000000 -0.000001 0.000000 15 C -0.000088 -0.000015 5.835008 0.380514 0.192173 -0.021919 16 H 0.000008 0.000000 0.380514 0.350661 -0.022027 0.000125 17 C -0.000140 -0.000001 0.192173 -0.022027 5.831481 0.380607 18 H 0.000000 0.000000 -0.021919 0.000125 0.380607 0.349815 19 C 0.002352 0.000102 0.168149 -0.018888 -0.075794 0.002231 20 C 0.000021 0.000000 -0.076354 0.002231 0.169711 -0.019090 21 O -0.000122 0.000001 -0.101774 0.001082 -0.101231 0.001074 22 O -0.000213 0.000203 -0.078918 -0.001717 0.004512 -0.000002 23 O 0.000001 0.000000 0.004482 -0.000002 -0.078633 -0.001712 19 20 21 22 23 1 C -0.000112 0.000016 -0.000001 -0.000017 0.000001 2 C 0.000155 -0.000253 -0.002272 0.000004 -0.000041 3 C -0.000038 0.001217 -0.000114 0.000002 -0.000080 4 C 0.000050 0.000409 0.000040 0.000001 -0.000069 5 C 0.000472 0.000155 -0.000117 -0.000234 0.000001 6 H 0.000000 0.000006 -0.000002 0.000000 0.000012 7 H 0.000000 0.000004 0.000019 0.000000 -0.000001 8 H -0.000030 0.000132 0.010574 -0.000084 0.000078 9 H 0.000024 -0.000001 -0.000011 0.000047 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 -0.000001 0.000000 0.000000 0.000000 12 H -0.000009 -0.000001 -0.000001 -0.000002 0.000000 13 C 0.002352 0.000021 -0.000122 -0.000213 0.000001 14 H 0.000102 0.000000 0.000001 0.000203 0.000000 15 C 0.168149 -0.076354 -0.101774 -0.078918 0.004482 16 H -0.018888 0.002231 0.001082 -0.001717 -0.000002 17 C -0.075794 0.169711 -0.101231 0.004512 -0.078633 18 H 0.002231 -0.019090 0.001074 -0.000002 -0.001712 19 C 4.345286 -0.084580 0.191200 0.566357 -0.001385 20 C -0.084580 4.350776 0.187993 -0.001364 0.568074 21 O 0.191200 0.187993 8.610009 -0.043037 -0.043364 22 O 0.566357 -0.001364 -0.043037 8.106883 -0.000001 23 O -0.001385 0.568074 -0.043364 -0.000001 8.102683 Mulliken charges: 1 1 C -0.450695 2 C -0.471230 3 C -0.203359 4 C -0.262851 5 C -0.267120 6 H 0.232006 7 H 0.220500 8 H 0.259372 9 H 0.229459 10 H 0.228355 11 H 0.226076 12 H 0.221069 13 C -0.203698 14 H 0.235053 15 C -0.301805 16 H 0.307954 17 C -0.300896 18 H 0.308860 19 C 0.904454 20 C 0.900901 21 O -0.709946 22 O -0.552417 23 O -0.550041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007119 2 C 0.008642 3 C 0.028647 4 C -0.036775 5 C -0.046051 13 C 0.031355 15 C 0.006149 17 C 0.007964 19 C 0.904454 20 C 0.900901 21 O -0.709946 22 O -0.552417 23 O -0.550041 APT charges: 1 1 C -1.376124 2 C -0.737857 3 C -0.585014 4 C -0.667317 5 C -0.526791 6 H 0.636578 7 H 0.636600 8 H 0.209992 9 H 0.436223 10 H 0.625002 11 H 0.613658 12 H 0.499523 13 C -0.329190 14 H 0.560590 15 C -0.733661 16 H 0.746274 17 C -0.738486 18 H 0.768951 19 C 0.180730 20 C 0.098796 21 O -0.533555 22 O 0.077269 23 O 0.137809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314899 2 C 0.108735 3 C 0.051564 4 C -0.053659 5 C -0.027269 13 C 0.231401 15 C 0.012613 17 C 0.030464 19 C 0.180730 20 C 0.098796 21 O -0.533555 22 O 0.077269 23 O 0.137809 Electronic spatial extent (au): = 2271.3884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4692 Y= -0.2275 Z= 4.1630 Tot= 4.1956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5965 YY= -84.2590 ZZ= -65.1699 XY= 1.1426 XZ= -7.0181 YZ= -0.5755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9214 YY= -7.5838 ZZ= 11.5052 XY= 1.1426 XZ= -7.0181 YZ= -0.5755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.5103 YYY= -1.9808 ZZZ= 20.5236 XYY= 13.4050 XXY= 1.8731 XXZ= 11.4129 XZZ= -14.0667 YZZ= 0.6712 YYZ= 7.9671 XYZ= 0.8136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1538.3162 YYYY= -855.3321 ZZZZ= -679.6257 XXXY= 26.8940 XXXZ= 244.7876 YYYX= 28.5588 YYYZ= -17.4215 ZZZX= 215.9548 ZZZY= -10.3712 XXYY= -400.7686 XXZZ= -352.8735 YYZZ= -227.6713 XXYZ= -0.1429 YYXZ= 65.3487 ZZXY= 5.8120 N-N= 7.667159072370D+02 E-N=-2.950687125234D+03 KE= 6.042750776060D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.908 0.785 117.924 8.165 1.216 85.882 This type of calculation cannot be archived. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 48 minutes 19.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 16:06:04 2014.