Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 948. 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 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_IRC.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; -------- Endo_IRC -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81751 -0.69785 1.43397 C -0.81721 0.69829 1.43374 C -1.25376 1.36018 0.31556 C -2.37795 0.78007 -0.52302 C -2.37778 -0.78005 -0.52324 C -1.25412 -1.36008 0.31601 C 0.34539 -0.6851 -1.08563 C 0.34535 0.68507 -1.08555 C 1.45591 1.14684 -0.22175 O 2.00269 -0.0001 0.35191 C 1.45578 -1.14702 -0.22175 H -0.27326 -1.22577 2.19204 H -0.27269 1.22629 2.19157 H -1.09293 2.41925 0.23794 H -3.30795 1.12901 -0.08653 H -2.34153 1.16914 -1.53165 H -3.30809 -1.12937 -0.0877 H -2.34035 -1.16888 -1.53192 H -1.09346 -2.4192 0.23875 H -0.05897 -1.3252 -1.83473 H -0.05864 1.32519 -1.83486 O 1.86897 2.23987 0.0126 O 1.86875 -2.24008 0.01262 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 -0.817511 -0.697854 1.433968 2 6 0 -0.817211 0.698288 1.433737 3 6 0 -1.253755 1.360183 0.315560 4 6 0 -2.377947 0.780068 -0.523020 5 6 0 -2.377779 -0.780050 -0.523244 6 6 0 -1.254121 -1.360079 0.316014 7 6 0 0.345393 -0.685098 -1.085631 8 6 0 0.345347 0.685066 -1.085553 9 6 0 1.455908 1.146841 -0.221748 10 8 0 2.002689 -0.000103 0.351914 11 6 0 1.455779 -1.147024 -0.221750 12 1 0 -0.273257 -1.225765 2.192037 13 1 0 -0.272691 1.226289 2.191574 14 1 0 -1.092926 2.419251 0.237941 15 1 0 -3.307950 1.129007 -0.086534 16 1 0 -2.341527 1.169144 -1.531645 17 1 0 -3.308085 -1.129371 -0.087702 18 1 0 -2.340353 -1.168877 -1.531921 19 1 0 -1.093462 -2.419204 0.238751 20 1 0 -0.058974 -1.325201 -1.834729 21 1 0 -0.058637 1.325187 -1.834863 22 8 0 1.868965 2.239866 0.012598 23 8 0 1.868750 -2.240076 0.012624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.382575 1.370765 0.000000 4 C 2.906719 2.504293 1.517748 0.000000 5 C 2.504370 2.906997 2.558832 1.560118 0.000000 6 C 1.370763 2.382660 2.720262 2.558748 1.517694 7 C 2.775047 3.100423 2.950218 3.143219 2.782258 8 C 3.100434 2.774624 2.230701 2.782409 3.142956 9 C 3.363440 2.847613 2.770648 3.863125 4.301275 10 O 3.100198 3.099988 3.529324 4.534771 4.534613 11 C 2.847982 3.363376 3.730464 4.301384 3.862866 12 H 1.072181 2.138430 3.342106 3.978017 3.464163 13 H 2.138486 1.072196 2.121283 3.464136 3.978320 14 H 3.350027 2.113684 1.074018 2.217490 3.530691 15 H 3.442620 2.949665 2.105906 1.084981 2.168048 16 H 3.821409 3.367304 2.152187 1.081680 2.194890 17 H 2.950364 3.443772 3.252810 2.168090 1.084984 18 H 3.367107 3.821177 3.315121 2.194922 1.081673 19 H 2.113703 3.350084 3.783564 3.530657 2.217416 20 H 3.413696 3.918201 3.641776 3.395640 2.719198 21 H 3.918398 3.413529 2.460457 2.719795 3.395701 22 O 4.227014 3.407586 3.258375 4.522627 5.238497 23 O 3.408030 4.227048 4.775319 5.238570 4.522371 6 7 8 9 10 6 C 0.000000 7 C 2.231290 0.000000 8 C 2.950476 1.370164 0.000000 9 C 3.730696 2.309878 1.480791 0.000000 10 O 3.529537 2.298344 2.298380 1.394108 0.000000 11 C 2.770946 1.480751 2.309928 2.293865 1.394141 12 H 2.121225 3.379076 3.844027 3.800741 3.173047 13 H 3.342189 3.843891 3.378528 2.969594 3.172655 14 H 3.783572 3.668458 2.612980 2.885636 3.930534 15 H 3.252047 4.199534 3.813358 4.765810 5.447019 16 H 3.315609 3.294948 2.766337 4.017069 4.877207 17 H 2.105939 3.813285 4.199459 5.281547 5.447277 18 H 2.152051 2.765221 3.293833 4.635806 4.876154 19 H 1.074024 2.613698 3.668848 4.407723 3.930777 20 H 2.460750 1.065079 2.183097 3.317765 3.284471 21 H 3.642267 2.183079 1.065093 2.219863 3.284426 22 O 4.775493 3.476031 2.438186 1.191737 2.269467 23 O 3.258644 2.438183 3.476090 3.420026 2.269479 11 12 13 14 15 11 C 0.000000 12 H 2.970208 0.000000 13 H 3.800573 2.452054 0.000000 14 H 4.407440 4.216218 2.431589 0.000000 15 H 5.281261 4.466117 3.796319 2.583862 0.000000 16 H 4.636808 4.886628 4.259778 2.500641 1.738945 17 H 4.765782 3.796931 4.467421 4.195914 2.258378 18 H 4.015924 4.259576 4.886355 4.190841 2.881954 19 H 2.886024 2.431534 4.216254 4.838455 4.195184 20 H 2.219893 4.033689 4.771466 4.402947 4.431159 21 H 3.317743 4.771723 4.033335 2.561883 3.695020 22 O 3.420039 4.620570 3.219001 2.975862 5.295685 23 O 1.191738 3.219761 4.620528 5.525543 6.177279 16 17 18 19 20 16 H 0.000000 17 H 2.881385 0.000000 18 H 2.338021 1.738918 0.000000 19 H 4.191445 2.583563 2.500667 0.000000 20 H 3.394652 3.694208 2.306690 2.562485 0.000000 21 H 2.308220 4.431291 3.393871 4.403544 2.650388 22 O 4.610789 6.177675 5.632355 5.525763 4.454129 23 O 5.633292 5.295597 4.609733 2.976226 2.822380 21 22 23 21 H 0.000000 22 O 2.822304 0.000000 23 O 4.454114 4.479942 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): 1.2366337 0.8949373 0.6724937 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 824.6769417756 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 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) = -605.610368185 A.U. after 16 cycles NFock= 16 Conv=0.44D-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= 1.19D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-02 4.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.59D-06 2.21D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.10D-08 2.39D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-10 2.51D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-12 1.70D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.40D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11700 -1.05027 -1.04827 Alpha occ. eigenvalues -- -0.94032 -0.88084 -0.85109 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57134 -0.55915 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26848 0.27711 0.28221 0.31405 0.32336 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36297 0.36591 0.36870 Alpha virt. eigenvalues -- 0.38872 0.41148 0.41332 0.42258 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87235 0.92483 0.93680 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03194 Alpha virt. eigenvalues -- 1.05229 1.09010 1.09029 1.10977 1.13457 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20259 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27708 1.29189 1.30509 Alpha virt. eigenvalues -- 1.31568 1.34018 1.35603 1.36655 1.38069 Alpha virt. eigenvalues -- 1.39619 1.41431 1.45457 1.49117 1.52614 Alpha virt. eigenvalues -- 1.59561 1.62066 1.69681 1.73428 1.77573 Alpha virt. eigenvalues -- 1.83151 1.87388 1.91083 1.91429 1.94416 Alpha virt. eigenvalues -- 1.94514 1.99510 2.03817 2.04683 2.09430 Alpha virt. eigenvalues -- 2.14133 2.16332 2.42470 2.46498 2.52186 Alpha virt. eigenvalues -- 2.61840 3.24365 3.57052 3.76554 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308927 0.407257 -0.108449 0.010141 -0.103310 0.439920 2 C 0.407257 5.309039 0.439860 -0.103350 0.010146 -0.108413 3 C -0.108449 0.439860 5.483477 0.267030 -0.062008 -0.041179 4 C 0.010141 -0.103350 0.267030 5.441397 0.231100 -0.062024 5 C -0.103310 0.010146 -0.062008 0.231100 5.441484 0.266997 6 C 0.439920 -0.108413 -0.041179 -0.062024 0.266997 5.483176 7 C -0.016620 -0.030419 -0.020872 -0.005430 -0.031938 0.047466 8 C -0.030395 -0.016664 0.047412 -0.031911 -0.005440 -0.020840 9 C 0.002643 -0.021886 -0.016343 0.000390 -0.000004 0.001842 10 O 0.002769 0.002776 -0.000999 -0.000012 -0.000012 -0.000999 11 C -0.021859 0.002641 0.001844 -0.000004 0.000389 -0.016309 12 H 0.401370 -0.032220 0.002505 0.000025 0.001770 -0.035666 13 H -0.032212 0.401367 -0.035662 0.001770 0.000025 0.002504 14 H 0.003350 -0.037545 0.395516 -0.031451 0.002133 0.000054 15 H 0.000044 -0.001005 -0.051849 0.396791 -0.042584 0.003451 16 H -0.000346 0.003980 -0.045992 0.387070 -0.037071 0.002999 17 H -0.000998 0.000040 0.003451 -0.042571 0.396798 -0.051834 18 H 0.003979 -0.000345 0.002997 -0.037073 0.387061 -0.046022 19 H -0.037538 0.003348 0.000054 0.002134 -0.031463 0.395517 20 H 0.000213 0.000050 0.000754 -0.000225 -0.001201 -0.009056 21 H 0.000050 0.000214 -0.009070 -0.001201 -0.000225 0.000754 22 O 0.000119 -0.001949 -0.001871 0.000014 0.000000 0.000004 23 O -0.001946 0.000119 0.000004 0.000000 0.000014 -0.001873 7 8 9 10 11 12 1 C -0.016620 -0.030395 0.002643 0.002769 -0.021859 0.401370 2 C -0.030419 -0.016664 -0.021886 0.002776 0.002641 -0.032220 3 C -0.020872 0.047412 -0.016343 -0.000999 0.001844 0.002505 4 C -0.005430 -0.031911 0.000390 -0.000012 -0.000004 0.000025 5 C -0.031938 -0.005440 -0.000004 -0.000012 0.000389 0.001770 6 C 0.047466 -0.020840 0.001842 -0.000999 -0.016309 -0.035666 7 C 6.011277 0.177621 -0.071522 -0.106646 0.140810 0.000984 8 C 0.177621 6.011332 0.140790 -0.106662 -0.071511 -0.000164 9 C -0.071522 0.140790 4.384258 0.189941 -0.082748 0.000058 10 O -0.106646 -0.106662 0.189941 8.630483 0.189920 -0.000207 11 C 0.140810 -0.071511 -0.082748 0.189920 4.384191 0.000659 12 H 0.000984 -0.000164 0.000058 -0.000207 0.000659 0.395700 13 H -0.000164 0.000985 0.000661 -0.000208 0.000058 -0.001394 14 H 0.000594 -0.011973 0.001456 0.000036 -0.000045 -0.000031 15 H 0.000032 0.001583 -0.000021 0.000000 0.000002 -0.000005 16 H 0.001096 -0.003341 0.000054 0.000000 0.000000 0.000001 17 H 0.001583 0.000032 0.000002 0.000000 -0.000021 -0.000041 18 H -0.003361 0.001098 0.000000 0.000000 0.000055 -0.000021 19 H -0.011950 0.000593 -0.000045 0.000036 0.001455 -0.001859 20 H 0.388044 -0.024389 0.002092 0.001387 -0.022227 -0.000006 21 H -0.024389 0.388044 -0.022232 0.001387 0.002091 0.000000 22 O 0.003746 -0.083324 0.576618 -0.045230 -0.001264 0.000000 23 O -0.083328 0.003747 -0.001265 -0.045229 0.576636 0.000295 13 14 15 16 17 18 1 C -0.032212 0.003350 0.000044 -0.000346 -0.000998 0.003979 2 C 0.401367 -0.037545 -0.001005 0.003980 0.000040 -0.000345 3 C -0.035662 0.395516 -0.051849 -0.045992 0.003451 0.002997 4 C 0.001770 -0.031451 0.396791 0.387070 -0.042571 -0.037073 5 C 0.000025 0.002133 -0.042584 -0.037071 0.396798 0.387061 6 C 0.002504 0.000054 0.003451 0.002999 -0.051834 -0.046022 7 C -0.000164 0.000594 0.000032 0.001096 0.001583 -0.003361 8 C 0.000985 -0.011973 0.001583 -0.003341 0.000032 0.001098 9 C 0.000661 0.001456 -0.000021 0.000054 0.000002 0.000000 10 O -0.000208 0.000036 0.000000 0.000000 0.000000 0.000000 11 C 0.000058 -0.000045 0.000002 0.000000 -0.000021 0.000055 12 H -0.001394 -0.000031 -0.000005 0.000001 -0.000041 -0.000021 13 H 0.395668 -0.001859 -0.000041 -0.000021 -0.000005 0.000001 14 H -0.001859 0.412488 -0.001019 -0.000994 -0.000017 -0.000045 15 H -0.000041 -0.001019 0.473370 -0.026081 -0.005575 0.002065 16 H -0.000021 -0.000994 -0.026081 0.495877 0.002061 -0.004338 17 H -0.000005 -0.000017 -0.005575 0.002061 0.473359 -0.026091 18 H 0.000001 -0.000045 0.002065 -0.004338 -0.026091 0.495945 19 H -0.000031 0.000001 -0.000017 -0.000045 -0.001021 -0.000991 20 H 0.000000 -0.000008 0.000008 -0.000145 0.000019 0.002418 21 H -0.000006 -0.000103 0.000019 0.002411 0.000008 -0.000145 22 O 0.000296 0.002108 0.000000 0.000001 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 19 20 21 22 23 1 C -0.037538 0.000213 0.000050 0.000119 -0.001946 2 C 0.003348 0.000050 0.000214 -0.001949 0.000119 3 C 0.000054 0.000754 -0.009070 -0.001871 0.000004 4 C 0.002134 -0.000225 -0.001201 0.000014 0.000000 5 C -0.031463 -0.001201 -0.000225 0.000000 0.000014 6 C 0.395517 -0.009056 0.000754 0.000004 -0.001873 7 C -0.011950 0.388044 -0.024389 0.003746 -0.083328 8 C 0.000593 -0.024389 0.388044 -0.083324 0.003747 9 C -0.000045 0.002092 -0.022232 0.576618 -0.001265 10 O 0.000036 0.001387 0.001387 -0.045230 -0.045229 11 C 0.001455 -0.022227 0.002091 -0.001264 0.576636 12 H -0.001859 -0.000006 0.000000 0.000000 0.000295 13 H -0.000031 0.000000 -0.000006 0.000296 0.000000 14 H 0.000001 -0.000008 -0.000103 0.002108 0.000000 15 H -0.000017 0.000008 0.000019 0.000000 0.000000 16 H -0.000045 -0.000145 0.002411 0.000001 0.000000 17 H -0.001021 0.000019 0.000008 0.000000 0.000000 18 H -0.000991 0.002418 -0.000145 0.000000 0.000001 19 H 0.412486 -0.000102 -0.000007 0.000000 0.002105 20 H -0.000102 0.374428 -0.000081 -0.000002 -0.000966 21 H -0.000007 -0.000081 0.374434 -0.000965 -0.000002 22 O 0.000000 -0.000002 -0.000965 8.142066 -0.000001 23 O 0.002105 -0.000966 -0.000002 -0.000001 8.142073 Mulliken charges: 1 1 C -0.227109 2 C -0.227041 3 C -0.250610 4 C -0.422609 5 C -0.422661 6 C -0.250468 7 C -0.366613 8 C -0.366621 9 C 0.915260 10 O -0.712533 11 C 0.915238 12 H 0.268248 13 H 0.268270 14 H 0.267352 15 H 0.250833 16 H 0.222825 17 H 0.250820 18 H 0.222816 19 H 0.267342 20 H 0.288996 21 H 0.289017 22 O -0.590367 23 O -0.590384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041139 2 C 0.041228 3 C 0.016742 4 C 0.051048 5 C 0.050975 6 C 0.016874 7 C -0.077617 8 C -0.077604 9 C 0.915260 10 O -0.712533 11 C 0.915238 22 O -0.590367 23 O -0.590384 APT charges: 1 1 C -0.499247 2 C -0.499070 3 C -0.356202 4 C -1.287541 5 C -1.287264 6 C -0.356138 7 C -0.508442 8 C -0.508521 9 C -0.145737 10 O -0.531628 11 C -0.145840 12 H 0.553423 13 H 0.553407 14 H 0.565835 15 H 0.632262 16 H 0.453350 17 H 0.632439 18 H 0.453010 19 H 0.565892 20 H 0.605490 21 H 0.605596 22 O 0.252443 23 O 0.252484 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054175 2 C 0.054336 3 C 0.209633 4 C -0.201930 5 C -0.201815 6 C 0.209754 7 C 0.097048 8 C 0.097075 9 C -0.145737 10 O -0.531628 11 C -0.145840 22 O 0.252443 23 O 0.252484 Electronic spatial extent (au): = 1863.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= 0.0007 Z= -2.2655 Tot= 6.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1141 YY= -85.0875 ZZ= -71.4835 XY= 0.0021 XZ= -0.4986 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5524 YY= -4.5258 ZZ= 9.0782 XY= 0.0021 XZ= -0.4986 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1326 YYY= 0.0041 ZZZ= 0.4073 XYY= -31.8102 XXY= -0.0041 XXZ= -12.6563 XZZ= 9.4480 YZZ= 0.0016 YYZ= -2.8864 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7643 YYYY= -860.8778 ZZZZ= -368.3786 XXXY= 0.0018 XXXZ= -4.7117 YYYX= 0.0187 YYYZ= -0.0069 ZZZX= 24.6999 ZZZY= -0.0073 XXYY= -394.5702 XXZZ= -276.8479 YYZZ= -179.7771 XXYZ= -0.0003 YYXZ= 2.3100 ZZXY= 0.0017 N-N= 8.246769417756D+02 E-N=-3.066505436714D+03 KE= 6.044487395011D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.090 0.000 119.000 -0.671 0.005 88.447 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013095 -0.000041015 -0.000016872 2 6 -0.000011153 0.000024475 -0.000015015 3 6 -0.000013035 0.000031166 -0.000005107 4 6 0.000010023 0.000016179 0.000011042 5 6 0.000002011 -0.000015090 0.000002949 6 6 0.000006098 -0.000013131 0.000005048 7 6 -0.000030282 -0.000028875 0.000016781 8 6 0.000005529 0.000012246 -0.000018604 9 6 0.000000329 0.000001792 0.000014286 10 8 0.000002110 0.000001395 -0.000001414 11 6 0.000001695 0.000005979 -0.000000736 12 1 -0.000002541 -0.000014066 0.000001808 13 1 -0.000010725 0.000004506 -0.000006455 14 1 -0.000004904 0.000006353 0.000000264 15 1 0.000008790 0.000015190 0.000000401 16 1 0.000014358 0.000009906 0.000007299 17 1 0.000008779 -0.000007471 0.000004446 18 1 -0.000001370 -0.000005838 0.000002155 19 1 0.000001708 -0.000000981 0.000002090 20 1 0.000012041 0.000001590 -0.000002806 21 1 -0.000005515 -0.000004426 0.000004532 22 8 -0.000002764 -0.000008364 -0.000004507 23 8 -0.000004277 0.000008481 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041015 RMS 0.000011894 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 0.2757 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895455 -0.692920 1.424953 2 6 0 -0.895158 0.693361 1.424723 3 6 0 -1.318950 1.355119 0.289852 4 6 0 -2.457168 0.779931 -0.534725 5 6 0 -2.457005 -0.779907 -0.534949 6 6 0 -1.319320 -1.355017 0.290313 7 6 0 0.253141 -0.690957 -1.083857 8 6 0 0.253088 0.690935 -1.083775 9 6 0 1.375979 1.147467 -0.232959 10 8 0 1.923629 -0.000100 0.338993 11 6 0 1.375849 -1.147645 -0.232963 12 1 0 -0.362821 -1.225602 2.187989 13 1 0 -0.362264 1.226138 2.187533 14 1 0 -1.165802 2.416051 0.220555 15 1 0 -3.382805 1.130391 -0.090447 16 1 0 -2.426714 1.168619 -1.543615 17 1 0 -3.382955 -1.130745 -0.091613 18 1 0 -2.425547 -1.168346 -1.543897 19 1 0 -1.166318 -2.415997 0.221351 20 1 0 -0.126508 -1.323175 -1.854133 21 1 0 -0.126152 1.323158 -1.854272 22 8 0 1.791189 2.240002 0.001110 23 8 0 1.790975 -2.240208 0.001136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386281 0.000000 3 C 2.379551 1.380382 0.000000 4 C 2.906643 2.507351 1.518654 0.000000 5 C 2.507433 2.906923 2.556130 1.559838 0.000000 6 C 1.380377 2.379632 2.710135 2.556049 1.518597 7 C 2.759240 3.086729 2.923178 3.132225 2.766605 8 C 3.086733 2.758811 2.190729 2.766743 3.131962 9 C 3.360820 2.848189 2.753014 3.862533 4.300899 10 O 3.099443 3.099235 3.514733 4.534669 4.534516 11 C 2.848558 3.360759 3.714714 4.301004 3.862279 12 H 1.072228 2.132692 3.343235 3.977640 3.463906 13 H 2.132746 1.072243 2.129102 3.463872 3.977948 14 H 3.345051 2.119182 1.074167 2.216972 3.528760 15 H 3.436250 2.945357 2.110600 1.084900 2.168853 16 H 3.823935 3.373806 2.150239 1.081603 2.194329 17 H 2.946068 3.437407 3.253483 2.168896 1.084904 18 H 3.373616 3.823710 3.309845 2.194360 1.081597 19 H 2.119202 3.345106 3.774824 3.528725 2.216902 20 H 3.426501 3.925320 3.632058 3.405271 2.732509 21 H 3.925521 3.426343 2.453784 2.733119 3.405345 22 O 4.224621 3.411046 3.246437 4.524099 5.239692 23 O 3.411489 4.224657 4.762495 5.239762 4.523848 6 7 8 9 10 6 C 0.000000 7 C 2.191335 0.000000 8 C 2.923440 1.381891 0.000000 9 C 3.714952 2.316160 1.480944 0.000000 10 O 3.514952 2.300504 2.300546 1.394260 0.000000 11 C 2.753317 1.480898 2.316215 2.295113 1.394295 12 H 2.129040 3.371977 3.841471 3.809969 3.185670 13 H 3.343316 3.841350 3.371433 2.981015 3.185289 14 H 3.774836 3.656281 2.586611 2.876739 3.923825 15 H 3.252722 4.186200 3.794673 4.760948 5.442488 16 H 3.310340 3.294089 2.760610 4.022280 4.882172 17 H 2.110629 3.794621 4.186132 5.278037 5.442758 18 H 2.150096 2.759512 3.292981 4.640383 4.881129 19 H 1.074171 2.587314 3.656650 4.400903 3.924050 20 H 2.454070 1.066376 2.189562 3.315078 3.280761 21 H 3.632563 2.189535 1.066393 2.217188 3.280706 22 O 4.762674 3.483284 2.437692 1.191982 2.269309 23 O 3.246708 2.437687 3.483349 3.421018 2.269323 11 12 13 14 15 11 C 0.000000 12 H 2.981620 0.000000 13 H 3.809814 2.451740 0.000000 14 H 4.400637 4.216303 2.435275 0.000000 15 H 5.277741 4.456712 3.784446 2.581618 0.000000 16 H 4.641376 4.890482 4.264590 2.501657 1.739905 17 H 4.760933 3.785075 4.458024 4.194399 2.261136 18 H 4.021143 4.264398 4.890222 4.189053 2.883236 19 H 2.877104 2.435224 4.216340 4.832048 4.193674 20 H 2.217224 4.050199 4.784312 4.400713 4.442301 21 H 3.315045 4.784565 4.049858 2.565189 3.708642 22 O 3.421031 4.629537 3.231984 2.970344 5.292432 23 O 1.191983 3.232736 4.629505 5.520092 6.175542 16 17 18 19 20 16 H 0.000000 17 H 2.882669 0.000000 18 H 2.336966 1.739877 0.000000 19 H 4.189651 2.581336 2.501678 0.000000 20 H 3.405349 3.707823 2.325037 2.565755 0.000000 21 H 2.326580 4.442451 3.404577 4.401299 2.646333 22 O 4.617872 6.175945 5.637797 5.520297 4.451485 23 O 5.638728 5.292358 4.616825 2.970686 2.821296 21 22 23 21 H 0.000000 22 O 2.821213 0.000000 23 O 4.451459 4.480210 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): 1.2393153 0.8975202 0.6736807 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 825.3395305878 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\Files\endo_IRC.chk" B after Tr= -0.148595 0.000005 -0.021530 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) = -605.611021472 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 9.19D-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= 1.77D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-06 2.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-08 2.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-10 2.46D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-12 1.70D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.39D-15 8.78D-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 0.000496998 0.002080546 0.001318338 2 6 0.000471902 -0.002096467 0.001320700 3 6 0.005177538 -0.001720701 -0.006094147 4 6 -0.000299581 0.000008382 0.000039228 5 6 -0.000309509 -0.000006960 0.000031020 6 6 0.005195124 0.001736044 -0.006081608 7 6 -0.005586460 -0.003455926 0.004866966 8 6 -0.005553276 0.003441452 0.004832095 9 6 -0.000272030 0.000243378 0.000094214 10 8 -0.000151668 0.000001544 -0.000765320 11 6 -0.000270538 -0.000235685 0.000078294 12 1 -0.000432286 0.000008799 0.000214778 13 1 -0.000440765 -0.000018150 0.000206629 14 1 0.000095926 -0.000103906 -0.000132455 15 1 0.000126842 0.000044370 0.000191799 16 1 -0.000166536 -0.000003553 0.000007171 17 1 0.000126410 -0.000036512 0.000195921 18 1 -0.000182473 0.000007642 0.000001895 19 1 0.000103227 0.000109174 -0.000131148 20 1 0.000584455 0.000353539 -0.000045350 21 1 0.000567549 -0.000357026 -0.000037593 22 8 0.000360260 -0.000012314 -0.000057164 23 8 0.000358890 0.000012330 -0.000054266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094147 RMS 0.002023128 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 = 0.000007923 at pt 43 Maximum DWI gradient std dev = 0.041477227 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 = 0.27568 NET REACTION COORDINATE UP TO THIS POINT = 0.27568 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894416 -0.687806 1.427827 2 6 0 -0.894176 0.688215 1.427605 3 6 0 -1.305948 1.350518 0.275189 4 6 0 -2.457980 0.779879 -0.534773 5 6 0 -2.457854 -0.779828 -0.534977 6 6 0 -1.306266 -1.350400 0.275622 7 6 0 0.239660 -0.697965 -1.071107 8 6 0 0.239652 0.697905 -1.071082 9 6 0 1.375203 1.148036 -0.232919 10 8 0 1.923368 -0.000098 0.337555 11 6 0 1.375082 -1.148207 -0.232928 12 1 0 -0.374689 -1.225850 2.195930 13 1 0 -0.374229 1.226347 2.195497 14 1 0 -1.162823 2.413696 0.216272 15 1 0 -3.379792 1.131948 -0.084196 16 1 0 -2.432286 1.167940 -1.543968 17 1 0 -3.379947 -1.132168 -0.085182 18 1 0 -2.431368 -1.167651 -1.544240 19 1 0 -1.163220 -2.413604 0.217001 20 1 0 -0.112945 -1.320235 -1.863349 21 1 0 -0.112746 1.320154 -1.863439 22 8 0 1.791965 2.240116 0.001109 23 8 0 1.791752 -2.240316 0.001137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376021 0.000000 3 C 2.377540 1.391496 0.000000 4 C 2.906997 2.510939 1.519489 0.000000 5 C 2.511057 2.907227 2.553748 1.559706 0.000000 6 C 1.391485 2.377570 2.700918 2.553678 1.519466 7 C 2.744249 3.074189 2.897878 3.122329 2.751493 8 C 3.074224 2.743919 2.151099 2.751648 3.122121 9 C 3.358506 2.849360 2.736374 3.862635 4.301189 10 O 3.098636 3.098473 3.500933 4.534923 4.534798 11 C 2.849683 3.358473 3.699963 4.301277 3.862425 12 H 1.072189 2.126931 3.345767 3.977409 3.463577 13 H 2.126944 1.072189 2.138013 3.463485 3.977652 14 H 3.340542 2.125272 1.074386 2.216047 3.527049 15 H 3.431445 2.942912 2.116072 1.084763 2.169807 16 H 3.826278 3.380261 2.147395 1.081539 2.193745 17 H 2.943556 3.432401 3.255007 2.169810 1.084765 18 H 3.380186 3.826103 3.304250 2.193765 1.081536 19 H 2.125262 3.340543 3.767276 3.527024 2.216026 20 H 3.441294 3.933773 3.623468 3.416838 2.748674 21 H 3.933871 3.441068 2.449160 2.749068 3.416762 22 O 4.221954 3.414475 3.234744 4.525649 5.241031 23 O 3.414854 4.222003 4.750256 5.241087 4.525438 6 7 8 9 10 6 C 0.000000 7 C 2.151566 0.000000 8 C 2.898108 1.395870 0.000000 9 C 3.700145 2.323733 1.481422 0.000000 10 O 3.501099 2.303523 2.303555 1.394323 0.000000 11 C 2.736628 1.481366 2.323754 2.296243 1.394354 12 H 2.137974 3.365949 3.840783 3.820571 3.199545 13 H 3.345780 3.840643 3.365507 2.993969 3.199230 14 H 3.767296 3.647840 2.562841 2.871453 3.919909 15 H 3.254386 4.174088 3.776601 4.757348 5.439017 16 H 3.304673 3.293098 2.753871 4.026937 4.886324 17 H 2.116118 3.776524 4.174046 5.275662 5.439250 18 H 2.147358 2.752971 3.292192 4.644562 4.885495 19 H 1.074384 2.563340 3.648109 4.396738 3.920022 20 H 2.449514 1.067332 2.196566 3.311382 3.276174 21 H 3.623800 2.196539 1.067337 2.214094 3.276156 22 O 4.750389 3.491649 2.436736 1.192098 2.269145 23 O 3.234966 2.436707 3.491677 3.421874 2.269158 11 12 13 14 15 11 C 0.000000 12 H 2.994507 0.000000 13 H 3.820451 2.452197 0.000000 14 H 4.396577 4.217404 2.439059 0.000000 15 H 5.275420 4.448464 3.773502 2.578394 0.000000 16 H 4.645364 4.893952 4.268795 2.502377 1.740689 17 H 4.757351 3.774099 4.449543 4.192812 2.264116 18 H 4.026037 4.268745 4.893739 4.187441 2.884336 19 H 2.871697 2.438996 4.217369 4.827300 4.192237 20 H 2.214067 4.068803 4.798706 4.401058 4.455432 21 H 3.311345 4.798877 4.068431 2.573654 3.724878 22 O 3.421885 4.639455 3.245838 2.967692 5.289838 23 O 1.192100 3.246494 4.639445 5.516849 6.174489 16 17 18 19 20 16 H 0.000000 17 H 2.883854 0.000000 18 H 2.335592 1.740664 0.000000 19 H 4.187958 2.578230 2.502512 0.000000 20 H 3.416484 3.724319 2.345250 2.574177 0.000000 21 H 2.346379 4.455411 3.415709 4.401440 2.640389 22 O 4.623972 6.174821 5.642475 5.516959 4.447582 23 O 5.643230 5.289793 4.623152 2.967909 2.819703 21 22 23 21 H 0.000000 22 O 2.819715 0.000000 23 O 4.447550 4.480432 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): 1.2415745 0.8998080 0.6747075 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 825.8757148868 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\Files\endo_IRC.chk" B after Tr= 0.000037 0.000001 0.000020 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) = -605.613189319 A.U. after 13 cycles NFock= 13 Conv=0.91D-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= 1.18D-01 8.96D-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= 1.77D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-04 2.61D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-06 2.26D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-10 2.28D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-12 1.58D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.29D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008264 0.004335112 0.002707707 2 6 0.000995032 -0.004340606 0.002714292 3 6 0.011546858 -0.003987082 -0.013223840 4 6 -0.000758516 -0.000058260 0.000019187 5 6 -0.000770619 0.000066383 0.000030228 6 6 0.011559106 0.003986850 -0.013235028 7 6 -0.012181222 -0.006875788 0.010950215 8 6 -0.012173946 0.006867877 0.010943555 9 6 -0.000564788 0.000528168 0.000146518 10 8 -0.000241366 0.000000726 -0.001742882 11 6 -0.000562736 -0.000527461 0.000149219 12 1 -0.000948810 0.000012668 0.000543770 13 1 -0.000951389 -0.000012879 0.000544861 14 1 0.000199339 -0.000227320 -0.000299164 15 1 0.000233375 0.000101699 0.000448482 16 1 -0.000420971 -0.000050845 -0.000026185 17 1 0.000233405 -0.000099009 0.000452405 18 1 -0.000425338 0.000050704 -0.000024630 19 1 0.000201666 0.000227166 -0.000301737 20 1 0.001151020 0.000523391 -0.000359374 21 1 0.001149097 -0.000522145 -0.000363087 22 8 0.000859906 0.000048486 -0.000037763 23 8 0.000862631 -0.000047832 -0.000036751 ------------------------------------------------------------------- Cartesian Forces: Max 0.013235028 RMS 0.004419861 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 = 0.000005777 at pt 69 Maximum DWI gradient std dev = 0.018378738 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 0.55130 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893309 -0.682894 1.430798 2 6 0 -0.893081 0.683299 1.430582 3 6 0 -1.293042 1.346038 0.260409 4 6 0 -2.458868 0.779802 -0.534748 5 6 0 -2.458752 -0.779743 -0.534942 6 6 0 -1.293349 -1.345922 0.260831 7 6 0 0.226182 -0.705292 -1.058556 8 6 0 0.226178 0.705228 -1.058539 9 6 0 1.374591 1.148577 -0.232800 10 8 0 1.923214 -0.000097 0.336088 11 6 0 1.374471 -1.148748 -0.232806 12 1 0 -0.387056 -1.226272 2.204021 13 1 0 -0.386622 1.226770 2.203604 14 1 0 -1.160479 2.411395 0.212306 15 1 0 -3.376960 1.133433 -0.078172 16 1 0 -2.437895 1.167123 -1.544323 17 1 0 -3.377122 -1.133627 -0.079113 18 1 0 -2.437023 -1.166838 -1.544584 19 1 0 -1.160852 -2.411298 0.213004 20 1 0 -0.099082 -1.316477 -1.872114 21 1 0 -0.098883 1.316383 -1.872214 22 8 0 1.792702 2.240190 0.001111 23 8 0 1.792491 -2.240390 0.001140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366193 0.000000 3 C 2.376166 1.403031 0.000000 4 C 2.907546 2.514662 1.520542 0.000000 5 C 2.514782 2.907766 2.551551 1.559546 0.000000 6 C 1.403019 2.376188 2.691961 2.551487 1.520519 7 C 2.729587 3.062147 2.873267 3.112775 2.736528 8 C 3.062179 2.729276 2.111467 2.736675 3.112579 9 C 3.356370 2.850554 2.720020 3.862974 4.301654 10 O 3.097968 3.097816 3.487422 4.535332 4.535215 11 C 2.850864 3.356344 3.685490 4.301739 3.862777 12 H 1.072112 2.121492 3.348913 3.977134 3.463125 13 H 2.121504 1.072112 2.147517 3.463027 3.977368 14 H 3.336274 2.131200 1.074649 2.214948 3.525231 15 H 3.427034 2.940853 2.121923 1.084625 2.170712 16 H 3.828793 3.386827 2.144705 1.081527 2.193075 17 H 2.941482 3.427952 3.256901 2.170715 1.084627 18 H 3.386762 3.828627 3.298673 2.193093 1.081523 19 H 2.131192 3.336274 3.759959 3.525209 2.214935 20 H 3.455641 3.941743 3.614164 3.428049 2.764806 21 H 3.941842 3.455432 2.444377 2.765188 3.427977 22 O 4.219370 3.417708 3.223129 4.527220 5.242348 23 O 3.418075 4.219427 4.738164 5.242403 4.527023 6 7 8 9 10 6 C 0.000000 7 C 2.111910 0.000000 8 C 2.873486 1.410520 0.000000 9 C 3.685662 2.331855 1.482314 0.000000 10 O 3.487576 2.307000 2.307033 1.394301 0.000000 11 C 2.720261 1.482256 2.331875 2.297325 1.394331 12 H 2.147480 3.360340 3.840709 3.831632 3.214036 13 H 3.348920 3.840583 3.359927 3.007332 3.213746 14 H 3.759979 3.640282 2.539462 2.866951 3.916603 15 H 3.256311 4.162295 3.758602 4.754091 5.435840 16 H 3.299086 3.292296 2.747111 4.031809 4.890565 17 H 2.121966 3.758534 4.162263 5.273599 5.436068 18 H 2.144665 2.746254 3.291431 4.648691 4.889774 19 H 1.074648 2.539918 3.640523 4.393167 3.916695 20 H 2.444708 1.068279 2.203404 3.306895 3.270886 21 H 3.614485 2.203378 1.068289 2.210648 3.270871 22 O 4.738288 3.500392 2.435768 1.192120 2.268949 23 O 3.223340 2.435735 3.500417 3.422640 2.268963 11 12 13 14 15 11 C 0.000000 12 H 3.007841 0.000000 13 H 3.831530 2.453042 0.000000 14 H 4.393029 4.218735 2.442838 0.000000 15 H 5.273363 4.440286 3.762624 2.574947 0.000000 16 H 4.649459 4.897384 4.272966 2.503148 1.741430 17 H 4.754101 3.763213 4.441324 4.191134 2.267060 18 H 4.030952 4.272931 4.897185 4.185687 2.885325 19 H 2.867166 2.442784 4.218703 4.822692 4.190589 20 H 2.210616 4.087290 4.812719 4.400954 4.468196 21 H 3.306857 4.812882 4.086945 2.582878 3.741370 22 O 3.422650 4.649787 3.259977 2.965669 5.287401 23 O 1.192122 3.260605 4.649794 5.513957 6.173508 16 17 18 19 20 16 H 0.000000 17 H 2.884864 0.000000 18 H 2.333962 1.741406 0.000000 19 H 4.186184 2.574806 2.503280 0.000000 20 H 3.427209 3.740833 2.365510 2.583351 0.000000 21 H 2.366594 4.468177 3.426460 4.401308 2.632860 22 O 4.630096 6.173828 5.646910 5.514047 4.442713 23 O 5.647634 5.287368 4.629316 2.965860 2.817933 21 22 23 21 H 0.000000 22 O 2.817954 0.000000 23 O 4.442678 4.480580 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): 1.2437008 0.9019843 0.6756717 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 826.3799328872 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\Files\endo_IRC.chk" B after Tr= 0.000019 0.000000 0.000034 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) = -605.617042468 A.U. after 13 cycles NFock= 13 Conv=0.81D-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= 1.17D-01 8.50D-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= 1.76D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-06 2.20D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-08 1.81D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-10 1.94D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-12 1.42D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.98D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.001621711 0.006342298 0.004132587 2 6 0.001609234 -0.006346531 0.004140196 3 6 0.018133413 -0.006220517 -0.020766747 4 6 -0.001254262 -0.000103050 0.000082127 5 6 -0.001267210 0.000111391 0.000093507 6 6 0.018144608 0.006216666 -0.020777129 7 6 -0.019128621 -0.010637067 0.017253519 8 6 -0.019125750 0.010634912 0.017244688 9 6 -0.000752861 0.000776540 0.000328995 10 8 -0.000166216 0.000000540 -0.002831200 11 6 -0.000750658 -0.000776244 0.000331944 12 1 -0.001538561 -0.000031306 0.000911072 13 1 -0.001540940 0.000031497 0.000912496 14 1 0.000248491 -0.000321281 -0.000453712 15 1 0.000355596 0.000181334 0.000697776 16 1 -0.000667414 -0.000098798 -0.000047288 17 1 0.000354845 -0.000178929 0.000701753 18 1 -0.000671553 0.000098469 -0.000046322 19 1 0.000251056 0.000321513 -0.000456829 20 1 0.001735824 0.000714359 -0.000694003 21 1 0.001736553 -0.000715855 -0.000694728 22 8 0.001334627 0.000046208 -0.000032029 23 8 0.001338090 -0.000046148 -0.000030671 ------------------------------------------------------------------- Cartesian Forces: Max 0.020777129 RMS 0.006921994 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 = 0.000002600 at pt 25 Maximum DWI gradient std dev = 0.009578060 at pt 23 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 0.82695 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892155 -0.678398 1.433690 2 6 0 -0.891935 0.678800 1.433479 3 6 0 -1.280125 1.341624 0.245583 4 6 0 -2.459759 0.779721 -0.534678 5 6 0 -2.459652 -0.779657 -0.534865 6 6 0 -1.280426 -1.341511 0.245999 7 6 0 0.212600 -0.712721 -1.046082 8 6 0 0.212598 0.712657 -1.046071 9 6 0 1.374068 1.149087 -0.232534 10 8 0 1.923188 -0.000097 0.334547 11 6 0 1.373949 -1.149257 -0.232538 12 1 0 -0.400097 -1.227011 2.212247 13 1 0 -0.399679 1.227512 2.211841 14 1 0 -1.158545 2.409077 0.208441 15 1 0 -3.374053 1.135064 -0.072212 16 1 0 -2.443555 1.166219 -1.544699 17 1 0 -3.374222 -1.135240 -0.073124 18 1 0 -2.442713 -1.165936 -1.544954 19 1 0 -1.158899 -2.408977 0.209115 20 1 0 -0.085296 -1.312004 -1.880076 21 1 0 -0.085090 1.311898 -1.880181 22 8 0 1.793416 2.240214 0.001099 23 8 0 1.793207 -2.240414 0.001128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357198 0.000000 3 C 2.375417 1.414611 0.000000 4 C 2.908258 2.518313 1.521867 0.000000 5 C 2.518434 2.908473 2.549552 1.559378 0.000000 6 C 1.414597 2.375435 2.683135 2.549492 1.521842 7 C 2.714947 3.050337 2.849029 3.103293 2.721536 8 C 3.050366 2.714647 2.071761 2.721675 3.103104 9 C 3.354365 2.851584 2.703776 3.863412 4.302193 10 O 3.097478 3.097333 3.474097 4.535846 4.535734 11 C 2.851886 3.354345 3.671131 4.302274 3.863225 12 H 1.072030 2.116719 3.352626 3.976780 3.462444 13 H 2.116729 1.072030 2.157400 3.462342 3.977011 14 H 3.332371 2.136740 1.074997 2.213637 3.523267 15 H 3.422894 2.938740 2.127956 1.084471 2.171712 16 H 3.831482 3.393323 2.142299 1.081566 2.192363 17 H 2.939362 3.423791 3.259090 2.171716 1.084473 18 H 3.393264 3.831322 3.293249 2.192379 1.081562 19 H 2.136736 3.332372 3.752737 3.523246 2.213629 20 H 3.468937 3.948874 3.603857 3.438529 2.780387 21 H 3.948972 3.468740 2.438825 2.780764 3.438463 22 O 4.216978 3.420648 3.211526 4.528753 5.243612 23 O 3.421008 4.217040 4.726111 5.243665 4.528566 6 7 8 9 10 6 C 0.000000 7 C 2.072192 0.000000 8 C 2.849242 1.425379 0.000000 9 C 3.671295 2.340341 1.483686 0.000000 10 O 3.474245 2.310862 2.310897 1.394180 0.000000 11 C 2.704009 1.483627 2.340363 2.298344 1.394209 12 H 2.157364 3.355086 3.841138 3.843234 3.229354 13 H 3.352630 3.841023 3.354691 3.021142 3.229082 14 H 3.752756 3.633111 2.516282 2.862894 3.913707 15 H 3.258521 4.150520 3.740441 4.750848 5.432754 16 H 3.293657 3.291534 2.740346 4.036869 4.894926 17 H 2.127996 3.740383 4.150497 5.271604 5.432983 18 H 2.142254 2.739519 3.290695 4.652912 4.894160 19 H 1.074994 2.516707 3.633332 4.389851 3.913783 20 H 2.439139 1.069311 2.209877 3.301682 3.264914 21 H 3.604172 2.209848 1.069321 2.206896 3.264895 22 O 4.726229 3.509330 2.434950 1.192055 2.268705 23 O 3.211729 2.434915 3.509356 3.423301 2.268718 11 12 13 14 15 11 C 0.000000 12 H 3.021631 0.000000 13 H 3.843147 2.454523 0.000000 14 H 4.389730 4.220381 2.446545 0.000000 15 H 5.271371 4.431993 3.751312 2.571060 0.000000 16 H 4.653658 4.900807 4.277005 2.503886 1.742130 17 H 4.750867 3.751901 4.433009 4.189354 2.270304 18 H 4.036041 4.276981 4.900621 4.183802 2.886341 19 H 2.863087 2.446499 4.220353 4.818054 4.188828 20 H 2.206868 4.105292 4.826154 4.400024 4.480227 21 H 3.301638 4.826309 4.104965 2.591998 3.757300 22 O 3.423310 4.660721 3.274541 2.964049 5.284834 23 O 1.192057 3.275151 4.660742 5.511223 6.172504 16 17 18 19 20 16 H 0.000000 17 H 2.885894 0.000000 18 H 2.332155 1.742106 0.000000 19 H 4.184284 2.570938 2.504015 0.000000 20 H 3.437360 3.756774 2.385593 2.592430 0.000000 21 H 2.386656 4.480215 3.436630 4.400357 2.623902 22 O 4.636257 6.172818 5.651277 5.511299 4.436961 23 O 5.651979 5.284812 4.635503 2.964220 2.815963 21 22 23 21 H 0.000000 22 O 2.815985 0.000000 23 O 4.436918 4.480627 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): 1.2457727 0.9041104 0.6765957 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 826.8773786618 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\Files\endo_IRC.chk" B after Tr= -0.000004 0.000000 0.000053 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) = -605.622543114 A.U. after 13 cycles NFock= 13 Conv=0.68D-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= 1.17D-01 7.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-06 2.12D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 1.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-10 2.00D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-12 1.29D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.32D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.002211455 0.007625145 0.005222792 2 6 0.002199318 -0.007628661 0.005230605 3 6 0.024251595 -0.008241144 -0.027689621 4 6 -0.001637925 -0.000153304 0.000154817 5 6 -0.001652347 0.000161512 0.000165965 6 6 0.024263198 0.008235193 -0.027700352 7 6 -0.025654453 -0.014029313 0.023053739 8 6 -0.025651673 0.014029137 0.023043996 9 6 -0.000924608 0.000950097 0.000729586 10 8 0.000114234 0.000000283 -0.003998413 11 6 -0.000921738 -0.000949816 0.000732424 12 1 -0.002146616 -0.000107013 0.001249846 13 1 -0.002148930 0.000107484 0.001251330 14 1 0.000292642 -0.000419674 -0.000613337 15 1 0.000493886 0.000270648 0.000937439 16 1 -0.000908387 -0.000147657 -0.000068044 17 1 0.000492725 -0.000268241 0.000941328 18 1 -0.000912544 0.000147400 -0.000067291 19 1 0.000295416 0.000419868 -0.000616692 20 1 0.002210014 0.000945673 -0.000898689 21 1 0.002211105 -0.000947410 -0.000899252 22 8 0.001759942 -0.000041581 -0.000081834 23 8 0.001763691 0.000041374 -0.000080342 ------------------------------------------------------------------- Cartesian Forces: Max 0.027700352 RMS 0.009217869 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 = 0.000006366 at pt 18 Maximum DWI gradient std dev = 0.006638277 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 1.10261 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890979 -0.674429 1.436381 2 6 0 -0.890764 0.674830 1.436173 3 6 0 -1.267128 1.337219 0.230761 4 6 0 -2.460605 0.779630 -0.534592 5 6 0 -2.460505 -0.779562 -0.534774 6 6 0 -1.267422 -1.337109 0.231172 7 6 0 0.198872 -0.720085 -1.033607 8 6 0 0.198871 0.720021 -1.033601 9 6 0 1.373563 1.149558 -0.232066 10 8 0 1.923307 -0.000097 0.332892 11 6 0 1.373446 -1.149728 -0.232068 12 1 0 -0.413894 -1.228111 2.220538 13 1 0 -0.413490 1.228616 2.220141 14 1 0 -1.156697 2.406631 0.204426 15 1 0 -3.370893 1.136884 -0.066142 16 1 0 -2.449391 1.165241 -1.545116 17 1 0 -3.371069 -1.137046 -0.067033 18 1 0 -2.448574 -1.164959 -1.545368 19 1 0 -1.157034 -2.406529 0.205081 20 1 0 -0.072047 -1.306876 -1.886888 21 1 0 -0.071834 1.306761 -1.886998 22 8 0 1.794124 2.240180 0.001055 23 8 0 1.793916 -2.240380 0.001085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349260 0.000000 3 C 2.375233 1.425983 0.000000 4 C 2.909080 2.521765 1.523502 0.000000 5 C 2.521888 2.909292 2.547735 1.559192 0.000000 6 C 1.425968 2.375248 2.674328 2.547678 1.523476 7 C 2.700129 3.038570 2.824939 3.093700 2.706411 8 C 3.038598 2.699839 2.031920 2.706544 3.093520 9 C 3.352430 2.852291 2.687503 3.863834 4.302698 10 O 3.097194 3.097055 3.460883 4.536429 4.536322 11 C 2.852586 3.352415 3.656739 4.302777 3.863656 12 H 1.071949 2.112775 3.356804 3.976278 3.461438 13 H 2.112785 1.071949 2.167516 3.461333 3.976507 14 H 3.328851 2.141741 1.075422 2.212116 3.521102 15 H 3.418831 2.936237 2.134037 1.084296 2.172829 16 H 3.834366 3.399693 2.140342 1.081657 2.191615 17 H 2.936855 3.419713 3.261478 2.172833 1.084298 18 H 3.399639 3.834212 3.288061 2.191629 1.081653 19 H 2.141741 3.328853 3.745454 3.521083 2.212113 20 H 3.480626 3.954769 3.592199 3.447814 2.794818 21 H 3.954865 3.480438 2.431986 2.795192 3.447753 22 O 4.214841 3.423230 3.199901 4.530215 5.244791 23 O 3.423585 4.214906 4.714017 5.244842 4.530037 6 7 8 9 10 6 C 0.000000 7 C 2.032339 0.000000 8 C 2.825147 1.440107 0.000000 9 C 3.656898 2.349028 1.485550 0.000000 10 O 3.461026 2.315033 2.315070 1.393952 0.000000 11 C 2.687729 1.485490 2.349051 2.299285 1.393979 12 H 2.167480 3.350079 3.841890 3.855331 3.245572 13 H 3.356806 3.841783 3.349700 3.035313 3.245314 14 H 3.745473 3.625830 2.492976 2.858841 3.910916 15 H 3.260924 4.138543 3.721957 4.747373 5.429595 16 H 3.288465 3.290804 2.733709 4.042193 4.899532 17 H 2.134076 3.721908 4.138530 5.269471 5.429826 18 H 2.140291 2.732907 3.289988 4.657304 4.898786 19 H 1.075419 2.493375 3.626035 4.386430 3.910978 20 H 2.432286 1.070425 2.215809 3.295799 3.258302 21 H 3.592509 2.215776 1.070435 2.202881 3.258278 22 O 4.714130 3.518313 2.434385 1.191921 2.268402 23 O 3.200099 2.434348 3.518341 3.423848 2.268415 11 12 13 14 15 11 C 0.000000 12 H 3.035787 0.000000 13 H 3.855255 2.456728 0.000000 14 H 4.386324 4.222300 2.450139 0.000000 15 H 5.269238 4.423341 3.739216 2.566735 0.000000 16 H 4.658031 4.904236 4.280896 2.504597 1.742795 17 H 4.747401 3.739807 4.424342 4.187455 2.273930 18 H 4.041388 4.280882 4.904062 4.181744 2.887432 19 H 2.859017 2.450100 4.222275 4.813160 4.186945 20 H 2.202856 4.122379 4.838698 4.397749 4.491042 21 H 3.295749 4.838846 4.122065 2.600133 3.772023 22 O 3.423856 4.672311 3.289553 2.962501 5.281967 23 O 1.191922 3.290149 4.672343 5.508373 6.171360 16 17 18 19 20 16 H 0.000000 17 H 2.886996 0.000000 18 H 2.330200 1.742771 0.000000 19 H 4.182214 2.566629 2.504724 0.000000 20 H 3.446728 3.771507 2.405131 2.600532 0.000000 21 H 2.406177 4.491037 3.446012 4.398065 2.613637 22 O 4.642582 6.171670 5.655695 5.508436 4.430411 23 O 5.656381 5.281956 4.641849 2.962655 2.813839 21 22 23 21 H 0.000000 22 O 2.813862 0.000000 23 O 4.430360 4.480561 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): 1.2478612 0.9062326 0.6774988 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 827.3897508435 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\Files\endo_IRC.chk" B after Tr= -0.000030 0.000000 0.000076 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) = -605.629471729 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-01 7.11D-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= 1.73D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.90D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-06 2.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.73D-08 1.78D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-10 2.06D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-12 1.21D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.52D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002688313 0.008006213 0.005731730 2 6 0.002676608 -0.008009180 0.005739443 3 6 0.029413758 -0.009943611 -0.033281148 4 6 -0.001819202 -0.000212427 0.000194480 5 6 -0.001835022 0.000220485 0.000205472 6 6 0.029427081 0.009936499 -0.033293559 7 6 -0.031177394 -0.016504792 0.027913884 8 6 -0.031173037 0.016505487 0.027902266 9 6 -0.001166102 0.001031300 0.001358805 10 8 0.000592071 -0.000000042 -0.005201884 11 6 -0.001162383 -0.001030887 0.001361651 12 1 -0.002723633 -0.000207391 0.001518882 13 1 -0.002725838 0.000208098 0.001520334 14 1 0.000363384 -0.000524838 -0.000789278 15 1 0.000652599 0.000364157 0.001164763 16 1 -0.001135628 -0.000191005 -0.000087979 17 1 0.000651113 -0.000361738 0.001168618 18 1 -0.001139847 0.000190850 -0.000087420 19 1 0.000366231 0.000524965 -0.000792750 20 1 0.002482279 0.001183809 -0.000922277 21 1 0.002483385 -0.001185620 -0.000922717 22 8 0.002128688 -0.000207580 -0.000201412 23 8 0.002132576 0.000207247 -0.000199903 ------------------------------------------------------------------- Cartesian Forces: Max 0.033293559 RMS 0.011096823 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 = 0.000008154 at pt 28 Maximum DWI gradient std dev = 0.005054156 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 1.37827 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889796 -0.671034 1.438776 2 6 0 -0.889586 0.671434 1.438572 3 6 0 -1.254012 1.332785 0.215986 4 6 0 -2.461361 0.779526 -0.534509 5 6 0 -2.461268 -0.779455 -0.534687 6 6 0 -1.254301 -1.332679 0.216391 7 6 0 0.184988 -0.727249 -1.021068 8 6 0 0.184990 0.727185 -1.021067 9 6 0 1.373007 1.149982 -0.231355 10 8 0 1.923584 -0.000097 0.331087 11 6 0 1.372892 -1.150152 -0.231357 12 1 0 -0.428515 -1.229598 2.228807 13 1 0 -0.428121 1.230107 2.228417 14 1 0 -1.154657 2.403976 0.200054 15 1 0 -3.367334 1.138912 -0.059822 16 1 0 -2.455500 1.164212 -1.545579 17 1 0 -3.367519 -1.139062 -0.060693 18 1 0 -2.454704 -1.163931 -1.545828 19 1 0 -1.154980 -2.403873 0.200692 20 1 0 -0.059762 -1.301179 -1.892286 21 1 0 -0.059544 1.301054 -1.892397 22 8 0 1.794839 2.240087 0.000969 23 8 0 1.794632 -2.240286 0.000999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342468 0.000000 3 C 2.375533 1.436979 0.000000 4 C 2.909947 2.524918 1.525461 0.000000 5 C 2.525041 2.910156 2.546082 1.558980 0.000000 6 C 1.436963 2.375544 2.665464 2.546027 1.525433 7 C 2.684987 3.026690 2.800850 3.083873 2.691089 8 C 3.026716 2.684706 1.991928 2.691217 3.083701 9 C 3.350480 2.852541 2.671097 3.864132 4.303069 10 O 3.097135 3.096999 3.447744 4.537049 4.536948 11 C 2.852833 3.350469 3.642213 4.303144 3.863963 12 H 1.071878 2.109735 3.361354 3.975545 3.460001 13 H 2.109743 1.071878 2.177732 3.459892 3.975772 14 H 3.325699 2.146134 1.075907 2.210407 3.518709 15 H 3.414658 2.933079 2.140044 1.084100 2.174070 16 H 3.837438 3.405888 2.138949 1.081795 2.190840 17 H 2.933695 3.415529 3.263968 2.174075 1.084102 18 H 3.405840 3.837291 3.283176 2.190853 1.081791 19 H 2.146138 3.325702 3.738002 3.518691 2.210409 20 H 3.490274 3.959093 3.578939 3.455512 2.807579 21 H 3.959188 3.490093 2.423436 2.807949 3.455456 22 O 4.212977 3.425421 3.188247 4.531580 5.245856 23 O 3.425772 4.213046 4.701839 5.245904 4.531410 6 7 8 9 10 6 C 0.000000 7 C 1.992335 0.000000 8 C 2.801053 1.454434 0.000000 9 C 3.642365 2.357760 1.487880 0.000000 10 O 3.447881 2.319438 2.319477 1.393614 0.000000 11 C 2.671317 1.487820 2.357785 2.300134 1.393640 12 H 2.177697 3.345209 3.842795 3.867852 3.262727 13 H 3.361353 3.842694 3.344845 3.049748 3.262481 14 H 3.738019 3.618060 2.469295 2.854418 3.907980 15 H 3.263428 4.126202 3.703041 4.743457 5.426230 16 H 3.283578 3.290124 2.727323 4.047821 4.904475 17 H 2.140083 3.703000 4.126198 5.267013 5.426463 18 H 2.138892 2.726543 3.289328 4.661910 4.903747 19 H 1.075904 2.469672 3.618251 4.382610 3.908030 20 H 2.423723 1.071596 2.221077 3.289332 3.251133 21 H 3.579243 2.221041 1.071606 2.198655 3.251104 22 O 4.701947 3.527217 2.434141 1.191740 2.268033 23 O 3.188438 2.434103 3.527245 3.424277 2.268047 11 12 13 14 15 11 C 0.000000 12 H 3.050210 0.000000 13 H 3.867786 2.459705 0.000000 14 H 4.382516 4.224450 2.453585 0.000000 15 H 5.266781 4.414104 3.726034 2.562004 0.000000 16 H 4.662622 4.907645 4.284583 2.505283 1.743432 17 H 4.743495 3.726626 4.415093 4.185435 2.277974 18 H 4.047038 4.284579 4.907483 4.179497 2.888632 19 H 2.854578 2.453553 4.224430 4.807850 4.184938 20 H 2.198634 4.138177 4.850081 4.393729 4.500222 21 H 3.289277 4.850223 4.137873 2.606542 3.784984 22 O 3.424285 4.684579 3.305017 2.960746 5.278666 23 O 1.191741 3.305602 4.684619 5.505189 6.169973 16 17 18 19 20 16 H 0.000000 17 H 2.888207 0.000000 18 H 2.328144 1.743409 0.000000 19 H 4.179958 2.561913 2.505408 0.000000 20 H 3.455129 3.784477 2.423761 2.606912 0.000000 21 H 2.424792 4.500223 3.454426 4.394029 2.602233 22 O 4.649161 6.170282 5.660259 5.505241 4.423179 23 O 5.660931 5.278665 4.648448 2.960886 2.811624 21 22 23 21 H 0.000000 22 O 2.811646 0.000000 23 O 4.423122 4.480373 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): 1.2500261 0.9083881 0.6783967 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 827.9353347997 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= 3.13D-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\Files\endo_IRC.chk" B after Tr= -0.000059 0.000000 0.000100 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) = -605.637509565 A.U. after 12 cycles NFock= 12 Conv=0.43D-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= 1.16D-01 6.32D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-06 2.12D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-08 1.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.93D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-13 1.12D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.003019963 0.007619648 0.005618981 2 6 0.003008791 -0.007622237 0.005626496 3 6 0.033363861 -0.011265284 -0.037256804 4 6 -0.001765377 -0.000274763 0.000188873 5 6 -0.001782325 0.000282640 0.000199801 6 6 0.033379987 0.011258009 -0.037272034 7 6 -0.035384499 -0.017869783 0.031655537 8 6 -0.035377365 0.017870411 0.031641333 9 6 -0.001531188 0.001021013 0.002167467 10 8 0.001227002 -0.000000399 -0.006399394 11 6 -0.001526644 -0.001020385 0.002170503 12 1 -0.003237380 -0.000320302 0.001696458 13 1 -0.003239433 0.000321196 0.001697834 14 1 0.000473679 -0.000631108 -0.000981699 15 1 0.000827789 0.000453452 0.001375051 16 1 -0.001340314 -0.000223168 -0.000104357 17 1 0.000826066 -0.000451042 0.001378936 18 1 -0.001344621 0.000223122 -0.000103982 19 1 0.000476481 0.000631166 -0.000985195 20 1 0.002521457 0.001395413 -0.000772395 21 1 0.002522397 -0.001397213 -0.000772738 22 8 0.002438849 -0.000429273 -0.000385064 23 8 0.002442824 0.000428886 -0.000383608 ------------------------------------------------------------------- Cartesian Forces: Max 0.037272034 RMS 0.012473952 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 = 0.000008438 at pt 19 Maximum DWI gradient std dev = 0.004002525 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 1.65393 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888619 -0.668202 1.440809 2 6 0 -0.888413 0.668601 1.440607 3 6 0 -1.240773 1.328308 0.201294 4 6 0 -2.461987 0.779408 -0.534443 5 6 0 -2.461900 -0.779333 -0.534616 6 6 0 -1.241055 -1.328204 0.201692 7 6 0 0.170968 -0.734110 -1.008420 8 6 0 0.170973 0.734046 -1.008426 9 6 0 1.372337 1.150354 -0.230373 10 8 0 1.924036 -0.000097 0.329102 11 6 0 1.372224 -1.150523 -0.230373 12 1 0 -0.444020 -1.231476 2.236956 13 1 0 -0.443635 1.231990 2.236573 14 1 0 -1.152207 2.401071 0.195172 15 1 0 -3.363269 1.141144 -0.053145 16 1 0 -2.461944 1.163163 -1.546074 17 1 0 -3.363462 -1.141284 -0.053998 18 1 0 -2.461167 -1.162882 -1.546322 19 1 0 -1.152518 -2.400967 0.195793 20 1 0 -0.048809 -1.295014 -1.896092 21 1 0 -0.048587 1.294882 -1.896205 22 8 0 1.795570 2.239930 0.000829 23 8 0 1.795365 -2.240130 0.000860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336804 0.000000 3 C 2.376228 1.447504 0.000000 4 C 2.910787 2.527694 1.527731 0.000000 5 C 2.527819 2.910994 2.544576 1.558741 0.000000 6 C 1.447488 2.376236 2.656512 2.544523 1.527702 7 C 2.669417 3.014568 2.776686 3.073734 2.675543 8 C 3.014595 2.669146 1.951818 2.675667 3.073570 9 C 3.348420 2.852236 2.654496 3.864208 4.303212 10 O 3.097303 3.097171 3.434677 4.537679 4.537582 11 C 2.852524 3.348413 3.627491 4.303285 3.864046 12 H 1.071820 2.107594 3.366189 3.974481 3.458018 13 H 2.107601 1.071819 2.187937 3.457905 3.974708 14 H 3.322879 2.149918 1.076430 2.208541 3.516085 15 H 3.410209 2.929079 2.145870 1.083887 2.175434 16 H 3.840666 3.411869 2.138183 1.081973 2.190054 17 H 2.929693 3.411069 3.266476 2.175440 1.083889 18 H 3.411827 3.840525 3.278650 2.190065 1.081969 19 H 2.149926 3.322885 3.730323 3.516069 2.208546 20 H 3.497582 3.961600 3.563933 3.461320 2.818253 21 H 3.961693 3.497406 2.412867 2.818618 3.461268 22 O 4.211372 3.427215 3.176574 4.532818 5.246781 23 O 3.427562 4.211443 4.689569 5.246827 4.532655 6 7 8 9 10 6 C 0.000000 7 C 1.952211 0.000000 8 C 2.776884 1.468156 0.000000 9 C 3.627636 2.366400 1.490622 0.000000 10 O 3.434807 2.324003 2.324043 1.393169 0.000000 11 C 2.654709 1.490562 2.366426 2.300877 1.393193 12 H 2.187904 3.340367 3.843696 3.880719 3.280837 13 H 3.366186 3.843601 3.340016 3.064350 3.280602 14 H 3.730339 3.609541 2.445081 2.849334 3.904717 15 H 3.265948 4.113387 3.683633 4.738930 5.422558 16 H 3.279049 3.289519 2.721297 4.053757 4.909814 17 H 2.145909 3.683599 4.113395 5.264076 5.422795 18 H 2.138120 2.720536 3.288743 4.666748 4.909103 19 H 1.076427 2.445436 3.609720 4.378172 3.904758 20 H 2.413141 1.072789 2.225610 3.282392 3.243518 21 H 3.564229 2.225572 1.072798 2.194290 3.243486 22 O 4.689672 3.535935 2.434255 1.191536 2.267595 23 O 3.176757 2.434216 3.535963 3.424588 2.267608 11 12 13 14 15 11 C 0.000000 12 H 3.064802 0.000000 13 H 3.880661 2.463466 0.000000 14 H 4.378089 4.226797 2.456857 0.000000 15 H 5.263843 4.404078 3.711513 2.556926 0.000000 16 H 4.667446 4.910970 4.287975 2.505945 1.744049 17 H 4.738978 3.712108 4.405058 4.183301 2.282429 18 H 4.052994 4.287981 4.910819 4.177072 2.889965 19 H 2.849482 2.456833 4.226781 4.802038 4.182816 20 H 2.194272 4.152387 4.860098 4.387700 4.507434 21 H 3.282332 4.860234 4.152092 2.610649 3.795738 22 O 3.424595 4.697520 3.320924 2.958569 5.274833 23 O 1.191537 3.321499 4.697568 5.501517 6.168260 16 17 18 19 20 16 H 0.000000 17 H 2.889550 0.000000 18 H 2.326044 1.744027 0.000000 19 H 4.177526 2.556848 2.506069 0.000000 20 H 3.462422 3.795242 2.441162 2.610994 0.000000 21 H 2.442178 4.507441 3.461728 4.387986 2.589895 22 O 4.656046 6.168568 5.665035 5.501560 4.415413 23 O 5.665693 5.274842 4.655352 2.958695 2.809385 21 22 23 21 H 0.000000 22 O 2.809407 0.000000 23 O 4.415350 4.480061 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): 1.2523151 0.9106053 0.6793018 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 828.5288796382 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= 3.16D-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\Files\endo_IRC.chk" B after Tr= -0.000091 0.000000 0.000125 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) = -605.646313653 A.U. after 13 cycles NFock= 13 Conv=0.34D-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= 1.16D-01 5.56D-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= 1.70D-02 2.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.79D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-06 2.09D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.61D-08 2.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-10 1.65D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.27D-13 1.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.27D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 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 0.003208800 0.006735147 0.004976055 2 6 0.003198171 -0.006737521 0.004983450 3 6 0.036022411 -0.012176627 -0.039624650 4 6 -0.001486623 -0.000331099 0.000146170 5 6 -0.001504314 0.000338772 0.000157091 6 6 0.036042086 0.012170108 -0.039643514 7 6 -0.038174956 -0.018176916 0.034269829 8 6 -0.038164305 0.018176688 0.034252626 9 6 -0.002033442 0.000935302 0.003080468 10 8 0.001964588 -0.000000746 -0.007555487 11 6 -0.002028263 -0.000934433 0.003083879 12 1 -0.003670472 -0.000432388 0.001777700 13 1 -0.003672351 0.000433413 0.001778988 14 1 0.000620567 -0.000728713 -0.001181471 15 1 0.001010337 0.000529926 0.001562278 16 1 -0.001514472 -0.000240589 -0.000113732 17 1 0.001008478 -0.000527554 0.001566258 18 1 -0.001518889 0.000240644 -0.000113522 19 1 0.000623253 0.000728731 -0.001184931 20 1 0.002344444 0.001556379 -0.000492507 21 1 0.002345134 -0.001558112 -0.000492828 22 8 0.002687879 -0.000682517 -0.000616754 23 8 0.002691940 0.000682106 -0.000615396 ------------------------------------------------------------------- Cartesian Forces: Max 0.039643514 RMS 0.013349064 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 = 0.000007994 at pt 29 Maximum DWI gradient std dev = 0.003343249 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 1.92958 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887455 -0.665890 1.442430 2 6 0 -0.887253 0.666288 1.442231 3 6 0 -1.227429 1.323786 0.186717 4 6 0 -2.462445 0.779277 -0.534400 5 6 0 -2.462365 -0.779200 -0.534569 6 6 0 -1.227703 -1.323684 0.187107 7 6 0 0.156850 -0.740593 -0.995630 8 6 0 0.156860 0.740529 -0.995642 9 6 0 1.371497 1.150668 -0.229096 10 8 0 1.924674 -0.000097 0.326905 11 6 0 1.371385 -1.150837 -0.229095 12 1 0 -0.460467 -1.233733 2.244888 13 1 0 -0.460089 1.234252 2.244510 14 1 0 -1.149183 2.397904 0.189669 15 1 0 -3.358613 1.143563 -0.046036 16 1 0 -2.468759 1.162125 -1.546578 17 1 0 -3.358814 -1.143693 -0.046872 18 1 0 -2.468001 -1.161843 -1.546825 19 1 0 -1.149482 -2.397800 0.190276 20 1 0 -0.039486 -1.288493 -1.898214 21 1 0 -0.039261 1.288353 -1.898328 22 8 0 1.796325 2.239709 0.000628 23 8 0 1.796121 -2.239909 0.000659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332179 0.000000 3 C 2.377227 1.457512 0.000000 4 C 2.911522 2.530033 1.530282 0.000000 5 C 2.530160 2.911727 2.543200 1.558477 0.000000 6 C 1.457497 2.377232 2.647470 2.543149 1.530251 7 C 2.653355 3.002105 2.752423 3.063241 2.659766 8 C 3.002134 2.653095 1.911653 2.659888 3.063087 9 C 3.346154 2.851299 2.637667 3.863969 4.303046 10 O 3.097700 3.097572 3.421706 4.538291 4.538199 11 C 2.851584 3.346150 3.612547 4.303116 3.863816 12 H 1.071776 2.106297 3.371232 3.972980 3.455370 13 H 2.106303 1.071776 2.198032 3.455253 3.973208 14 H 3.320353 2.153140 1.076969 2.206556 3.513255 15 H 3.405331 2.924099 2.151418 1.083661 2.176912 16 H 3.843999 3.417601 2.138070 1.082182 2.189280 17 H 2.924711 3.406182 3.268917 2.176918 1.083663 18 H 3.417564 3.843864 3.274529 2.189289 1.082179 19 H 2.153151 3.320361 3.722404 3.513239 2.206565 20 H 3.502369 3.962127 3.547131 3.465024 2.826526 21 H 3.962218 3.502199 2.400086 2.826886 3.464975 22 O 4.209985 3.428624 3.164907 4.533900 5.247542 23 O 3.428967 4.210060 4.677221 5.247586 4.533745 6 7 8 9 10 6 C 0.000000 7 C 1.912028 0.000000 8 C 2.752615 1.481123 0.000000 9 C 3.612684 2.374829 1.493704 0.000000 10 O 3.421828 2.328656 2.328697 1.392625 0.000000 11 C 2.637871 1.493644 2.374855 2.301505 1.392647 12 H 2.198001 3.335450 3.844456 3.893849 3.299911 13 H 3.371228 3.844364 3.335113 3.079029 3.299685 14 H 3.722417 3.600114 2.420248 2.843376 3.901005 15 H 3.268401 4.100031 3.663706 4.733657 5.418503 16 H 3.274924 3.289027 2.715722 4.059982 4.915582 17 H 2.151459 3.663677 4.100052 5.260527 5.418742 18 H 2.138002 2.714979 3.288270 4.671816 4.914887 19 H 1.076965 2.420581 3.600284 4.372966 3.901036 20 H 2.400346 1.073964 2.229376 3.275108 3.235590 21 H 3.547418 2.229338 1.073972 2.189870 3.235554 22 O 4.677317 3.544378 2.434737 1.191328 2.267083 23 O 3.165082 2.434697 3.544405 3.424778 2.267095 11 12 13 14 15 11 C 0.000000 12 H 3.079472 0.000000 13 H 3.893799 2.467985 0.000000 14 H 4.372893 4.229308 2.459941 0.000000 15 H 5.260292 4.393077 3.695440 2.551570 0.000000 16 H 4.672501 4.914122 4.290957 2.506588 1.744652 17 H 4.733714 3.696037 4.394049 4.181068 2.287256 18 H 4.059240 4.290974 4.913981 4.174506 2.891446 19 H 2.843512 2.459924 4.229296 4.795704 4.180593 20 H 2.189855 4.164795 4.868604 4.379521 4.512435 21 H 3.275044 4.868735 4.164509 2.612042 3.803952 22 O 3.424785 4.711116 3.337268 2.955805 5.270399 23 O 1.191329 3.337835 4.711172 5.497259 6.166146 16 17 18 19 20 16 H 0.000000 17 H 2.891040 0.000000 18 H 2.323968 1.744631 0.000000 19 H 4.174951 2.551504 2.506712 0.000000 20 H 3.468507 3.803469 2.457072 2.612364 0.000000 21 H 2.458073 4.512447 3.467823 4.379793 2.576846 22 O 4.663258 6.166452 5.670067 5.497294 4.407268 23 O 5.670712 5.270418 4.662582 2.955920 2.807198 21 22 23 21 H 0.000000 22 O 2.807221 0.000000 23 O 4.407200 4.479618 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): 1.2547651 0.9129058 0.6802235 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 829.1823393186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_IRC.chk" B after Tr= -0.000127 0.000000 0.000150 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) = -605.655558271 A.U. after 12 cycles NFock= 12 Conv=0.61D-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= 1.16D-01 5.48D-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= 1.68D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.73D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-06 2.03D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-08 2.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-10 1.56D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.62D-13 1.11D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.63D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.003268447 0.005615730 0.003944646 2 6 0.003258268 -0.005618021 0.003952129 3 6 0.037406476 -0.012668950 -0.040522101 4 6 -0.001017038 -0.000372539 0.000083298 5 6 -0.001035016 0.000380008 0.000094229 6 6 0.037430063 0.012663957 -0.040545035 7 6 -0.039569287 -0.017589304 0.035818038 8 6 -0.039554861 0.017587616 0.035797722 9 6 -0.002652690 0.000797702 0.004020772 10 8 0.002749248 -0.000001050 -0.008641393 11 6 -0.002647184 -0.000796621 0.004024727 12 1 -0.004014386 -0.000531654 0.001768294 13 1 -0.004016091 0.000532746 0.001769513 14 1 0.000791139 -0.000807671 -0.001374264 15 1 0.001189236 0.000586451 0.001719979 16 1 -0.001651522 -0.000241887 -0.000113284 17 1 0.001187352 -0.000584151 0.001724109 18 1 -0.001656065 0.000242025 -0.000113209 19 1 0.000793687 0.000807696 -0.001377663 20 1 0.001996830 0.001654507 -0.000138059 21 1 0.001997270 -0.001656151 -0.000138467 22 8 0.002870972 -0.000947773 -0.000877607 23 8 0.002875151 0.000947335 -0.000876372 ------------------------------------------------------------------- Cartesian Forces: Max 0.040545035 RMS 0.013758900 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 = 0.000007355 at pt 29 Maximum DWI gradient std dev = 0.002878386 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 2.20523 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886309 -0.664036 1.443605 2 6 0 -0.886110 0.664433 1.443409 3 6 0 -1.214014 1.319230 0.172284 4 6 0 -2.462701 0.779137 -0.534380 5 6 0 -2.462627 -0.779057 -0.534545 6 6 0 -1.214279 -1.319131 0.172666 7 6 0 0.142686 -0.746639 -0.982673 8 6 0 0.142701 0.746574 -0.982693 9 6 0 1.370435 1.150924 -0.227508 10 8 0 1.925513 -0.000098 0.324464 11 6 0 1.370325 -1.151093 -0.227505 12 1 0 -0.477919 -1.236345 2.252506 13 1 0 -0.477548 1.236868 2.252133 14 1 0 -1.145461 2.394490 0.183477 15 1 0 -3.353301 1.146137 -0.038437 16 1 0 -2.475965 1.161134 -1.547061 17 1 0 -3.353510 -1.146257 -0.039255 18 1 0 -2.475227 -1.160852 -1.547308 19 1 0 -1.145749 -2.394386 0.184069 20 1 0 -0.032014 -1.281722 -1.898631 21 1 0 -0.031787 1.281575 -1.898748 22 8 0 1.797108 2.239420 0.000358 23 8 0 1.796905 -2.239620 0.000389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328470 0.000000 3 C 2.378444 1.466983 0.000000 4 C 2.912076 2.531886 1.533067 0.000000 5 C 2.532013 2.912280 2.541939 1.558194 0.000000 6 C 1.466970 2.378447 2.638361 2.541888 1.533036 7 C 2.636756 2.989218 2.728072 3.052376 2.643771 8 C 2.989249 2.636508 1.871520 2.643892 3.052233 9 C 3.343589 2.849672 2.620599 3.863331 4.302495 10 O 3.098328 3.098204 3.408874 4.538859 4.538772 11 C 2.849953 3.343590 3.597380 4.302563 3.863186 12 H 1.071746 2.105758 3.376407 3.970927 3.451932 13 H 2.105764 1.071746 2.207926 3.451812 3.971155 14 H 3.318082 2.155873 1.077501 2.204497 3.510255 15 H 3.399886 2.918036 2.156597 1.083428 2.178484 16 H 3.847381 3.423048 2.138612 1.082414 2.188540 17 H 2.918645 3.400728 3.271210 2.178492 1.083429 18 H 3.423018 3.847252 3.270851 2.188547 1.082412 19 H 2.155888 3.318091 3.714263 3.510239 2.204510 20 H 3.504554 3.960585 3.528565 3.466491 2.832187 21 H 3.960674 3.504390 2.385006 2.832541 3.466445 22 O 4.208770 3.429671 3.153279 4.534793 5.248111 23 O 3.430010 4.208848 4.664826 5.248153 4.534646 6 7 8 9 10 6 C 0.000000 7 C 1.871873 0.000000 8 C 2.728257 1.493213 0.000000 9 C 3.597507 2.382937 1.497041 0.000000 10 O 3.408986 2.333325 2.333366 1.391990 0.000000 11 C 2.620793 1.496984 2.382962 2.302017 1.392010 12 H 2.207898 3.330367 3.844951 3.907164 3.319961 13 H 3.376402 3.844862 3.330045 3.093711 3.319744 14 H 3.714274 3.589696 2.394774 2.836388 3.896769 15 H 3.270706 4.086086 3.643254 4.727520 5.414003 16 H 3.271242 3.288687 2.710680 4.066462 4.921796 17 H 2.156641 3.643228 4.086120 5.256246 5.414245 18 H 2.138540 2.709955 3.287950 4.677104 4.921118 19 H 1.077498 2.395083 3.589857 4.366898 3.896791 20 H 2.385251 1.075087 2.232365 3.267611 3.227479 21 H 3.528841 2.232328 1.075095 2.185484 3.227442 22 O 4.664914 3.552465 2.435578 1.191132 2.266489 23 O 3.153444 2.435538 3.552491 3.424851 2.266501 11 12 13 14 15 11 C 0.000000 12 H 3.094144 0.000000 13 H 3.907122 2.473214 0.000000 14 H 4.366835 4.231957 2.462830 0.000000 15 H 5.256011 4.380920 3.677621 2.546015 0.000000 16 H 4.677774 4.916991 4.293400 2.507224 1.745247 17 H 4.727587 3.678220 4.381883 4.178753 2.292393 18 H 4.065741 4.293428 4.916863 4.171853 2.893078 19 H 2.836513 2.462821 4.231949 4.788877 4.178288 20 H 2.185471 4.175264 4.875515 4.369150 4.515060 21 H 3.267544 4.875640 4.174987 2.610462 3.809403 22 O 3.424856 4.725342 3.354051 2.952336 5.265309 23 O 1.191133 3.354611 4.725406 5.492360 6.163560 16 17 18 19 20 16 H 0.000000 17 H 2.892683 0.000000 18 H 2.321986 1.745227 0.000000 19 H 4.172291 2.545959 2.507347 0.000000 20 H 3.473333 3.808932 2.471301 2.610761 0.000000 21 H 2.472286 4.515077 3.472659 4.369409 2.563297 22 O 4.670799 6.163865 5.675383 5.492387 4.398896 23 O 5.676015 5.265338 4.670141 2.952440 2.805137 21 22 23 21 H 0.000000 22 O 2.805161 0.000000 23 O 4.398824 4.479040 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): 1.2574053 0.9153061 0.6811693 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 829.9056701603 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= 3.20D-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\Files\endo_IRC.chk" B after Tr= -0.000164 0.000000 0.000172 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) = -605.664948591 A.U. after 12 cycles NFock= 12 Conv=0.50D-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= 1.16D-01 5.42D-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= 1.67D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.33D-06 2.05D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.52D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-10 1.78D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.92D-13 1.30D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003210419 0.004455544 0.002668472 2 6 0.003200509 -0.004457850 0.002676325 3 6 0.037572008 -0.012744509 -0.040112647 4 6 -0.000401672 -0.000392473 0.000018516 5 6 -0.000419442 0.000399756 0.000029435 6 6 0.037599479 0.012741628 -0.040139705 7 6 -0.039640897 -0.016293851 0.036370198 8 6 -0.039622893 0.016290319 0.036346940 9 6 -0.003345013 0.000632430 0.004919904 10 8 0.003530778 -0.000001289 -0.009633118 11 6 -0.003339552 -0.000631225 0.004924552 12 1 -0.004264523 -0.000608533 0.001679377 13 1 -0.004266072 0.000609627 0.001680565 14 1 0.000967620 -0.000859725 -0.001543934 15 1 0.001353355 0.000617920 0.001841869 16 1 -0.001746246 -0.000227370 -0.000101369 17 1 0.001351564 -0.000615722 0.001846191 18 1 -0.001750923 0.000227567 -0.000101391 19 1 0.000970045 0.000859811 -0.001547271 20 1 0.001537255 0.001688026 0.000237649 21 1 0.001537505 -0.001689598 0.000237044 22 8 0.002981174 -0.001210848 -0.001149352 23 8 0.002985520 0.001210362 -0.001148248 ------------------------------------------------------------------- Cartesian Forces: Max 0.040139705 RMS 0.013747647 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= -0.0027134692 Current lowest Hessian eigenvalue = 0.0002365662 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006781 at pt 29 Maximum DWI gradient std dev = 0.002537834 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 2.48088 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885191 -0.662574 1.444304 2 6 0 -0.884996 0.662970 1.444111 3 6 0 -1.200575 1.314662 0.158030 4 6 0 -2.462718 0.778992 -0.534381 5 6 0 -2.462650 -0.778910 -0.534542 6 6 0 -1.200829 -1.314563 0.158401 7 6 0 0.128535 -0.752197 -0.969528 8 6 0 0.128557 0.752130 -0.969557 9 6 0 1.369104 1.151122 -0.225589 10 8 0 1.926571 -0.000098 0.321737 11 6 0 1.368997 -1.151290 -0.225584 12 1 0 -0.496459 -1.239277 2.259720 13 1 0 -0.496094 1.239805 2.259353 14 1 0 -1.140952 2.390863 0.176554 15 1 0 -3.347270 1.148822 -0.030299 16 1 0 -2.483575 1.160228 -1.547485 17 1 0 -3.347486 -1.148933 -0.031097 18 1 0 -2.482858 -1.159945 -1.547733 19 1 0 -1.141230 -2.390758 0.177132 20 1 0 -0.026533 -1.274789 -1.897380 21 1 0 -0.026305 1.274635 -1.897500 22 8 0 1.797920 2.239057 0.000011 23 8 0 1.797717 -2.239257 0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325544 0.000000 3 C 2.379797 1.475906 0.000000 4 C 2.912370 2.533199 1.536027 0.000000 5 C 2.533327 2.912573 2.540774 1.557901 0.000000 6 C 1.475895 2.379798 2.629225 2.540724 1.535997 7 C 2.619591 2.975835 2.703669 3.041131 2.627578 8 C 2.975869 2.619357 1.831525 2.627700 3.041000 9 C 3.340641 2.847307 2.603298 3.862214 4.301490 10 O 3.099199 3.099079 3.396238 4.539358 4.539275 11 C 2.847584 3.340645 3.582008 4.301556 3.862078 12 H 1.071729 2.105878 3.381640 3.968196 3.447572 13 H 2.105883 1.071728 2.217533 3.447449 3.968426 14 H 3.316034 2.158200 1.078010 2.202413 3.507136 15 H 3.393736 2.910795 2.161312 1.083193 2.180129 16 H 3.850746 3.428173 2.139794 1.082662 2.187863 17 H 2.911401 3.394568 3.273270 2.180138 1.083194 18 H 3.428149 3.850625 3.267653 2.187867 1.082659 19 H 2.158218 3.316044 3.705944 3.507120 2.202427 20 H 3.504134 3.956947 3.508324 3.465657 2.835118 21 H 3.957034 3.503976 2.367639 2.835465 3.465614 22 O 4.207674 3.430380 3.141727 4.535460 5.248459 23 O 3.430717 4.207755 4.652425 5.248499 4.535320 6 7 8 9 10 6 C 0.000000 7 C 1.831854 0.000000 8 C 2.703845 1.504327 0.000000 9 C 3.582124 2.390624 1.500546 0.000000 10 O 3.396340 2.337937 2.337977 1.391273 0.000000 11 C 2.603480 1.500491 2.390648 2.302412 1.391292 12 H 2.217509 3.325042 3.845072 3.920599 3.341021 13 H 3.381634 3.844984 3.324736 3.108338 3.340811 14 H 3.705954 3.578257 2.368684 2.828261 3.891974 15 H 3.272778 4.071516 3.622284 4.720416 5.409005 16 H 3.268038 3.288544 2.706249 4.073160 4.928462 17 H 2.161360 3.622261 4.071563 5.251124 5.409250 18 H 2.139719 2.705541 3.287827 4.682596 4.927801 19 H 1.078006 2.368969 3.578408 4.359917 3.891988 20 H 2.367866 1.076131 2.234572 3.260020 3.219305 21 H 3.508587 2.234537 1.076138 2.181218 3.219267 22 O 4.652504 3.560119 2.436757 1.190958 2.265805 23 O 3.141882 2.436716 3.560143 3.424805 2.265816 11 12 13 14 15 11 C 0.000000 12 H 3.108763 0.000000 13 H 3.920563 2.479083 0.000000 14 H 4.359863 4.234722 2.465527 0.000000 15 H 5.250888 4.367416 3.657866 2.540333 0.000000 16 H 4.683252 4.919458 4.295163 2.507870 1.745839 17 H 4.720492 3.658464 4.368371 4.176370 2.297755 18 H 4.072461 4.295203 4.919342 4.169186 2.894861 19 H 2.828374 2.465525 4.234717 4.781620 4.175914 20 H 2.181205 4.183727 4.880789 4.356619 4.515216 21 H 3.259952 4.880910 4.183460 2.605782 3.811965 22 O 3.424810 4.740176 3.371295 2.948081 5.259516 23 O 1.190958 3.371846 4.740245 5.486797 6.160430 16 17 18 19 20 16 H 0.000000 17 H 2.894477 0.000000 18 H 2.320172 1.745820 0.000000 19 H 4.169615 2.540286 2.507992 0.000000 20 H 3.476894 3.811507 2.483742 2.606058 0.000000 21 H 2.484709 4.515239 3.476229 4.356864 2.549424 22 O 4.678656 6.160734 5.681002 5.486817 4.390425 23 O 5.681620 5.259553 4.678018 2.948174 2.803266 21 22 23 21 H 0.000000 22 O 2.803294 0.000000 23 O 4.390349 4.478314 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): 1.2602604 0.9178202 0.6821455 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 830.7075338670 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= 3.22D-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\Files\endo_IRC.chk" B after Tr= -0.000203 0.000000 0.000194 Rot= 1.000000 0.000000 0.000031 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) = -605.674219537 A.U. after 12 cycles NFock= 12 Conv=0.64D-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= 1.15D-01 5.39D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-02 3.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.58D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-06 2.13D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-08 1.98D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-10 1.91D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.73D-13 1.25D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-15 7.58D-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 0.003039017 0.003373079 0.001274967 2 6 0.003029149 -0.003375458 0.001283489 3 6 0.036582337 -0.012409443 -0.038540334 4 6 0.000309780 -0.000387006 -0.000031521 5 6 0.000292728 0.000394138 -0.000020660 6 6 0.036613274 0.012409068 -0.038571176 7 6 -0.038476348 -0.014463228 0.035977250 8 6 -0.038455370 0.014457694 0.035951502 9 6 -0.004051794 0.000459263 0.005719473 10 8 0.004267144 -0.000001455 -0.010508274 11 6 -0.004046761 -0.000458064 0.005724929 12 1 -0.004417075 -0.000655983 0.001524411 13 1 -0.004418503 0.000657013 0.001525620 14 1 0.001130629 -0.000878868 -0.001674557 15 1 0.001491974 0.000621036 0.001921989 16 1 -0.001794449 -0.000198499 -0.000077490 17 1 0.001490394 -0.000618962 0.001926526 18 1 -0.001799255 0.000198723 -0.000077562 19 1 0.001132961 0.000879062 -0.001677842 20 1 0.001027308 0.001662701 0.000589633 21 1 0.001027460 -0.001664243 0.000588745 22 8 0.003010415 -0.001460735 -0.001415046 23 8 0.003014985 0.001460168 -0.001414068 ------------------------------------------------------------------- Cartesian Forces: Max 0.038571176 RMS 0.013353977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 29 Maximum DWI gradient std dev = 0.002317522 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 2.75652 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884114 -0.661439 1.444498 2 6 0 -0.883923 0.661835 1.444308 3 6 0 -1.187168 1.310110 0.143989 4 6 0 -2.462457 0.778847 -0.534396 5 6 0 -2.462395 -0.778763 -0.534553 6 6 0 -1.187411 -1.310011 0.144348 7 6 0 0.114464 -0.757219 -0.956176 8 6 0 0.114494 0.757150 -0.956215 9 6 0 1.367462 1.151264 -0.223318 10 8 0 1.927868 -0.000098 0.318672 11 6 0 1.367356 -1.151432 -0.223311 12 1 0 -0.516199 -1.242488 2.266448 13 1 0 -0.515840 1.243021 2.266086 14 1 0 -1.135596 2.387068 0.168881 15 1 0 -3.340460 1.151567 -0.021569 16 1 0 -2.491600 1.159446 -1.547807 17 1 0 -3.340683 -1.151669 -0.022347 18 1 0 -2.490905 -1.159162 -1.548055 19 1 0 -1.135864 -2.386962 0.169444 20 1 0 -0.023101 -1.267750 -1.894537 21 1 0 -0.022873 1.267590 -1.894661 22 8 0 1.798760 2.238611 -0.000422 23 8 0 1.798559 -2.238812 -0.000390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323274 0.000000 3 C 2.381212 1.484267 0.000000 4 C 2.912320 2.533915 1.539092 0.000000 5 C 2.534044 2.912522 2.539687 1.557610 0.000000 6 C 1.484258 2.381213 2.620121 2.539638 1.539064 7 C 2.601839 2.961894 2.679265 3.029508 2.611213 8 C 2.961931 2.601621 1.791798 2.611337 3.029387 9 C 3.337229 2.844161 2.585785 3.860536 4.299962 10 O 3.100339 3.100223 3.383876 4.539762 4.539684 11 C 2.844433 3.337237 3.566468 4.300025 3.860408 12 H 1.071719 2.106557 3.386855 3.964649 3.442140 13 H 2.106561 1.071719 2.226764 3.442015 3.964878 14 H 3.314188 2.160205 1.078480 2.200348 3.503955 15 H 3.386736 2.902276 2.165459 1.082959 2.181816 16 H 3.854027 3.432928 2.141592 1.082916 2.187279 17 H 2.902876 3.387557 3.275004 2.181827 1.082960 18 H 3.432911 3.853914 3.264973 2.187280 1.082914 19 H 2.160224 3.314199 3.697516 3.503939 2.200364 20 H 3.501158 3.951227 3.486546 3.462514 2.835282 21 H 3.951313 3.501008 2.348082 2.835624 3.462474 22 O 4.206650 3.430781 3.130294 4.535858 5.248551 23 O 3.431114 4.206734 4.640071 5.248589 4.535726 6 7 8 9 10 6 C 0.000000 7 C 1.792096 0.000000 8 C 2.679431 1.514369 0.000000 9 C 3.566570 2.397789 1.504125 0.000000 10 O 3.383966 2.342415 2.342453 1.390483 0.000000 11 C 2.585953 1.504073 2.397811 2.302695 1.390499 12 H 2.226744 3.319417 3.844722 3.934102 3.363158 13 H 3.386849 3.844634 3.319129 3.122880 3.362957 14 H 3.697523 3.565802 2.342051 2.818924 3.886620 15 H 3.274525 4.056286 3.600811 4.712243 5.403461 16 H 3.265351 3.288647 2.702509 4.080037 4.935584 17 H 2.165512 3.600787 4.056347 5.245047 5.403707 18 H 2.141514 2.701818 3.287952 4.688282 4.934942 19 H 1.078477 2.342308 3.565943 4.352005 3.886624 20 H 2.348287 1.077073 2.235979 3.252425 3.211155 21 H 3.486794 2.235948 1.077079 2.177143 3.211116 22 O 4.640139 3.567257 2.438241 1.190809 2.265019 23 O 3.130437 2.438201 3.567277 3.424639 2.265030 11 12 13 14 15 11 C 0.000000 12 H 3.123295 0.000000 13 H 3.934073 2.485509 0.000000 14 H 4.351961 4.237584 2.468038 0.000000 15 H 5.244811 4.352353 3.635960 2.534593 0.000000 16 H 4.688922 4.921386 4.296090 2.508550 1.746433 17 H 4.712327 3.636556 4.353298 4.173924 2.303236 18 H 4.079361 4.296142 4.921284 4.166591 2.896786 19 H 2.819026 2.468042 4.237583 4.774031 4.173478 20 H 2.177130 4.190176 4.884418 4.342008 4.512868 21 H 3.252355 4.884536 4.189920 2.597997 3.811604 22 O 3.424643 4.755606 3.389046 2.942983 5.252971 23 O 1.190809 3.389590 4.755682 5.480574 6.156674 16 17 18 19 20 16 H 0.000000 17 H 2.896415 0.000000 18 H 2.318608 1.746415 0.000000 19 H 4.167011 2.534553 2.508672 0.000000 20 H 3.479223 3.811157 2.494373 2.598248 0.000000 21 H 2.495320 4.512897 3.478569 4.342238 2.535340 22 O 4.686811 6.156977 5.686937 5.480584 4.381943 23 O 5.687541 5.253016 4.686194 2.943065 2.801642 21 22 23 21 H 0.000000 22 O 2.801673 0.000000 23 O 4.381864 4.477423 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): 1.2633535 0.9204599 0.6831571 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 831.5959435564 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= 3.22D-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\Files\endo_IRC.chk" B after Tr= -0.000244 0.000000 0.000213 Rot= 1.000000 0.000000 0.000026 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) = -605.683128903 A.U. after 12 cycles NFock= 12 Conv=0.46D-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= 1.15D-01 5.40D-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= 1.63D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.51D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-06 2.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-08 1.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-10 1.95D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.22D-13 1.11D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.62D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.002750467 0.002427280 -0.000126625 2 6 0.002740401 -0.002429763 -0.000117170 3 6 0.034494239 -0.011669353 -0.035917340 4 6 0.001064881 -0.000354767 -0.000052262 5 6 0.001049043 0.000361788 -0.000041526 6 6 0.034527831 0.011671670 -0.035951221 7 6 -0.036155503 -0.012245684 0.034662553 8 6 -0.036132520 0.012238219 0.034635068 9 6 -0.004705203 0.000291460 0.006368665 10 8 0.004925001 -0.000001549 -0.011242989 11 6 -0.004700944 -0.000290431 0.006375001 12 1 -0.004467295 -0.000669003 0.001317535 13 1 -0.004468648 0.000669900 0.001318820 14 1 0.001260877 -0.000861145 -0.001751334 15 1 0.001594465 0.000593933 0.001954454 16 1 -0.001792482 -0.000157466 -0.000042105 17 1 0.001593209 -0.000592001 0.001959209 18 1 -0.001797393 0.000157684 -0.000042170 19 1 0.001263146 0.000861483 -0.001754573 20 1 0.000525702 0.001588645 0.000882684 21 1 0.000525848 -0.001590212 0.000881473 22 8 0.002950017 -0.001687304 -0.001658510 23 8 0.002954861 0.001686614 -0.001657636 ------------------------------------------------------------------- Cartesian Forces: Max 0.036155503 RMS 0.012607257 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 = 0.000006143 at pt 29 Maximum DWI gradient std dev = 0.002224736 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 3.03216 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883105 -0.660577 1.444149 2 6 0 -0.882918 0.660971 1.443963 3 6 0 -1.173865 1.305614 0.130209 4 6 0 -2.461872 0.778710 -0.534411 5 6 0 -2.461817 -0.778623 -0.534564 6 6 0 -1.174094 -1.305513 0.130554 7 6 0 0.100550 -0.761651 -0.942601 8 6 0 0.100590 0.761579 -0.942652 9 6 0 1.365463 1.151350 -0.220663 10 8 0 1.929442 -0.000099 0.315193 11 6 0 1.365359 -1.151517 -0.220654 12 1 0 -0.537303 -1.245931 2.272612 13 1 0 -0.536951 1.246467 2.272257 14 1 0 -1.129353 2.383169 0.160455 15 1 0 -3.332801 1.154307 -0.012186 16 1 0 -2.500056 1.158834 -1.547973 17 1 0 -3.333030 -1.154400 -0.012940 18 1 0 -2.499384 -1.158549 -1.548221 19 1 0 -1.129610 -2.383061 0.161003 20 1 0 -0.021695 -1.260620 -1.890203 21 1 0 -0.021466 1.260452 -1.890334 22 8 0 1.799627 2.238071 -0.000953 23 8 0 1.799428 -2.238272 -0.000921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321548 0.000000 3 C 2.382622 1.492034 0.000000 4 C 2.911830 2.533954 1.542177 0.000000 5 C 2.534082 2.912031 2.538658 1.557333 0.000000 6 C 1.492028 2.382622 2.611127 2.538610 1.542150 7 C 2.583480 2.947330 2.654928 3.017505 2.594707 8 C 2.947371 2.583281 1.752495 2.594835 3.017397 9 C 3.333277 2.840188 2.568092 3.858211 4.297837 10 O 3.101805 3.101694 3.371887 4.540046 4.539972 11 C 2.840454 3.333289 3.550811 4.297897 3.858091 12 H 1.071713 2.107697 3.391974 3.960116 3.435457 13 H 2.107701 1.071713 2.235515 3.435331 3.960346 14 H 3.312537 2.161964 1.078898 2.198348 3.500777 15 H 3.378717 2.892349 2.168911 1.082732 2.183508 16 H 3.857146 3.437249 2.143973 1.083171 2.186824 17 H 2.892940 3.379525 3.276301 2.183520 1.082733 18 H 3.437239 3.857044 3.262856 2.186822 1.083170 19 H 2.161985 3.312548 3.689069 3.500760 2.198365 20 H 3.495709 3.943461 3.463397 3.457095 2.832715 21 H 3.943545 3.495570 2.326512 2.833052 3.457058 22 O 4.205655 3.430900 3.119028 4.535933 5.248342 23 O 3.431229 4.205744 4.627828 5.248378 4.535808 6 7 8 9 10 6 C 0.000000 7 C 1.752759 0.000000 8 C 2.655081 1.523230 0.000000 9 C 3.550898 2.404324 1.507678 0.000000 10 O 3.371963 2.346669 2.346706 1.389622 0.000000 11 C 2.568245 1.507630 2.404342 2.302867 1.389635 12 H 2.235501 3.313455 3.843816 3.947645 3.386506 13 H 3.391968 3.843730 3.313187 3.137336 3.386314 14 H 3.689075 3.552364 2.314986 2.808334 3.880739 15 H 3.275837 4.040355 3.578852 4.702889 5.397318 16 H 3.263225 3.289056 2.699553 4.087059 4.943174 17 H 2.168970 3.578825 4.040431 5.237888 5.397564 18 H 2.143894 2.698882 3.288385 4.694155 4.942553 19 H 1.078896 2.315212 3.552493 4.343170 3.880733 20 H 2.326692 1.077897 2.236537 3.244869 3.203065 21 H 3.463627 2.236512 1.077902 2.173310 3.203027 22 O 4.627883 3.573779 2.439990 1.190686 2.264113 23 O 3.119159 2.439950 3.573795 3.424346 2.264123 11 12 13 14 15 11 C 0.000000 12 H 3.137740 0.000000 13 H 3.947622 2.492398 0.000000 14 H 4.343137 4.240530 2.470372 0.000000 15 H 5.237652 4.335464 3.611641 2.528852 0.000000 16 H 4.694778 4.922617 4.296000 2.509292 1.747033 17 H 4.702979 3.612231 4.336398 4.171409 2.308706 18 H 4.086408 4.296064 4.922530 4.164172 2.898843 19 H 2.808422 2.470382 4.240532 4.766230 4.170973 20 H 2.173297 4.194651 4.886415 4.325425 4.508020 21 H 3.244798 4.886529 4.194411 2.587207 3.808366 22 O 3.424349 4.771647 3.407398 2.937010 5.245617 23 O 1.190686 3.407933 4.771731 5.473711 6.152194 16 17 18 19 20 16 H 0.000000 17 H 2.898486 0.000000 18 H 2.317383 1.747017 0.000000 19 H 4.164582 2.528818 2.509414 0.000000 20 H 3.480396 3.807930 2.503261 2.587430 0.000000 21 H 2.504186 4.508056 3.479754 4.325639 2.521072 22 O 4.695242 6.152493 5.693204 5.473712 4.373479 23 O 5.693791 5.245669 4.694648 2.937081 2.800299 21 22 23 21 H 0.000000 22 O 2.800335 0.000000 23 O 4.373397 4.476343 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): 1.2667097 0.9232370 0.6842087 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 832.5789392880 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= 3.21D-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\Files\endo_IRC.chk" B after Tr= -0.000285 0.000000 0.000231 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) = -605.691449654 A.U. after 12 cycles NFock= 12 Conv=0.70D-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= 1.15D-01 5.51D-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= 1.60D-02 4.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.43D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.15D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-08 1.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-10 1.91D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.68D-13 1.03D-07. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 463 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002333266 0.001637805 -0.001439736 2 6 0.002322795 -0.001640397 -0.001429168 3 6 0.031355032 -0.010527690 -0.032327511 4 6 0.001807381 -0.000296422 -0.000030769 5 6 0.001793220 0.000303372 -0.000020222 6 6 0.031390046 0.010532654 -0.032363256 7 6 -0.032744341 -0.009768626 0.032422766 8 6 -0.032720671 0.009759544 0.032394635 9 6 -0.005230232 0.000135150 0.006819569 10 8 0.005479270 -0.000001580 -0.011807989 11 6 -0.005227013 -0.000134468 0.006826804 12 1 -0.004408266 -0.000643904 0.001072799 13 1 -0.004409599 0.000644602 0.001074211 14 1 0.001339914 -0.000804303 -0.001760808 15 1 0.001649586 0.000535822 0.001932895 16 1 -0.001736743 -0.000107034 0.000003521 17 1 0.001648759 -0.000534035 0.001937845 18 1 -0.001741716 0.000107206 0.000003528 19 1 0.001342127 0.000804798 -0.001763987 20 1 0.000085146 0.001477313 0.001090659 21 1 0.000085345 -0.001478951 0.001089146 22 8 0.002790770 -0.001878820 -0.001862872 23 8 0.002795926 0.001877964 -0.001862061 ------------------------------------------------------------------- Cartesian Forces: Max 0.032744341 RMS 0.011528268 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 = 0.000006087 at pt 29 Maximum DWI gradient std dev = 0.002285834 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 3.30779 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882207 -0.659939 1.443206 2 6 0 -0.882025 0.660333 1.443026 3 6 0 -1.160757 1.301232 0.116753 4 6 0 -2.460906 0.778589 -0.534406 5 6 0 -2.460857 -0.778498 -0.534554 6 6 0 -1.160970 -1.301128 0.117082 7 6 0 0.086893 -0.765423 -0.928783 8 6 0 0.086944 0.765347 -0.928845 9 6 0 1.363060 1.151378 -0.217577 10 8 0 1.931352 -0.000099 0.311187 11 6 0 1.362957 -1.151545 -0.217564 12 1 0 -0.560027 -1.249549 2.278142 13 1 0 -0.559681 1.250089 2.277795 14 1 0 -1.122196 2.379245 0.151284 15 1 0 -3.324204 1.156955 -0.002059 16 1 0 -2.508971 1.158449 -1.547911 17 1 0 -3.324436 -1.157040 -0.002787 18 1 0 -2.508325 -1.158163 -1.548160 19 1 0 -1.122442 -2.379134 0.151816 20 1 0 -0.022206 -1.253356 -1.884495 21 1 0 -0.021975 1.253179 -1.884635 22 8 0 1.800516 2.237418 -0.001601 23 8 0 1.800318 -2.237619 -0.001569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320272 0.000000 3 C 2.383960 1.499148 0.000000 4 C 2.910774 2.533197 1.545170 0.000000 5 C 2.533324 2.910974 2.537664 1.557087 0.000000 6 C 1.499146 2.383960 2.602361 2.537616 1.545147 7 C 2.564491 2.932074 2.630749 3.005127 2.578104 8 C 2.932119 2.564313 1.713828 2.578236 3.005031 9 C 3.328707 2.835336 2.550272 3.855135 4.295025 10 O 3.103702 3.103597 3.360418 4.540189 4.540119 11 C 2.835594 3.328723 3.535112 4.295083 3.855023 12 H 1.071708 2.109206 3.396906 3.954379 3.427289 13 H 2.109211 1.071708 2.243660 3.427162 3.954610 14 H 3.311087 2.163547 1.079254 2.196455 3.497674 15 H 3.369458 2.880824 2.171505 1.082515 2.185155 16 H 3.860010 3.441043 2.146899 1.083419 2.186543 17 H 2.881404 3.370250 3.277026 2.185168 1.082515 18 H 3.441040 3.859919 3.261365 2.186539 1.083418 19 H 2.163569 3.311099 3.680732 3.497656 2.196472 20 H 3.487885 3.933686 3.439072 3.449464 2.827517 21 H 3.933770 3.487761 2.303190 2.827850 3.449431 22 O 4.204658 3.430768 3.107988 4.535613 5.247770 23 O 3.431092 4.204752 4.615781 5.247805 4.535496 6 7 8 9 10 6 C 0.000000 7 C 1.714052 0.000000 8 C 2.630888 1.530770 0.000000 9 C 3.535181 2.410091 1.511090 0.000000 10 O 3.360477 2.350590 2.350623 1.388685 0.000000 11 C 2.550406 1.511046 2.410104 2.302922 1.388696 12 H 2.243652 3.307152 3.842284 3.961228 3.411305 13 H 3.396902 3.842198 3.306908 3.151754 3.411123 14 H 3.680736 3.537991 2.287655 2.796465 3.874404 15 H 3.276577 4.023673 3.556434 4.692220 5.390526 16 H 3.261722 3.289850 2.697508 4.094199 4.951257 17 H 2.171570 3.556403 4.023763 5.229488 5.390769 18 H 2.146820 2.696856 3.289204 4.700218 4.950658 19 H 1.079252 2.287848 3.538107 4.333437 3.874385 20 H 2.303340 1.078595 2.236144 3.237333 3.195006 21 H 3.439282 2.236126 1.078599 2.169739 3.194969 22 O 4.615820 3.579556 2.441947 1.190587 2.263059 23 O 3.108106 2.441907 3.579567 3.423909 2.263069 11 12 13 14 15 11 C 0.000000 12 H 3.152145 0.000000 13 H 3.961212 2.499639 0.000000 14 H 4.333418 4.243549 2.472542 0.000000 15 H 5.229254 4.316394 3.584549 2.523162 0.000000 16 H 4.700821 4.922959 4.294666 2.510130 1.747646 17 H 4.692314 3.585130 4.317313 4.168801 2.313995 18 H 4.093575 4.294742 4.922888 4.162057 2.901010 19 H 2.796538 2.472557 4.243553 4.758378 4.168376 20 H 2.169724 4.197239 4.886796 4.306990 4.500707 21 H 3.237261 4.886907 4.197017 2.573612 3.802377 22 O 3.423911 4.788354 3.426514 2.930143 5.237381 23 O 1.190586 3.427039 4.788445 5.466250 6.146858 16 17 18 19 20 16 H 0.000000 17 H 2.900669 0.000000 18 H 2.316612 1.747632 0.000000 19 H 4.162454 2.523131 2.510250 0.000000 20 H 3.480531 3.801951 2.510572 2.573802 0.000000 21 H 2.511475 4.500750 3.479903 4.307186 2.506535 22 O 4.703927 6.147152 5.699818 5.466239 4.364987 23 O 5.700388 5.237438 4.703358 2.930202 2.799246 21 22 23 21 H 0.000000 22 O 2.799289 0.000000 23 O 4.364901 4.475037 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): 1.2703611 0.9261637 0.6853038 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 833.6653086487 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= 3.20D-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\Files\endo_IRC.chk" B after Tr= -0.000328 0.000000 0.000249 Rot= 1.000000 0.000000 0.000017 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) = -605.698963735 A.U. after 12 cycles NFock= 12 Conv=0.68D-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= 1.15D-01 5.34D-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= 1.58D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-06 2.13D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-08 1.68D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-10 1.64D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.27D-13 9.22D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.00D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001768350 0.001001859 -0.002571233 2 6 0.001757334 -0.001004557 -0.002559520 3 6 0.027209556 -0.008988267 -0.027839473 4 6 0.002473534 -0.000214349 0.000044761 5 6 0.002461444 0.000221258 0.000055065 6 6 0.027244278 0.008995548 -0.027875422 7 6 -0.028299063 -0.007150158 0.029234470 8 6 -0.028276379 0.007140037 0.029207183 9 6 -0.005542612 -0.000009384 0.007020744 10 8 0.005912332 -0.000001565 -0.012162762 11 6 -0.005540573 0.000009548 0.007028815 12 1 -0.004229539 -0.000577560 0.000804034 13 1 -0.004230910 0.000577998 0.000805611 14 1 0.001350203 -0.000707495 -0.001690621 15 1 0.001644377 0.000446876 0.001849628 16 1 -0.001623143 -0.000050679 0.000057329 17 1 0.001644062 -0.000445225 0.001854713 18 1 -0.001628106 0.000050764 0.000057482 19 1 0.001352331 0.000708137 -0.001693691 20 1 -0.000249095 0.001338710 0.001195115 21 1 -0.000248838 -0.001340432 0.001193389 22 8 0.002522489 -0.002019403 -0.002008214 23 8 0.002527966 0.002018338 -0.002007403 ------------------------------------------------------------------- Cartesian Forces: Max 0.029234470 RMS 0.010133102 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 = 0.000006164 at pt 19 Maximum DWI gradient std dev = 0.002561287 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.58341 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881508 -0.659489 1.441590 2 6 0 -0.881331 0.659881 1.441416 3 6 0 -1.147976 1.297057 0.103717 4 6 0 -2.459480 0.778495 -0.534344 5 6 0 -2.459436 -0.778400 -0.534487 6 6 0 -1.148171 -1.296949 0.104028 7 6 0 0.073639 -0.768433 -0.914698 8 6 0 0.073701 0.768351 -0.914775 9 6 0 1.360194 1.151336 -0.213983 10 8 0 1.933704 -0.000100 0.306467 11 6 0 1.360092 -1.151503 -0.213965 12 1 0 -0.584774 -1.253269 2.282967 13 1 0 -0.584437 1.253811 2.282630 14 1 0 -1.114114 2.375406 0.141389 15 1 0 -3.314553 1.159390 0.008945 16 1 0 -2.518392 1.158366 -1.547522 17 1 0 -3.314786 -1.159464 0.008249 18 1 0 -2.517776 -1.158081 -1.547770 19 1 0 -1.114347 -2.375291 0.141903 20 1 0 -0.024418 -1.245842 -1.877535 21 1 0 -0.024186 1.245653 -1.877685 22 8 0 1.801418 2.236622 -0.002391 23 8 0 1.801222 -2.236824 -0.002358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319370 0.000000 3 C 2.385158 1.505500 0.000000 4 C 2.908970 2.531451 1.547924 0.000000 5 C 2.531576 2.909168 2.536681 1.556895 0.000000 6 C 1.505502 2.385161 2.594005 2.536634 1.547904 7 C 2.544852 2.916046 2.606868 2.992381 2.561470 8 C 2.916094 2.544697 1.676111 2.561607 2.992297 9 C 3.323437 2.829542 2.532407 3.851175 4.291407 10 O 3.106238 3.106140 3.349698 4.540180 4.540114 11 C 2.829790 3.323458 3.519485 4.291464 3.851069 12 H 1.071700 2.110995 3.401542 3.947129 3.417295 13 H 2.110999 1.071700 2.251024 3.417170 3.947360 14 H 3.309867 2.165014 1.079539 2.194710 3.494738 15 H 3.358646 2.867412 2.173014 1.082310 2.186681 16 H 3.862483 3.444155 2.150318 1.083653 2.186500 17 H 2.867976 3.359417 3.276992 2.186696 1.082310 18 H 3.444160 3.862404 3.260592 2.186494 1.083652 19 H 2.165035 3.309879 3.672700 3.494718 2.194727 20 H 3.477787 3.921927 3.413806 3.439713 2.819856 21 H 3.922009 3.477679 2.278486 2.820187 3.439683 22 O 4.203645 3.430427 3.097251 4.534794 5.246747 23 O 3.430745 4.203745 4.604056 5.246783 4.534685 6 7 8 9 10 6 C 0.000000 7 C 1.676291 0.000000 8 C 2.606989 1.536784 0.000000 9 C 3.519535 2.414899 1.514217 0.000000 10 O 3.349739 2.354023 2.354052 1.387655 0.000000 11 C 2.532520 1.514177 2.414907 2.302839 1.387664 12 H 2.251022 3.300552 3.840064 3.974894 3.437982 13 H 3.401541 3.839980 3.300335 3.166254 3.437812 14 H 3.672703 3.522755 2.260313 2.783315 3.867749 15 H 3.276561 4.006178 3.533615 4.680067 5.383042 16 H 3.260934 3.291146 2.696558 4.101440 4.959887 17 H 2.173084 3.533576 4.006281 5.219638 5.383280 18 H 2.150241 2.695930 3.290528 4.706490 4.959314 19 H 1.079537 2.260467 3.522856 4.322859 3.867717 20 H 2.278601 1.079161 2.234616 3.229708 3.186845 21 H 3.413994 2.234604 1.079164 2.166404 3.186809 22 O 4.604077 3.584394 2.444028 1.190502 2.261818 23 O 3.097354 2.443989 3.584398 3.423290 2.261826 11 12 13 14 15 11 C 0.000000 12 H 3.166628 0.000000 13 H 3.974886 2.507080 0.000000 14 H 4.322854 4.246627 2.474560 0.000000 15 H 5.219408 4.294624 3.554166 2.517572 0.000000 16 H 4.707070 4.922145 4.291778 2.511096 1.748274 17 H 4.680163 3.554730 4.295522 4.166053 2.318854 18 H 4.100846 4.291865 4.922091 4.160415 2.903254 19 H 2.783370 2.474579 4.246634 4.750698 4.165639 20 H 2.166387 4.198075 4.885576 4.286832 4.490984 21 H 3.229636 4.885683 4.197876 2.557527 3.793855 22 O 3.423292 4.805842 3.446671 2.922372 5.228166 23 O 1.190502 3.447183 4.805941 5.458252 6.140485 16 17 18 19 20 16 H 0.000000 17 H 2.902930 0.000000 18 H 2.316447 1.748262 0.000000 19 H 4.160797 2.517544 2.511216 0.000000 20 H 3.479803 3.793436 2.516601 2.557680 0.000000 21 H 2.517477 4.491034 3.479192 4.287006 2.491495 22 O 4.712836 6.140770 5.706807 5.458228 4.356305 23 O 5.707356 5.228226 4.712296 2.922418 2.798445 21 22 23 21 H 0.000000 22 O 2.798495 0.000000 23 O 4.356215 4.473446 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): 1.2743532 0.9292521 0.6864439 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 834.8652023890 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= 3.17D-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\Files\endo_IRC.chk" B after Tr= -0.000373 0.000000 0.000269 Rot= 1.000000 0.000000 0.000014 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) = -605.705459956 A.U. after 12 cycles NFock= 12 Conv=0.63D-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= 1.15D-01 4.38D-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= 1.56D-02 4.60D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-06 2.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-08 1.83D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 1.32D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.02D-13 8.35D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.86D-15 6.09D-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 0.001029159 0.000505948 -0.003417999 2 6 0.001017579 -0.000508743 -0.003405325 3 6 0.022122556 -0.007064803 -0.022532006 4 6 0.002984393 -0.000112528 0.000184377 5 6 0.002974656 0.000119406 0.000194425 6 6 0.022154734 0.007073711 -0.022565970 7 6 -0.022886927 -0.004520443 0.025069779 8 6 -0.022867259 0.004510163 0.025045287 9 6 -0.005542058 -0.000146132 0.006907685 10 8 0.006213082 -0.000001516 -0.012245582 11 6 -0.005541167 0.000145651 0.006916406 12 1 -0.003915264 -0.000466765 0.000525176 13 1 -0.003916733 0.000466888 0.000526925 14 1 0.001275004 -0.000571719 -0.001529306 15 1 0.001562896 0.000328672 0.001694410 16 1 -0.001446638 0.000006794 0.000116051 17 1 0.001563143 -0.000327127 0.001699523 18 1 -0.001451480 -0.000006837 0.000116435 19 1 0.001276961 0.000572463 -0.001532173 20 1 -0.000439998 0.001178544 0.001183979 21 1 -0.000439747 -0.001180311 0.001182209 22 8 0.002133674 -0.002084697 -0.002067610 23 8 0.002139435 0.002083381 -0.002066699 ------------------------------------------------------------------- Cartesian Forces: Max 0.025069779 RMS 0.008441916 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 = 0.000006288 at pt 19 Maximum DWI gradient std dev = 0.003180198 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 = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 3.85899 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881188 -0.659200 1.439171 2 6 0 -0.881020 0.659590 1.439005 3 6 0 -1.135738 1.293248 0.091270 4 6 0 -2.457473 0.778445 -0.534154 5 6 0 -2.457435 -0.778346 -0.534291 6 6 0 -1.135914 -1.293134 0.091560 7 6 0 0.061035 -0.770518 -0.900326 8 6 0 0.061108 0.770430 -0.900416 9 6 0 1.356801 1.151196 -0.209759 10 8 0 1.936714 -0.000101 0.300705 11 6 0 1.356699 -1.151364 -0.209736 12 1 0 -0.612209 -1.256966 2.287015 13 1 0 -0.611883 1.257508 2.286692 14 1 0 -1.105122 2.371831 0.130826 15 1 0 -3.303706 1.161406 0.021024 16 1 0 -2.528387 1.158698 -1.546646 17 1 0 -3.303935 -1.161469 0.020367 18 1 0 -2.527807 -1.158414 -1.546891 19 1 0 -1.105341 -2.371710 0.131319 20 1 0 -0.027940 -1.237865 -1.869446 21 1 0 -0.027706 1.237663 -1.869609 22 8 0 1.802310 2.235640 -0.003361 23 8 0 1.802118 -2.235842 -0.003328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318789 0.000000 3 C 2.386144 1.510892 0.000000 4 C 2.906115 2.528376 1.550213 0.000000 5 C 2.528497 2.906310 2.535688 1.556792 0.000000 6 C 1.510898 2.386149 2.586382 2.535641 1.550197 7 C 2.524564 2.899163 2.583537 2.979304 2.544943 8 C 2.899212 2.524437 1.639884 2.545086 2.979231 9 C 3.317393 2.822754 2.514667 3.846149 4.286823 10 O 3.109838 3.109750 3.340146 4.540045 4.539981 11 C 2.822988 3.317421 3.504137 4.286878 3.846049 12 H 1.071688 2.112952 3.405726 3.937879 3.404952 13 H 2.112956 1.071688 2.257339 3.404831 3.938109 14 H 3.308937 2.166409 1.079743 2.193156 3.492098 15 H 3.345793 2.851648 2.173109 1.082124 2.187964 16 H 3.864339 3.446308 2.154146 1.083864 2.186787 17 H 2.852189 3.346537 3.275934 2.187981 1.082124 18 H 3.446321 3.864274 3.260686 2.186780 1.083864 19 H 2.166429 3.308949 3.665304 3.492076 2.193171 20 H 3.465520 3.908187 3.387942 3.427993 2.810025 21 H 3.908266 3.465434 2.252969 2.810353 3.427965 22 O 4.202637 3.429958 3.086938 4.533311 5.245134 23 O 3.430268 4.202746 4.592867 5.245171 4.533211 6 7 8 9 10 6 C 0.000000 7 C 1.640016 0.000000 8 C 2.583637 1.540949 0.000000 9 C 3.504165 2.418446 1.516843 0.000000 10 O 3.340168 2.356733 2.356758 1.386491 0.000000 11 C 2.514756 1.516807 2.418448 2.302560 1.386497 12 H 2.257343 3.293787 3.837110 3.988750 3.467297 13 H 3.405728 3.837029 3.293603 3.181083 3.467142 14 H 3.665305 3.506788 2.233392 2.768937 3.861048 15 H 3.275525 3.987819 3.510539 4.666229 5.374879 16 H 3.261009 3.293132 2.697008 4.108773 4.969170 17 H 2.173182 3.510491 3.987931 5.208056 5.375107 18 H 2.154074 2.696408 3.292545 4.713004 4.968626 19 H 1.079742 2.233504 3.506869 4.311537 3.861001 20 H 2.253044 1.079594 2.231635 3.221751 3.178283 21 H 3.388103 2.231631 1.079596 2.163201 3.178249 22 O 4.592866 3.587976 2.446085 1.190419 2.260322 23 O 3.087027 2.446047 3.587974 3.422419 2.260330 11 12 13 14 15 11 C 0.000000 12 H 3.181433 0.000000 13 H 3.988751 2.514474 0.000000 14 H 4.311549 4.249740 2.476441 0.000000 15 H 5.207833 4.269355 3.519715 2.512162 0.000000 16 H 4.713557 4.919769 4.286867 2.512228 1.748918 17 H 4.666322 3.520257 4.270225 4.163076 2.322875 18 H 4.108214 4.286964 4.919735 4.159495 2.905502 19 H 2.768972 2.476462 4.249748 4.743542 4.162677 20 H 2.163180 4.197369 4.882761 4.265127 4.478952 21 H 3.221678 4.882862 4.197200 2.539468 3.783184 22 O 3.422420 4.824316 3.468345 2.913712 5.217852 23 O 1.190418 3.468839 4.824426 5.449835 6.132807 16 17 18 19 20 16 H 0.000000 17 H 2.905199 0.000000 18 H 2.317112 1.748908 0.000000 19 H 4.159857 2.512132 2.512346 0.000000 20 H 3.478498 3.782773 2.521842 2.539578 0.000000 21 H 2.522686 4.479009 3.477907 4.265277 2.475528 22 O 4.721914 6.133079 5.714193 5.449794 4.347105 23 O 5.714719 5.217913 4.721407 2.913745 2.797761 21 22 23 21 H 0.000000 22 O 2.797821 0.000000 23 O 4.347010 4.471483 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): 1.2787530 0.9325089 0.6876232 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 836.1894837456 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= 3.14D-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\Files\endo_IRC.chk" B after Tr= -0.000422 0.000000 0.000293 Rot= 1.000000 0.000000 0.000012 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) = -605.710740446 A.U. after 12 cycles NFock= 12 Conv=0.60D-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= 1.16D-01 4.36D-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= 1.54D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-06 2.25D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-08 1.96D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-10 1.30D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.89D-13 8.43D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.000083800 0.000133947 -0.003845292 2 6 0.000071839 -0.000136832 -0.003832186 3 6 0.016235765 -0.004807637 -0.016548321 4 6 0.003231198 0.000002343 0.000391495 5 6 0.003223906 0.000004471 0.000401339 6 6 0.016262623 0.004817022 -0.016577611 7 6 -0.016644726 -0.002062722 0.019933606 8 6 -0.016630355 0.002053482 0.019914299 9 6 -0.005098827 -0.000279174 0.006387916 10 8 0.006376265 -0.000001439 -0.011954871 11 6 -0.005098805 0.000278006 0.006396891 12 1 -0.003441629 -0.000308351 0.000251253 13 1 -0.003443242 0.000308122 0.000253123 14 1 0.001098798 -0.000401531 -0.001266982 15 1 0.001384914 0.000186292 0.001453146 16 1 -0.001201227 0.000057676 0.000174036 17 1 0.001385713 -0.000184798 0.001458106 18 1 -0.001205785 -0.000057886 0.000174748 19 1 0.001100433 0.000402292 -0.001269494 20 1 -0.000461015 0.000994931 0.001052036 21 1 -0.000460903 -0.000996620 0.001050472 22 8 0.001612666 -0.002033582 -0.001999438 23 8 0.001618595 0.002031989 -0.001998273 ------------------------------------------------------------------- Cartesian Forces: Max 0.019933606 RMS 0.006499020 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 = 0.000006271 at pt 28 Maximum DWI gradient std dev = 0.004452807 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 = 0.27550 NET REACTION COORDINATE UP TO THIS POINT = 4.13449 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881688 -0.659055 1.435747 2 6 0 -0.881529 0.659442 1.435592 3 6 0 -1.124459 1.290127 0.079750 4 6 0 -2.454711 0.778473 -0.533689 5 6 0 -2.454678 -0.778369 -0.533817 6 6 0 -1.124615 -1.290005 0.080018 7 6 0 0.049585 -0.771424 -0.885676 8 6 0 0.049668 0.771329 -0.885780 9 6 0 1.352846 1.150889 -0.204723 10 8 0 1.940865 -0.000102 0.293259 11 6 0 1.352744 -1.151059 -0.204693 12 1 0 -0.643429 -1.260373 2.290222 13 1 0 -0.643120 1.260912 2.289918 14 1 0 -1.095351 2.368849 0.119789 15 1 0 -3.291556 1.162628 0.034432 16 1 0 -2.539013 1.159612 -1.545011 17 1 0 -3.291777 -1.162677 0.033824 18 1 0 -2.538477 -1.159331 -1.545248 19 1 0 -1.095557 -2.368721 0.120259 20 1 0 -0.031981 -1.229102 -1.860386 21 1 0 -0.031747 1.228884 -1.860562 22 8 0 1.803138 2.234406 -0.004568 23 8 0 1.802949 -2.234609 -0.004534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318497 0.000000 3 C 2.386834 1.514954 0.000000 4 C 2.901649 2.523318 1.551666 0.000000 5 C 2.523433 2.901839 2.534684 1.556842 0.000000 6 C 1.514963 2.386842 2.580133 2.534639 1.551655 7 C 2.503777 2.881430 2.561332 2.966071 2.528871 8 C 2.881477 2.503680 1.606230 2.529018 2.966005 9 C 3.310616 2.815064 2.497469 3.839844 4.281072 10 O 3.115494 3.115418 3.332640 4.539946 4.539884 11 C 2.815279 3.310653 3.489532 4.281127 3.839750 12 H 1.071671 2.114894 3.409197 3.925826 3.389417 13 H 2.114899 1.071671 2.262163 3.389302 3.926053 14 H 3.308414 2.167747 1.079857 2.191847 3.489979 15 H 3.330116 2.832785 2.171317 1.081963 2.188775 16 H 3.865125 3.446942 2.158204 1.084041 2.187554 17 H 2.833294 3.330820 3.273473 2.188793 1.081963 18 H 3.446963 3.865077 3.261888 2.187545 1.084042 19 H 2.167765 3.308426 3.659187 3.489954 2.191860 20 H 3.451296 3.892531 3.362164 3.414689 2.798643 21 H 3.892604 3.451235 2.227685 2.798967 3.414661 22 O 4.201775 3.429579 3.077272 4.530893 5.242701 23 O 3.429877 4.201895 4.582640 5.242742 4.530802 6 7 8 9 10 6 C 0.000000 7 C 1.606312 0.000000 8 C 2.561407 1.542753 0.000000 9 C 3.489536 2.420222 1.518611 0.000000 10 O 3.332640 2.358339 2.358361 1.385111 0.000000 11 C 2.497534 1.518579 2.420219 2.301948 1.385115 12 H 2.262171 3.287197 3.833430 4.003005 3.500674 13 H 3.409204 3.833357 3.287051 3.196751 3.500540 14 H 3.659188 3.490438 2.207784 2.753616 3.854948 15 H 3.273090 3.968674 3.487646 4.650570 5.366298 16 H 3.262187 3.296129 2.699373 4.116189 4.979305 17 H 2.171390 3.487587 3.968791 5.194422 5.366510 18 H 2.158141 2.698809 3.295579 4.719801 4.978797 19 H 1.079857 2.207853 3.490497 4.299761 3.854885 20 H 2.227718 1.079899 2.226712 3.212993 3.168714 21 H 3.362293 2.226713 1.079900 2.159857 3.168682 22 O 4.582616 3.589751 2.447813 1.190308 2.258471 23 O 3.077347 2.447776 3.589743 3.421151 2.258479 11 12 13 14 15 11 C 0.000000 12 H 3.197069 0.000000 13 H 4.003018 2.521285 0.000000 14 H 4.299792 4.252795 2.478205 0.000000 15 H 5.194212 4.239351 3.480099 2.507104 0.000000 16 H 4.720320 4.915138 4.279177 2.513558 1.749562 17 H 4.650656 3.480607 4.240180 4.159730 2.325305 18 H 4.115672 4.279281 4.915125 4.159690 2.907578 19 H 2.753628 2.478224 4.252805 4.737571 4.159351 20 H 2.159832 4.195520 4.878389 4.242299 4.464922 21 H 3.212919 4.878479 4.195389 2.520429 3.771172 22 O 3.421151 4.844092 3.492354 2.904269 5.206356 23 O 1.190307 3.492822 4.844216 5.441271 6.123457 16 17 18 19 20 16 H 0.000000 17 H 2.907301 0.000000 18 H 2.318943 1.749555 0.000000 19 H 4.160027 2.507070 2.513674 0.000000 20 H 3.477157 3.770771 2.527192 2.520492 0.000000 21 H 2.527994 4.464981 3.476592 4.242417 2.457986 22 O 4.731007 6.123709 5.721955 5.441212 4.336774 23 O 5.722451 5.206414 4.730540 2.904289 2.796820 21 22 23 21 H 0.000000 22 O 2.796890 0.000000 23 O 4.336674 4.469015 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): 1.2836477 0.9359001 0.6888053 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 837.6409571030 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= 3.09D-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\Files\endo_IRC.chk" B after Tr= -0.000479 0.000000 0.000329 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) = -605.714647052 A.U. after 12 cycles NFock= 12 Conv=0.58D-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= 1.16D-01 4.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-06 2.31D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-08 2.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-10 1.28D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.87D-13 8.52D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-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 -0.001086900 -0.000126431 -0.003650862 2 6 -0.001098714 0.000123452 -0.003638402 3 6 0.009911705 -0.002375605 -0.010224738 4 6 0.003049678 0.000116467 0.000642429 5 6 0.003044572 -0.000109841 0.000652207 6 6 0.009930360 0.002383810 -0.010246535 7 6 -0.009934831 -0.000091528 0.013966531 8 6 -0.009927713 0.000084729 0.013954849 9 6 -0.004037107 -0.000401736 0.005320020 10 8 0.006400761 -0.000001317 -0.011115643 11 6 -0.004037345 0.000400003 0.005328464 12 1 -0.002776334 -0.000103167 0.000001095 13 1 -0.002778094 0.000102580 0.000002921 14 1 0.000811927 -0.000210601 -0.000901028 15 1 0.001087536 0.000035346 0.001108588 16 1 -0.000882911 0.000087947 0.000219686 17 1 0.001088775 -0.000033814 0.001113104 18 1 -0.000886957 -0.000088342 0.000220835 19 1 0.000813027 0.000211257 -0.000902985 20 1 -0.000306871 0.000774114 0.000806278 21 1 -0.000307070 -0.000775488 0.000805228 22 8 0.000958338 -0.001789443 -0.001731849 23 8 0.000964169 0.001787609 -0.001730193 ------------------------------------------------------------------- Cartesian Forces: Max 0.013966531 RMS 0.004422085 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 = 0.000005694 at pt 28 Maximum DWI gradient std dev = 0.007204762 at pt 73 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 = 0.27523 NET REACTION COORDINATE UP TO THIS POINT = 4.40971 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884244 -0.659049 1.431142 2 6 0 -0.884101 0.659432 1.431002 3 6 0 -1.115086 1.288399 0.069981 4 6 0 -2.451032 0.778644 -0.532630 5 6 0 -2.451005 -0.778531 -0.532744 6 6 0 -1.115223 -1.288267 0.070225 7 6 0 0.040465 -0.770840 -0.870989 8 6 0 0.040553 0.770738 -0.871103 9 6 0 1.348602 1.150259 -0.198750 10 8 0 1.947423 -0.000103 0.282764 11 6 0 1.348500 -1.150430 -0.198709 12 1 0 -0.679953 -1.262807 2.292627 13 1 0 -0.679672 1.263337 2.292351 14 1 0 -1.085470 2.367164 0.109077 15 1 0 -3.278467 1.162359 0.049173 16 1 0 -2.550066 1.161272 -1.542179 17 1 0 -3.278673 -1.162385 0.048635 18 1 0 -2.549589 -1.161001 -1.542399 19 1 0 -1.085664 -2.367027 0.109521 20 1 0 -0.034694 -1.219318 -1.850695 21 1 0 -0.034467 1.219084 -1.850882 22 8 0 1.803731 2.232884 -0.006031 23 8 0 1.803547 -2.233090 -0.005995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318481 0.000000 3 C 2.387174 1.517014 0.000000 4 C 2.894509 2.515022 1.551690 0.000000 5 C 2.515127 2.894688 2.533802 1.557175 0.000000 6 C 1.517024 2.387187 2.576666 2.533761 1.551682 7 C 2.483423 2.863505 2.541886 2.953464 2.514337 8 C 2.863541 2.483357 1.577692 2.514482 2.953401 9 C 3.303898 2.807484 2.482148 3.832335 4.274201 10 O 3.125911 3.125854 3.329335 4.540674 4.540613 11 C 2.807671 3.303947 3.476972 4.274258 3.832248 12 H 1.071641 2.116383 3.411473 3.909772 3.369550 13 H 2.116388 1.071641 2.264761 3.369445 3.909988 14 H 3.308521 2.168959 1.079880 2.190877 3.488841 15 H 3.310539 2.809871 2.167150 1.081841 2.188693 16 H 3.863828 3.444864 2.162034 1.084160 2.188974 17 H 2.810331 3.311182 3.269236 2.188710 1.081841 18 H 3.444891 3.863799 3.264525 2.188966 1.084161 19 H 2.168972 3.308534 3.655758 3.488816 2.190886 20 H 3.435999 3.875659 3.338396 3.401153 2.787444 21 H 3.875717 3.435964 2.205052 2.787753 3.401119 22 O 4.201661 3.430052 3.068765 4.527154 5.239162 23 O 3.430334 4.201797 4.574393 5.239211 4.527076 6 7 8 9 10 6 C 0.000000 7 C 1.577729 0.000000 8 C 2.541932 1.541578 0.000000 9 C 3.476951 2.419452 1.518910 0.000000 10 O 3.329315 2.358319 2.358338 1.383392 0.000000 11 C 2.482188 1.518883 2.419448 2.300689 1.383394 12 H 2.264769 3.281691 3.829310 4.018069 3.540773 13 H 3.411486 3.829255 3.281588 3.214384 3.540670 14 H 3.655759 3.474957 2.185694 2.738672 3.851306 15 H 3.268890 3.949591 3.466434 4.633722 5.358713 16 H 3.264792 3.300668 2.704472 4.123656 4.990653 17 H 2.167217 3.466366 3.949701 5.178918 5.358898 18 H 2.161980 2.703959 3.300164 4.726860 4.990192 19 H 1.079880 2.185722 3.474990 4.288588 3.851229 20 H 2.205047 1.080096 2.219366 3.202707 3.157043 21 H 3.338487 2.219370 1.080097 2.155727 3.157016 22 O 4.574343 3.588818 2.448473 1.190109 2.256165 23 O 3.068830 2.448438 3.588808 3.419236 2.256172 11 12 13 14 15 11 C 0.000000 12 H 3.214654 0.000000 13 H 4.018101 2.526144 0.000000 14 H 4.288638 4.255470 2.479878 0.000000 15 H 5.178732 4.203189 3.434499 2.502874 0.000000 16 H 4.727335 4.907058 4.267601 2.515127 1.750134 17 H 4.633794 3.434957 4.203950 4.155900 2.324744 18 H 4.123192 4.267707 4.907068 4.161606 2.909015 19 H 2.738662 2.479890 4.255481 4.734191 4.155550 20 H 2.155697 4.193491 4.872823 4.219916 4.450163 21 H 3.202635 4.872894 4.193403 2.502826 3.759916 22 O 3.419237 4.865426 3.519925 2.894609 5.194017 23 O 1.190108 3.520353 4.865570 5.433415 6.112200 16 17 18 19 20 16 H 0.000000 17 H 2.908769 0.000000 18 H 2.322273 1.750130 0.000000 19 H 4.161909 2.502830 2.515237 0.000000 20 H 3.476994 3.759533 2.534392 2.502843 0.000000 21 H 2.535129 4.450217 3.476464 4.219999 2.438402 22 O 4.739583 6.112419 5.729771 5.433336 4.324384 23 O 5.730227 5.194069 4.739167 2.894620 2.794599 21 22 23 21 H 0.000000 22 O 2.794680 0.000000 23 O 4.324281 4.465974 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): 1.2890271 0.9391603 0.6898140 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 839.1538370551 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\Files\endo_IRC.chk" B after Tr= -0.000546 0.000000 0.000386 Rot= 1.000000 0.000000 0.000026 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) = -605.717137867 A.U. after 12 cycles NFock= 12 Conv=0.56D-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= 1.16D-01 4.57D-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= 1.50D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.79D-06 2.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-10 1.26D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.93D-13 8.54D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.85D-15 6.00D-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 -0.002380922 -0.000272698 -0.002548093 2 6 -0.002391445 0.000269623 -0.002538155 3 6 0.004087873 -0.000231602 -0.004405138 4 6 0.002211045 0.000195658 0.000808779 5 6 0.002207246 -0.000189555 0.000818606 6 6 0.004096927 0.000236772 -0.004417849 7 6 -0.003759011 0.000858906 0.007760274 8 6 -0.003758957 -0.000862263 0.007757213 9 6 -0.002181827 -0.000458611 0.003530996 10 8 0.006269079 -0.000001068 -0.009461284 11 6 -0.002181406 0.000456719 0.003537441 12 1 -0.001904308 0.000119638 -0.000190711 13 1 -0.001906097 -0.000120527 -0.000189311 14 1 0.000435781 -0.000037035 -0.000463953 15 1 0.000665864 -0.000077774 0.000658328 16 1 -0.000508325 0.000073575 0.000225240 17 1 0.000667273 0.000079438 0.000661972 18 1 -0.000511582 -0.000074087 0.000226908 19 1 0.000436172 0.000037444 -0.000465188 20 1 -0.000039373 0.000492378 0.000487532 21 1 -0.000039944 -0.000493109 0.000487233 22 8 0.000240372 -0.001209273 -0.001141651 23 8 0.000245563 0.001207450 -0.001139188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009461284 RMS 0.002522981 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 = 0.000003793 at pt 33 Maximum DWI gradient std dev = 0.013680336 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 = 0.27407 NET REACTION COORDINATE UP TO THIS POINT = 4.68378 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891990 -0.659163 1.426477 2 6 0 -0.891870 0.659537 1.426356 3 6 0 -1.109715 1.289168 0.064011 4 6 0 -2.447191 0.779044 -0.530707 5 6 0 -2.447172 -0.778915 -0.530796 6 6 0 -1.109837 -1.289028 0.064232 7 6 0 0.036110 -0.769131 -0.857802 8 6 0 0.036194 0.769023 -0.857916 9 6 0 1.346098 1.149196 -0.192974 10 8 0 1.959420 -0.000104 0.267025 11 6 0 1.345999 -1.149372 -0.192922 12 1 0 -0.720675 -1.262934 2.294930 13 1 0 -0.720440 1.263444 2.294693 14 1 0 -1.078180 2.367883 0.101588 15 1 0 -3.267382 1.160217 0.062743 16 1 0 -2.559798 1.163151 -1.538273 17 1 0 -3.267563 -1.160195 0.062309 18 1 0 -2.559405 -1.162901 -1.538452 19 1 0 -1.078372 -2.367739 0.102005 20 1 0 -0.032792 -1.210034 -1.841566 21 1 0 -0.032583 1.209790 -1.841752 22 8 0 1.803685 2.231607 -0.007221 23 8 0 1.803510 -2.231815 -0.007179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318701 0.000000 3 C 2.387407 1.516534 0.000000 4 C 2.884035 2.502679 1.550084 0.000000 5 C 2.502768 2.884190 2.533683 1.557958 0.000000 6 C 1.516541 2.387425 2.578195 2.533651 1.550077 7 C 2.468074 2.849494 2.529673 2.944592 2.504739 8 C 2.849508 2.468034 1.560002 2.504869 2.944526 9 C 3.301791 2.805441 2.473186 3.826241 4.268564 10 O 3.147892 3.147862 3.335120 4.545511 4.545451 11 C 2.805592 3.301859 3.470305 4.268627 3.826166 12 H 1.071494 2.116512 3.411975 3.890342 3.346610 13 H 2.116518 1.071495 2.264539 3.346520 3.890530 14 H 3.309533 2.169831 1.079831 2.190525 3.489468 15 H 3.288221 2.784452 2.161517 1.081752 2.187524 16 H 3.859035 3.438696 2.164702 1.084162 2.190733 17 H 2.784840 3.288764 3.264306 2.187539 1.081753 18 H 3.438724 3.859020 3.268352 2.190728 1.084164 19 H 2.169838 3.309545 3.657238 3.489446 2.190528 20 H 3.423709 3.861687 3.322197 3.391770 2.780866 21 H 3.861720 3.423694 2.190535 2.781135 3.391724 22 O 4.204605 3.434030 3.062868 4.522602 5.235185 23 O 3.434287 4.204762 4.570478 5.235248 4.522543 6 7 8 9 10 6 C 0.000000 7 C 1.560011 0.000000 8 C 2.529688 1.538154 0.000000 9 C 3.470261 2.416205 1.517408 0.000000 10 O 3.335085 2.357066 2.357085 1.381541 0.000000 11 C 2.473209 1.517385 2.416205 2.298568 1.381540 12 H 2.264541 3.279678 3.826506 4.034798 3.590271 13 H 3.411994 3.826481 3.279618 3.236066 3.590215 14 H 3.657239 3.464525 2.172288 2.729302 3.855095 15 H 3.264016 3.934824 3.451704 4.620575 5.357941 16 H 3.268576 3.306885 2.712452 4.131107 5.003558 17 H 2.161569 3.451636 3.934910 5.165688 5.358085 18 H 2.164659 2.712017 3.306447 4.733821 5.003161 19 H 1.079831 2.172291 3.464533 4.281811 3.855011 20 H 2.190509 1.080248 2.211107 3.191420 3.143087 21 H 3.322249 2.211109 1.080249 2.150093 3.143065 22 O 4.570403 3.585001 2.446805 1.189749 2.253886 23 O 3.062930 2.446775 3.584996 3.416868 2.253892 11 12 13 14 15 11 C 0.000000 12 H 3.236270 0.000000 13 H 4.034858 2.526378 0.000000 14 H 4.281876 4.256923 2.481425 0.000000 15 H 5.165544 4.164137 3.388092 2.500514 0.000000 16 H 4.734234 4.895070 4.252637 2.517085 1.750410 17 H 4.620629 3.388480 4.164782 4.152383 2.320412 18 H 4.130715 4.252735 4.895093 4.165356 2.908940 19 H 2.729281 2.481424 4.256934 4.735623 4.152081 20 H 2.150063 4.193636 4.868223 4.203591 4.439262 21 H 3.191359 4.868262 4.193590 2.492193 3.754129 22 O 3.416867 4.887137 3.550684 2.887137 5.183482 23 O 1.189748 3.551049 4.887308 5.428923 6.101206 16 17 18 19 20 16 H 0.000000 17 H 2.908734 0.000000 18 H 2.326052 1.750408 0.000000 19 H 4.165611 2.500459 2.517179 0.000000 20 H 3.479907 3.753793 2.545166 2.492185 0.000000 21 H 2.545798 4.439299 3.479437 4.203639 2.419824 22 O 4.746124 6.101370 5.736192 5.428828 4.310727 23 O 5.736593 5.183530 4.745777 2.887151 2.789448 21 22 23 21 H 0.000000 22 O 2.789532 0.000000 23 O 4.310631 4.463422 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): 1.2938460 0.9408976 0.6898981 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 840.2721450124 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\Files\endo_IRC.chk" B after Tr= -0.000605 0.000000 0.000445 Rot= 1.000000 0.000000 0.000057 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) = -605.718469412 A.U. after 12 cycles NFock= 12 Conv=0.46D-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= 1.16D-01 4.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-02 4.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.75D-06 2.29D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-10 1.23D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-13 8.39D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.87D-15 5.77D-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 -0.003146593 -0.000255210 -0.000666856 2 6 -0.003154049 0.000252074 -0.000661299 3 6 0.000653841 0.000616622 -0.000808641 4 6 0.000805951 0.000174667 0.000533117 5 6 0.000802161 -0.000169809 0.000542446 6 6 0.000656476 -0.000614985 -0.000814562 7 6 -0.000288646 0.000514011 0.003124561 8 6 -0.000290816 -0.000514732 0.003126596 9 6 0.000011598 -0.000299364 0.001302149 10 8 0.005794230 -0.000000594 -0.007102878 11 6 0.000012903 0.000298030 0.001304910 12 1 -0.001012467 0.000212498 -0.000219104 13 1 -0.001013889 -0.000213499 -0.000218598 14 1 0.000110383 0.000039036 -0.000110178 15 1 0.000233131 -0.000070845 0.000220099 16 1 -0.000185034 0.000015240 0.000138581 17 1 0.000234320 0.000072535 0.000222594 18 1 -0.000187405 -0.000015671 0.000140564 19 1 0.000110279 -0.000038916 -0.000110846 20 1 0.000109486 0.000193011 0.000220498 21 1 0.000108921 -0.000193015 0.000220701 22 8 -0.000184252 -0.000239882 -0.000193545 23 8 -0.000180528 0.000238798 -0.000190308 ------------------------------------------------------------------- Cartesian Forces: Max 0.007102878 RMS 0.001407175 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 = 0.000000872 at pt 32 Maximum DWI gradient std dev = 0.024966289 at pt 36 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 = 0.26954 NET REACTION COORDINATE UP TO THIS POINT = 4.95332 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905122 -0.659302 1.425680 2 6 0 -0.905027 0.659661 1.425574 3 6 0 -1.109080 1.291025 0.063138 4 6 0 -2.445735 0.779503 -0.529660 5 6 0 -2.445730 -0.779355 -0.529711 6 6 0 -1.109195 -1.290882 0.063340 7 6 0 0.036289 -0.768082 -0.848705 8 6 0 0.036368 0.767974 -0.848811 9 6 0 1.348398 1.148590 -0.190830 10 8 0 1.976887 -0.000106 0.247400 11 6 0 1.348304 -1.148769 -0.190772 12 1 0 -0.755605 -1.261687 2.298715 13 1 0 -0.755420 1.262172 2.298508 14 1 0 -1.076411 2.369682 0.100172 15 1 0 -3.263369 1.158630 0.068491 16 1 0 -2.564600 1.163817 -1.536328 17 1 0 -3.263527 -1.158541 0.068182 18 1 0 -2.564312 -1.163597 -1.536442 19 1 0 -1.076611 -2.369536 0.100560 20 1 0 -0.028782 -1.204962 -1.834717 21 1 0 -0.028591 1.204725 -1.834888 22 8 0 1.803274 2.232072 -0.006470 23 8 0 1.803108 -2.232282 -0.006418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318963 0.000000 3 C 2.387864 1.515418 0.000000 4 C 2.875239 2.492205 1.549100 0.000000 5 C 2.492276 2.875357 2.534675 1.558858 0.000000 6 C 1.515423 2.387883 2.581907 2.534656 1.549095 7 C 2.463923 2.845501 2.526509 2.942321 2.502459 8 C 2.845492 2.463896 1.554761 2.502563 2.942255 9 C 3.310579 2.815979 2.474669 3.827072 4.269335 10 O 3.182587 3.182580 3.350247 4.557542 4.557485 11 C 2.816101 3.310664 3.472146 4.269404 3.827015 12 H 1.071174 2.115722 3.411611 3.875913 3.330040 13 H 2.115727 1.071174 2.263357 3.329965 3.876055 14 H 3.310749 2.170308 1.079787 2.190983 3.491164 15 H 3.272333 2.766301 2.158361 1.081688 2.186817 16 H 3.853715 3.432378 2.166336 1.084069 2.191649 17 H 2.766606 3.272750 3.262214 2.186827 1.081688 18 H 3.432402 3.853704 3.271318 2.191645 1.084070 19 H 2.170311 3.310761 3.660896 3.491149 2.190982 20 H 3.419928 3.856699 3.316451 3.388648 2.779536 21 H 3.856709 3.419919 2.185728 2.779751 3.388602 22 O 4.212660 3.443562 3.061408 4.520814 5.234168 23 O 3.443789 4.212829 4.571582 5.234243 4.520781 6 7 8 9 10 6 C 0.000000 7 C 1.554761 0.000000 8 C 2.526504 1.536056 0.000000 9 C 3.472087 2.414138 1.516322 0.000000 10 O 3.350206 2.357362 2.357379 1.380776 0.000000 11 C 2.474686 1.516305 2.414145 2.297358 1.380774 12 H 2.263355 3.282834 3.828010 4.053899 3.642251 13 H 3.411629 3.828013 3.282800 3.261251 3.642237 14 H 3.660896 3.461796 2.168943 2.730467 3.867842 15 H 3.261994 3.929531 3.447074 4.619064 5.369819 16 H 3.271497 3.312051 2.719266 4.137893 5.016124 17 H 2.158398 3.447017 3.929585 5.163312 5.369918 18 H 2.166303 2.718922 3.311697 4.739850 5.015803 19 H 1.079787 2.168941 3.461791 4.282848 3.867766 20 H 2.185703 1.080425 2.206521 3.184054 3.132027 21 H 3.316478 2.206521 1.080426 2.145269 3.132009 22 O 4.571493 3.582251 2.444397 1.189468 2.253266 23 O 3.061472 2.444377 3.582252 3.416293 2.253271 11 12 13 14 15 11 C 0.000000 12 H 3.261400 0.000000 13 H 4.053986 2.523859 0.000000 14 H 4.282918 4.257153 2.482398 0.000000 15 H 5.163220 4.137718 3.357604 2.500087 0.000000 16 H 4.740189 4.884986 4.241317 2.519315 1.750357 17 H 4.619106 3.357914 4.138212 4.151247 2.317171 18 H 4.137585 4.241399 4.885006 4.168502 2.908132 19 H 2.730451 2.482390 4.257163 4.739218 4.151011 20 H 2.145245 4.197232 4.868090 4.197548 4.435237 21 H 3.184005 4.868101 4.197207 2.489881 3.753501 22 O 3.416291 4.905924 3.577785 2.884943 5.179650 23 O 1.189468 3.578087 4.906114 5.429647 6.096974 16 17 18 19 20 16 H 0.000000 17 H 2.907971 0.000000 18 H 2.327414 1.750355 0.000000 19 H 4.168704 2.500031 2.519388 0.000000 20 H 3.482891 3.753233 2.553349 2.489875 0.000000 21 H 2.553851 4.435257 3.482513 4.197576 2.409687 22 O 4.749733 6.097073 5.739964 5.429548 4.302571 23 O 5.740295 5.179699 4.749465 2.884973 2.784580 21 22 23 21 H 0.000000 22 O 2.784652 0.000000 23 O 4.302492 4.464353 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): 1.2956043 0.9391621 0.6882570 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 840.2508414595 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\Files\endo_IRC.chk" B after Tr= -0.000601 0.000000 0.000367 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) = -605.719242141 A.U. after 11 cycles NFock= 11 Conv=0.90D-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= 1.16D-01 4.84D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.75D-06 2.24D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-10 1.20D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.93D-13 8.36D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.85D-15 5.70D-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 -0.002754104 -0.000103724 0.000398132 2 6 -0.002758212 0.000100600 0.000400591 3 6 -0.000136630 0.000280065 0.000192113 4 6 0.000047839 0.000083175 -0.000036735 5 6 0.000044220 -0.000079978 -0.000028966 6 6 -0.000135820 -0.000279969 0.000188908 7 6 0.000179731 0.000132196 0.001519163 8 6 0.000178911 -0.000132068 0.001521256 9 6 0.000863446 -0.000041496 0.000095917 10 8 0.004761275 -0.000000184 -0.005528182 11 6 0.000864304 0.000041027 0.000096330 12 1 -0.000539534 0.000095767 -0.000055402 13 1 -0.000540312 -0.000096502 -0.000055311 14 1 -0.000003285 0.000021042 0.000010204 15 1 0.000023610 -0.000015085 0.000018869 16 1 -0.000037635 -0.000000043 0.000013544 17 1 0.000024245 0.000016374 0.000020754 18 1 -0.000039418 -0.000000377 0.000015044 19 1 -0.000003431 -0.000021049 0.000009742 20 1 0.000047503 0.000059535 0.000109520 21 1 0.000047249 -0.000059326 0.000109735 22 8 -0.000067977 0.000316104 0.000490957 23 8 -0.000065973 -0.000316083 0.000493817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528182 RMS 0.001053834 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 = 0.000000232 at pt 46 Maximum DWI gradient std dev = 0.018201295 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 = 0.27095 NET REACTION COORDINATE UP TO THIS POINT = 5.22428 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918691 -0.659393 1.428327 2 6 0 -0.918613 0.659734 1.428231 3 6 0 -1.110380 1.291893 0.064891 4 6 0 -2.445804 0.779804 -0.530859 5 6 0 -2.445817 -0.779642 -0.530871 6 6 0 -1.110493 -1.291752 0.065080 7 6 0 0.036975 -0.767707 -0.841599 8 6 0 0.037052 0.767600 -0.841695 9 6 0 1.352864 1.148802 -0.191461 10 8 0 1.994964 -0.000106 0.226254 11 6 0 1.352773 -1.148982 -0.191402 12 1 0 -0.783307 -1.261200 2.303899 13 1 0 -0.783156 1.261658 2.303711 14 1 0 -1.077512 2.370530 0.101968 15 1 0 -3.263928 1.158285 0.067016 16 1 0 -2.564611 1.163967 -1.537553 17 1 0 -3.264067 -1.158128 0.066827 18 1 0 -2.564425 -1.163782 -1.537599 19 1 0 -1.077721 -2.370385 0.102330 20 1 0 -0.027615 -1.202221 -1.828911 21 1 0 -0.027435 1.201996 -1.829067 22 8 0 1.803369 2.233494 -0.003821 23 8 0 1.803208 -2.233703 -0.003759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319128 0.000000 3 C 2.388142 1.514957 0.000000 4 C 2.870849 2.486919 1.549358 0.000000 5 C 2.486972 2.870930 2.535663 1.559446 0.000000 6 C 1.514961 2.388157 2.583645 2.535654 1.549356 7 C 2.465277 2.846553 2.525886 2.942031 2.502190 8 C 2.846534 2.465257 1.553506 2.502268 2.941974 9 C 3.324642 2.832348 2.480678 3.831610 4.273649 10 O 3.220097 3.220103 3.367263 4.571860 4.571811 11 C 2.832449 3.324734 3.477165 4.273714 3.831571 12 H 1.071040 2.115441 3.411512 3.868520 3.321409 13 H 2.115445 1.071040 2.262809 3.321350 3.868618 14 H 3.311327 2.170494 1.079774 2.191598 3.492324 15 H 3.264545 2.757166 2.157690 1.081678 2.186855 16 H 3.850992 3.429203 2.167713 1.084034 2.192062 17 H 2.757391 3.264843 3.262051 2.186862 1.081678 18 H 3.429222 3.850981 3.273005 2.192059 1.084035 19 H 2.170496 3.311337 3.662615 3.492316 2.191596 20 H 3.420275 3.856129 3.313529 3.385411 2.776902 21 H 3.856128 3.420268 2.183559 2.777067 3.385376 22 O 4.222494 3.454949 3.062885 4.521776 5.235681 23 O 3.455150 4.222663 4.574225 5.235759 4.521765 6 7 8 9 10 6 C 0.000000 7 C 1.553503 0.000000 8 C 2.525872 1.535307 0.000000 9 C 3.477103 2.413969 1.516404 0.000000 10 O 3.367223 2.358652 2.358666 1.380857 0.000000 11 C 2.480695 1.516393 2.413978 2.297783 1.380855 12 H 2.262807 3.287941 3.831942 4.074083 3.691308 13 H 3.411528 3.831959 3.287919 3.286518 3.691317 14 H 3.662615 3.461347 2.168440 2.735955 3.882714 15 H 3.261896 3.928229 3.445991 4.624032 5.387315 16 H 3.273140 3.314207 2.722127 4.142319 5.025515 17 H 2.157716 3.445947 3.928260 5.167658 5.387378 18 H 2.167688 2.721870 3.313940 4.743973 5.025270 19 H 1.079774 2.168439 3.461337 4.287042 3.882650 20 H 2.183539 1.080630 2.204308 3.180295 3.124038 21 H 3.313545 2.204307 1.080631 2.142385 3.124019 22 O 4.574133 3.581791 2.443512 1.189420 2.253578 23 O 3.062951 2.443501 3.581796 3.417510 2.253582 11 12 13 14 15 11 C 0.000000 12 H 3.286633 0.000000 13 H 4.074183 2.522858 0.000000 14 H 4.287110 4.257290 2.482723 0.000000 15 H 5.167609 4.124443 3.341814 2.500234 0.000000 16 H 4.744233 4.879675 4.235379 2.520969 1.750348 17 H 4.624065 3.342048 4.124795 4.151347 2.316413 18 H 4.142089 4.235442 4.879686 4.170185 2.907935 19 H 2.735947 2.482716 4.257298 4.740915 4.151176 20 H 2.142368 4.201746 4.870329 4.194654 4.431732 21 H 3.180254 4.870327 4.201729 2.489383 3.751256 22 O 3.417509 4.922332 3.599900 2.886078 5.180597 23 O 1.189421 3.600154 4.922524 5.432190 6.098070 16 17 18 19 20 16 H 0.000000 17 H 2.907817 0.000000 18 H 2.327748 1.750346 0.000000 19 H 4.170336 2.500187 2.521021 0.000000 20 H 3.481391 3.751052 2.553771 2.489382 0.000000 21 H 2.554151 4.431747 3.481116 4.194675 2.404217 22 O 4.751365 6.098114 5.742088 5.432095 4.299720 23 O 5.742345 5.180649 4.751170 2.886121 2.783352 21 22 23 21 H 0.000000 22 O 2.783407 0.000000 23 O 4.299655 4.467197 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): 1.2954012 0.9356708 0.6859530 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 839.6314497263 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\Files\endo_IRC.chk" B after Tr= -0.000567 0.000000 0.000237 Rot= 1.000000 0.000000 0.000114 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) = -605.719830746 A.U. after 11 cycles NFock= 11 Conv=0.82D-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= 1.17D-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= 1.52D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.76D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-10 1.17D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.87D-13 8.41D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-15 5.73D-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 -0.002095186 -0.000040180 0.000608928 2 6 -0.002097218 0.000037471 0.000610145 3 6 -0.000274371 0.000084269 0.000410027 4 6 -0.000026014 0.000036929 -0.000334885 5 6 -0.000028952 -0.000035090 -0.000328948 6 6 -0.000274253 -0.000084572 0.000408111 7 6 0.000084788 0.000052125 0.001106218 8 6 0.000084655 -0.000051679 0.001107568 9 6 0.000795591 0.000057399 -0.000165904 10 8 0.003652979 0.000000017 -0.004716689 11 6 0.000795840 -0.000057360 -0.000165870 12 1 -0.000346305 0.000035665 0.000013977 13 1 -0.000346669 -0.000036123 0.000014050 14 1 -0.000024366 0.000006890 0.000034245 15 1 -0.000021125 -0.000001120 -0.000052529 16 1 0.000024738 0.000001463 -0.000032163 17 1 -0.000020931 0.000001963 -0.000051000 18 1 0.000023388 -0.000001932 -0.000031294 19 1 -0.000024466 -0.000006925 0.000033910 20 1 0.000002253 0.000031696 0.000078740 21 1 0.000002142 -0.000031518 0.000078899 22 8 0.000056406 0.000268480 0.000686273 23 8 0.000057078 -0.000267867 0.000688189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716689 RMS 0.000859837 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 = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.009799615 at pt 35 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 = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 5.49915 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931372 -0.659457 1.432291 2 6 0 -0.931303 0.659781 1.432201 3 6 0 -1.112338 1.292297 0.067792 4 6 0 -2.445793 0.780001 -0.533593 5 6 0 -2.445824 -0.779830 -0.533570 6 6 0 -1.112452 -1.292157 0.067970 7 6 0 0.037136 -0.767552 -0.834668 8 6 0 0.037213 0.767449 -0.834757 9 6 0 1.357334 1.149261 -0.192948 10 8 0 2.012215 -0.000106 0.203700 11 6 0 1.357243 -1.149440 -0.192889 12 1 0 -0.806876 -1.261109 2.309541 13 1 0 -0.806744 1.261544 2.309366 14 1 0 -1.079617 2.370926 0.105075 15 1 0 -3.266070 1.158278 0.061453 16 1 0 -2.561247 1.164044 -1.540722 17 1 0 -3.266196 -1.158063 0.061371 18 1 0 -2.561155 -1.163894 -1.540705 19 1 0 -1.079833 -2.370784 0.105414 20 1 0 -0.028430 -1.199949 -1.823073 21 1 0 -0.028258 1.199736 -1.823217 22 8 0 1.803848 2.234711 -0.000121 23 8 0 1.803689 -2.234916 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319238 0.000000 3 C 2.388294 1.514748 0.000000 4 C 2.868834 2.484447 1.549907 0.000000 5 C 2.484485 2.868886 2.536440 1.559831 0.000000 6 C 1.514751 2.388306 2.584454 2.536438 1.549907 7 C 2.467549 2.848482 2.525609 2.941174 2.501180 8 C 2.848460 2.467532 1.552909 2.501235 2.941132 9 C 3.339317 2.849309 2.487514 3.836166 4.278017 10 O 3.257128 3.257141 3.384023 4.585412 4.585373 11 C 2.849395 3.339407 3.482652 4.278072 3.836143 12 H 1.071005 2.115426 3.411543 3.864659 3.316784 13 H 2.115428 1.071005 2.262518 3.316742 3.864722 14 H 3.311601 2.170548 1.079769 2.192116 3.493086 15 H 3.261008 2.752923 2.157906 1.081677 2.187034 16 H 3.849734 3.427721 2.168663 1.084033 2.192333 17 H 2.753077 3.261205 3.262423 2.187038 1.081677 18 H 3.427734 3.849725 3.274020 2.192330 1.084033 19 H 2.170550 3.311608 3.663418 3.493083 2.192115 20 H 3.421232 3.856240 3.310818 3.380326 2.771843 21 H 3.856235 3.421226 2.181677 2.771964 3.380311 22 O 4.231955 3.465978 3.065437 4.523298 5.237532 23 O 3.466155 4.232115 4.577013 5.237603 4.523304 6 7 8 9 10 6 C 0.000000 7 C 1.552907 0.000000 8 C 2.525594 1.535001 0.000000 9 C 3.482592 2.414311 1.516713 0.000000 10 O 3.383987 2.359686 2.359696 1.381030 0.000000 11 C 2.487531 1.516707 2.414319 2.298702 1.381029 12 H 2.262517 3.292720 3.835902 4.093427 3.737911 13 H 3.411554 3.835924 3.292704 3.310199 3.737930 14 H 3.663418 3.461256 2.168347 2.742264 3.897556 15 H 3.262322 3.927215 3.444940 4.630406 5.405773 16 H 3.274114 3.313785 2.721703 4.143910 5.031382 17 H 2.157924 3.444908 3.927232 5.173534 5.405807 18 H 2.168646 2.721524 3.313603 4.745703 5.031209 19 H 1.079770 2.168347 3.461246 4.291797 3.897504 20 H 2.181662 1.080838 2.202665 3.177490 3.116354 21 H 3.310831 2.202664 1.080839 2.140138 3.116335 22 O 4.576925 3.582083 2.443455 1.189436 2.253744 23 O 3.065502 2.443451 3.582090 3.418932 2.253746 11 12 13 14 15 11 C 0.000000 12 H 3.310293 0.000000 13 H 4.093527 2.522653 0.000000 14 H 4.291858 4.257433 2.482758 0.000000 15 H 5.173516 4.117641 3.333476 2.500598 0.000000 16 H 4.745885 4.876855 4.232134 2.521990 1.750363 17 H 4.630433 3.333638 4.117873 4.151722 2.316340 18 H 4.143749 4.232179 4.876859 4.171151 2.907971 19 H 2.742263 2.482753 4.257439 4.741710 4.151607 20 H 2.140126 4.205736 4.872553 4.192123 4.426622 21 H 3.177453 4.872545 4.205723 2.489046 3.746615 22 O 3.418931 4.936717 3.618836 2.888597 5.183297 23 O 1.189436 3.619056 4.936902 5.434913 6.100819 16 17 18 19 20 16 H 0.000000 17 H 2.907892 0.000000 18 H 2.327939 1.750361 0.000000 19 H 4.171255 2.500564 2.522024 0.000000 20 H 3.476111 3.746466 2.548672 2.489049 0.000000 21 H 2.548943 4.426639 3.475936 4.192141 2.399685 22 O 4.751193 6.100823 5.742575 5.434826 4.298521 23 O 5.742757 5.183350 4.751059 2.888647 2.784102 21 22 23 21 H 0.000000 22 O 2.784145 0.000000 23 O 4.298464 4.469626 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): 1.2947834 0.9319486 0.6837157 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 838.9329852429 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\Files\endo_IRC.chk" B after Tr= -0.000509 0.000000 0.000157 Rot= 1.000000 0.000000 0.000127 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) = -605.720308141 A.U. after 11 cycles NFock= 11 Conv=0.95D-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= 1.17D-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= 1.53D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-10 1.14D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.82D-13 8.43D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.78D-15 5.73D-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 -0.001560197 -0.000021404 0.000566972 2 6 -0.001561170 0.000019360 0.000567639 3 6 -0.000269960 0.000041819 0.000425335 4 6 0.000026528 0.000023764 -0.000409615 5 6 0.000024391 -0.000022836 -0.000405435 6 6 -0.000270049 -0.000042171 0.000424150 7 6 0.000006226 0.000028132 0.000895585 8 6 0.000006309 -0.000027595 0.000896406 9 6 0.000611214 0.000056662 -0.000179520 10 8 0.002724754 0.000000073 -0.003992133 11 6 0.000611147 -0.000056401 -0.000179462 12 1 -0.000238485 0.000019565 0.000023980 13 1 -0.000238653 -0.000019860 0.000024038 14 1 -0.000025778 0.000003535 0.000036730 15 1 -0.000022616 -0.000000256 -0.000075947 16 1 0.000049402 -0.000000243 -0.000036895 17 1 -0.000022636 0.000000766 -0.000074796 18 1 0.000048438 -0.000000181 -0.000036446 19 1 -0.000025830 -0.000003572 0.000036498 20 1 -0.000011023 0.000023393 0.000065323 21 1 -0.000011081 -0.000023258 0.000065427 22 8 0.000074607 0.000131987 0.000680470 23 8 0.000074460 -0.000131277 0.000681694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992133 RMS 0.000694390 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 = 0.000000105 at pt 70 Maximum DWI gradient std dev = 0.008497173 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 = 0.27545 NET REACTION COORDINATE UP TO THIS POINT = 5.77460 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943208 -0.659507 1.436685 2 6 0 -0.943145 0.659815 1.436600 3 6 0 -1.114508 1.292615 0.071226 4 6 0 -2.445372 0.780157 -0.537124 5 6 0 -2.445419 -0.779982 -0.537072 6 6 0 -1.114624 -1.292479 0.071396 7 6 0 0.036882 -0.767490 -0.827670 8 6 0 0.036959 0.767392 -0.827753 9 6 0 1.361446 1.149704 -0.194691 10 8 0 2.028543 -0.000105 0.180153 11 6 0 1.361353 -1.149880 -0.194632 12 1 0 -0.827776 -1.261098 2.315203 13 1 0 -0.827655 1.261512 2.315038 14 1 0 -1.082070 2.371241 0.108791 15 1 0 -3.268711 1.158338 0.053725 16 1 0 -2.555805 1.164070 -1.544874 17 1 0 -3.268828 -1.158077 0.053734 18 1 0 -2.555793 -1.163953 -1.544805 19 1 0 -1.082289 -2.371103 0.109110 20 1 0 -0.030171 -1.197779 -1.817116 21 1 0 -0.030004 1.197578 -1.817251 22 8 0 1.804401 2.235523 0.004250 23 8 0 1.804239 -2.235725 0.004327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319322 0.000000 3 C 2.388430 1.514610 0.000000 4 C 2.867935 2.483295 1.550452 0.000000 5 C 2.483318 2.867964 2.537125 1.560139 0.000000 6 C 1.514612 2.388438 2.585093 2.537126 1.550452 7 C 2.469725 2.850363 2.525420 2.939594 2.499284 8 C 2.850342 2.469711 1.552386 2.499319 2.939569 9 C 3.353515 2.865701 2.494290 3.840011 4.281721 10 O 3.293173 3.293188 3.400259 4.597740 4.597712 11 C 2.865775 3.353599 3.488030 4.281764 3.840001 12 H 1.070995 2.115458 3.411612 3.862527 3.314169 13 H 2.115460 1.070995 2.262287 3.314142 3.862562 14 H 3.311800 2.170565 1.079767 2.192566 3.493718 15 H 3.259617 2.751204 2.158454 1.081670 2.187221 16 H 3.849103 3.426971 2.169249 1.084040 2.192530 17 H 2.751297 3.259731 3.263018 2.187223 1.081670 18 H 3.426978 3.849096 3.274688 2.192528 1.084040 19 H 2.170567 3.311805 3.664055 3.493716 2.192565 20 H 3.422075 3.856273 3.308124 3.373990 2.765229 21 H 3.856268 3.422070 2.179800 2.765315 3.373994 22 O 4.240569 3.476132 3.068158 4.524571 5.239014 23 O 3.476288 4.240717 4.579600 5.239075 4.524588 6 7 8 9 10 6 C 0.000000 7 C 1.552385 0.000000 8 C 2.525407 1.534881 0.000000 9 C 3.487976 2.414697 1.516969 0.000000 10 O 3.400228 2.360360 2.360367 1.381154 0.000000 11 C 2.494307 1.516965 2.414703 2.299584 1.381154 12 H 2.262286 3.296807 3.839364 4.111475 3.782473 13 H 3.411620 3.839386 3.296794 3.332177 3.782496 14 H 3.664055 3.461306 2.168334 2.748640 3.912069 15 H 3.262960 3.925890 3.443443 4.636824 5.423916 16 H 3.274746 3.311695 2.719199 4.143435 5.034607 17 H 2.158465 3.443421 3.925898 5.179479 5.423930 18 H 2.169238 2.719086 3.311589 4.745585 5.034497 19 H 1.079768 2.168334 3.461297 4.296535 3.912026 20 H 2.179790 1.081040 2.201191 3.174828 3.108345 21 H 3.308137 2.201189 1.081041 2.138019 3.108324 22 O 4.579521 3.582499 2.443663 1.189450 2.253712 23 O 3.068219 2.443662 3.582505 3.420059 2.253713 11 12 13 14 15 11 C 0.000000 12 H 3.332256 0.000000 13 H 4.111570 2.522610 0.000000 14 H 4.296588 4.257559 2.482690 0.000000 15 H 5.179483 4.114137 3.329104 2.501112 0.000000 16 H 4.745697 4.875215 4.230238 2.522650 1.750367 17 H 4.636845 3.329203 4.114272 4.152231 2.316415 18 H 4.143332 4.230266 4.875216 4.171790 2.908021 19 H 2.748642 2.482687 4.257564 4.742343 4.152164 20 H 2.138010 4.209067 4.874299 4.189691 4.420348 21 H 3.174795 4.874290 4.209055 2.488768 3.740496 22 O 3.420058 4.949265 3.635403 2.891550 5.186447 23 O 1.189450 3.635595 4.949436 5.437446 6.103845 16 17 18 19 20 16 H 0.000000 17 H 2.907974 0.000000 18 H 2.328022 1.750366 0.000000 19 H 4.171853 2.501090 2.522670 0.000000 20 H 3.468612 3.740395 2.540485 2.488773 0.000000 21 H 2.540666 4.420370 3.468525 4.189708 2.395356 22 O 4.749652 6.103820 5.741716 5.437368 4.297742 23 O 5.741829 5.186499 4.749567 2.891600 2.785686 21 22 23 21 H 0.000000 22 O 2.785720 0.000000 23 O 4.297692 4.471248 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): 1.2941502 0.9283917 0.6816845 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 838.2761606324 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= 3.09D-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\Files\endo_IRC.chk" B after Tr= -0.000449 0.000000 0.000111 Rot= 1.000000 0.000000 0.000134 0.000000 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) = -605.720686628 A.U. after 11 cycles NFock= 11 Conv=0.98D-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= 1.17D-01 4.85D-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= 1.54D-02 4.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-06 2.20D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-10 1.11D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.77D-13 8.43D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-15 5.71D-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 -0.001143014 -0.000012811 0.000457682 2 6 -0.001143502 0.000011433 0.000458064 3 6 -0.000220929 0.000029308 0.000363942 4 6 0.000056319 0.000019457 -0.000369836 5 6 0.000054965 -0.000019061 -0.000367176 6 6 -0.000220984 -0.000029578 0.000363207 7 6 -0.000017575 0.000020512 0.000700973 8 6 -0.000017465 -0.000020002 0.000701483 9 6 0.000460178 0.000039349 -0.000146628 10 8 0.001965686 0.000000045 -0.003231211 11 6 0.000460008 -0.000039065 -0.000146557 12 1 -0.000166866 0.000013196 0.000020371 13 1 -0.000166947 -0.000013381 0.000020411 14 1 -0.000021579 0.000002465 0.000031649 15 1 -0.000014734 -0.000001248 -0.000074134 16 1 0.000051340 -0.000001851 -0.000028523 17 1 -0.000014839 0.000001518 -0.000073346 18 1 0.000050715 0.000001524 -0.000028346 19 1 -0.000021594 -0.000002494 0.000031497 20 1 -0.000011822 0.000017917 0.000052367 21 1 -0.000011853 -0.000017817 0.000052436 22 8 0.000047521 0.000037399 0.000605419 23 8 0.000046971 -0.000036816 0.000606256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231211 RMS 0.000541878 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 = 0.000000097 at pt 70 Maximum DWI gradient std dev = 0.009597696 at pt 36 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 6.05020 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954429 -0.659548 1.441164 2 6 0 -0.954371 0.659843 1.441082 3 6 0 -1.116691 1.292920 0.074853 4 6 0 -2.444640 0.780297 -0.540968 5 6 0 -2.444700 -0.780120 -0.540893 6 6 0 -1.116807 -1.292787 0.075015 7 6 0 0.036437 -0.767465 -0.820720 8 6 0 0.036516 0.767374 -0.820799 9 6 0 1.365274 1.150076 -0.196552 10 8 0 2.044120 -0.000105 0.155842 11 6 0 1.365179 -1.150248 -0.196493 12 1 0 -0.847034 -1.261100 2.320727 13 1 0 -0.846921 1.261497 2.320569 14 1 0 -1.084582 2.371543 0.112732 15 1 0 -3.271415 1.158410 0.045081 16 1 0 -2.549349 1.164064 -1.549392 17 1 0 -3.271525 -1.158114 0.045161 18 1 0 -2.549401 -1.163976 -1.549284 19 1 0 -1.084802 -2.371408 0.113035 20 1 0 -0.032277 -1.195652 -1.811181 21 1 0 -0.032114 1.195463 -1.811308 22 8 0 1.804861 2.235993 0.009234 23 8 0 1.804694 -2.236191 0.009317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319391 0.000000 3 C 2.388570 1.514502 0.000000 4 C 2.867530 2.482728 1.550957 0.000000 5 C 2.482739 2.867543 2.537764 1.560417 0.000000 6 C 1.514503 2.388575 2.585707 2.537765 1.550957 7 C 2.471758 2.852133 2.525261 2.937614 2.496899 8 C 2.852114 2.471746 1.551862 2.496919 2.937604 9 C 3.367176 2.881480 2.500843 3.843280 4.284872 10 O 3.328396 3.328411 3.416021 4.609071 4.609053 11 C 2.881543 3.367253 3.493190 4.284903 3.843278 12 H 1.070995 2.115495 3.411698 3.861211 3.312513 13 H 2.115496 1.070995 2.262080 3.312500 3.861226 14 H 3.311976 2.170573 1.079766 2.192976 3.494299 15 H 3.259208 2.750651 2.159123 1.081656 2.187400 16 H 3.848735 3.426534 2.169628 1.084048 2.192687 17 H 2.750696 3.259259 3.263704 2.187402 1.081655 18 H 3.426538 3.848731 3.275181 2.192686 1.084048 19 H 2.170574 3.311980 3.664666 3.494299 2.192976 20 H 3.422794 3.856207 3.305460 3.367092 2.757913 21 H 3.856203 3.422789 2.177936 2.757972 3.367114 22 O 4.248325 3.485369 3.070693 4.525487 5.240071 23 O 3.485506 4.248459 4.581856 5.240119 4.525507 6 7 8 9 10 6 C 0.000000 7 C 1.551862 0.000000 8 C 2.525252 1.534839 0.000000 9 C 3.493144 2.415028 1.517150 0.000000 10 O 3.415995 2.360785 2.360789 1.381278 0.000000 11 C 2.500858 1.517148 2.415032 2.300324 1.381278 12 H 2.262079 3.300438 3.842467 4.128532 3.825652 13 H 3.411703 3.842488 3.300426 3.352928 3.825677 14 H 3.664666 3.461415 2.168341 2.754893 3.926239 15 H 3.263678 3.924346 3.441666 4.642988 5.441446 16 H 3.275209 3.308786 2.715679 4.141817 5.036177 17 H 2.159129 3.441653 3.924350 5.185178 5.441445 18 H 2.169623 2.715618 3.308741 4.744407 5.036118 19 H 1.079766 2.168342 3.461409 4.301112 3.926202 20 H 2.177929 1.081238 2.199786 3.172162 3.099990 21 H 3.305474 2.199784 1.081239 2.135928 3.099969 22 O 4.581785 3.582863 2.443940 1.189454 2.253636 23 O 3.070748 2.443941 3.582868 3.420858 2.253636 11 12 13 14 15 11 C 0.000000 12 H 3.352995 0.000000 13 H 4.128620 2.522598 0.000000 14 H 4.301159 4.257672 2.482585 0.000000 15 H 5.185196 4.112203 3.326656 2.501701 0.000000 16 H 4.744461 4.874128 4.228990 2.523134 1.750359 17 H 4.643004 3.326705 4.112263 4.152802 2.316524 18 H 4.141759 4.229003 4.874127 4.172276 2.908054 19 H 2.754895 2.482584 4.257675 4.742951 4.152771 20 H 2.135922 4.211980 4.875714 4.187322 4.413539 21 H 3.172131 4.875706 4.211968 2.488530 3.733714 22 O 3.420859 4.960364 3.650187 2.894472 5.189513 23 O 1.189454 3.650353 4.960521 5.439653 6.106674 16 17 18 19 20 16 H 0.000000 17 H 2.908032 0.000000 18 H 2.328040 1.750358 0.000000 19 H 4.172305 2.501689 2.523142 0.000000 20 H 3.460122 3.733650 2.530910 2.488537 0.000000 21 H 2.531020 4.413569 3.460107 4.187340 2.391115 22 O 4.747367 6.106632 5.740066 5.439584 4.297112 23 O 5.740122 5.189560 4.747317 2.894516 2.787722 21 22 23 21 H 0.000000 22 O 2.787750 0.000000 23 O 4.297066 4.472184 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): 1.2935791 0.9250314 0.6798370 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 837.6685610931 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= 3.11D-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\Files\endo_IRC.chk" B after Tr= -0.000406 0.000000 0.000087 Rot= 1.000000 0.000000 0.000135 0.000000 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) = -605.720973003 A.U. after 12 cycles NFock= 12 Conv=0.25D-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= 1.17D-01 4.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-06 2.21D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-10 1.09D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.72D-13 8.40D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.72D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000796994 -0.000008301 0.000330994 2 6 -0.000797256 0.000007482 0.000331218 3 6 -0.000159538 0.000020297 0.000271705 4 6 0.000056029 0.000016344 -0.000279239 5 6 0.000055325 -0.000016231 -0.000277796 6 6 -0.000159503 -0.000020455 0.000271257 7 6 -0.000012312 0.000018439 0.000505108 8 6 -0.000012241 -0.000018024 0.000505428 9 6 0.000341578 0.000025492 -0.000103615 10 8 0.001317731 -0.000000005 -0.002447845 11 6 0.000341414 -0.000025285 -0.000103549 12 1 -0.000113405 0.000010239 0.000011655 13 1 -0.000113449 -0.000010350 0.000011678 14 1 -0.000015778 0.000001674 0.000023470 15 1 -0.000006100 -0.000002030 -0.000059457 16 1 0.000041342 -0.000002603 -0.000016898 17 1 -0.000006218 0.000002139 -0.000058987 18 1 0.000040992 0.000002388 -0.000016879 19 1 -0.000015770 -0.000001693 0.000023378 20 1 -0.000007971 0.000012998 0.000038711 21 1 -0.000007987 -0.000012927 0.000038754 22 8 0.000015388 -0.000025172 0.000500145 23 8 0.000014724 0.000025585 0.000500762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447845 RMS 0.000397312 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 = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.012678712 at pt 96 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 6.32586 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965134 -0.659582 1.445521 2 6 0 -0.965079 0.659867 1.445442 3 6 0 -1.118791 1.293218 0.078442 4 6 0 -2.443754 0.780429 -0.544809 5 6 0 -2.443823 -0.780253 -0.544718 6 6 0 -1.118907 -1.293087 0.078599 7 6 0 0.035943 -0.767460 -0.813984 8 6 0 0.036023 0.767375 -0.814059 9 6 0 1.368898 1.150367 -0.198496 10 8 0 2.059067 -0.000105 0.130815 11 6 0 1.368800 -1.150536 -0.198435 12 1 0 -0.865165 -1.261105 2.325982 13 1 0 -0.865058 1.261488 2.325831 14 1 0 -1.087021 2.371838 0.116649 15 1 0 -3.273982 1.158475 0.036345 16 1 0 -2.542655 1.164048 -1.553882 17 1 0 -3.274088 -1.158159 0.036475 18 1 0 -2.542750 -1.163981 -1.553746 19 1 0 -1.087237 -2.371705 0.116938 20 1 0 -0.034453 -1.193571 -1.805434 21 1 0 -0.034293 1.193394 -1.805554 22 8 0 1.805164 2.236139 0.014952 23 8 0 1.804989 -2.236333 0.015042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319448 0.000000 3 C 2.388711 1.514414 0.000000 4 C 2.867291 2.482361 1.551426 0.000000 5 C 2.482364 2.867292 2.538369 1.560681 0.000000 6 C 1.514415 2.388713 2.586305 2.538370 1.551427 7 C 2.473693 2.853825 2.525120 2.935526 2.494375 8 C 2.853808 2.473683 1.551342 2.494385 2.935529 9 C 3.380297 2.896648 2.507129 3.846180 4.287657 10 O 3.362908 3.362925 3.431356 4.619643 4.619631 11 C 2.896701 3.380367 3.498099 4.287676 3.846182 12 H 1.070998 2.115529 3.411792 3.860213 3.311238 13 H 2.115530 1.070998 2.261889 3.311234 3.860214 14 H 3.312138 2.170577 1.079764 2.193362 3.494852 15 H 3.259124 2.750491 2.159810 1.081637 2.187571 16 H 3.848456 3.426206 2.169921 1.084054 2.192826 17 H 2.750501 3.259130 3.264401 2.187571 1.081637 18 H 3.426207 3.848454 3.275596 2.192825 1.084054 19 H 2.170578 3.312141 3.665261 3.494853 2.193361 20 H 3.423451 3.856098 3.302862 3.360146 2.750509 21 H 3.856095 3.423447 2.176130 2.750549 3.360182 22 O 4.255147 3.493592 3.072889 4.526117 5.240777 23 O 3.493709 4.255267 4.583693 5.240811 4.526136 6 7 8 9 10 6 C 0.000000 7 C 1.551343 0.000000 8 C 2.525114 1.534835 0.000000 9 C 3.498059 2.415296 1.517286 0.000000 10 O 3.431333 2.361040 2.361042 1.381436 0.000000 11 C 2.507141 1.517285 2.415299 2.300903 1.381436 12 H 2.261889 3.303796 3.845351 4.144783 3.867817 13 H 3.411794 3.845370 3.303786 3.372704 3.867843 14 H 3.665261 3.461549 2.168351 2.760950 3.940073 15 H 3.264398 3.922741 3.439808 4.648823 5.458264 16 H 3.275601 3.305653 2.711875 4.139747 5.036795 17 H 2.159812 3.439801 3.922744 5.190551 5.458254 18 H 2.169919 2.711851 3.305653 4.742774 5.036773 19 H 1.079764 2.168352 3.461545 4.305472 3.940040 20 H 2.176125 1.081433 2.198431 3.169493 3.091318 21 H 3.302878 2.198430 1.081434 2.133877 3.091298 22 O 4.583631 3.583139 2.444256 1.189449 2.253592 23 O 3.072934 2.444258 3.583143 3.421332 2.253592 11 12 13 14 15 11 C 0.000000 12 H 3.372760 0.000000 13 H 4.144864 2.522592 0.000000 14 H 4.305514 4.257774 2.482464 0.000000 15 H 5.190576 4.110864 3.324947 2.502299 0.000000 16 H 4.742785 4.873262 4.228001 2.523550 1.750341 17 H 4.648834 3.324959 4.110871 4.153380 2.316634 18 H 4.139719 4.228004 4.873260 4.172695 2.908074 19 H 2.760948 2.482464 4.257777 4.743543 4.153375 20 H 2.133873 4.214646 4.876942 4.185026 4.406679 21 H 3.169465 4.876936 4.214634 2.488339 3.726848 22 O 3.421332 4.970134 3.663358 2.897152 5.192258 23 O 1.189449 3.663501 4.970276 5.441441 6.109102 16 17 18 19 20 16 H 0.000000 17 H 2.908070 0.000000 18 H 2.328029 1.750341 0.000000 19 H 4.172700 2.502296 2.523549 0.000000 20 H 3.451481 3.726811 2.521067 2.488346 0.000000 21 H 2.521126 4.406715 3.451519 4.185044 2.386965 22 O 4.744908 6.109053 5.738117 5.441380 4.296616 23 O 5.738129 5.192297 4.744879 2.897186 2.790167 21 22 23 21 H 0.000000 22 O 2.790191 0.000000 23 O 4.296575 4.472472 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): 1.2931169 0.9218454 0.6781435 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 837.1046896752 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= 3.13D-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\Files\endo_IRC.chk" B after Tr= -0.000376 0.000000 0.000074 Rot= 1.000000 0.000000 0.000131 0.000000 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) = -605.721171672 A.U. after 12 cycles NFock= 12 Conv=0.27D-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= 1.17D-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= 1.55D-02 4.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-06 2.22D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-10 1.06D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.68D-13 8.35D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.70D-15 5.70D-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 -0.000491429 -0.000005756 0.000204278 2 6 -0.000491558 0.000005328 0.000204410 3 6 -0.000098863 0.000012071 0.000171855 4 6 0.000038877 0.000012761 -0.000174100 5 6 0.000038622 -0.000012761 -0.000173531 6 6 -0.000098784 -0.000012145 0.000171590 7 6 0.000001782 0.000017779 0.000315668 8 6 0.000001810 -0.000017500 0.000315853 9 6 0.000242297 0.000017816 -0.000057028 10 8 0.000744318 -0.000000039 -0.001654567 11 6 0.000242188 -0.000017716 -0.000056956 12 1 -0.000068802 0.000008678 0.000001460 13 1 -0.000068825 -0.000008741 0.000001471 14 1 -0.000009953 0.000000962 0.000014479 15 1 0.000000791 -0.000002309 -0.000039797 16 1 0.000026699 -0.000002670 -0.000006017 17 1 0.000000696 0.000002323 -0.000039574 18 1 0.000026548 0.000002559 -0.000006072 19 1 -0.000009937 -0.000000973 0.000014429 20 1 -0.000002874 0.000008360 0.000025151 21 1 -0.000002883 -0.000008315 0.000025175 22 8 -0.000010073 -0.000069920 0.000370675 23 8 -0.000010648 0.000070207 0.000371145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654567 RMS 0.000258953 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 = 0.000000089 at pt 47 Maximum DWI gradient std dev = 0.019080417 at pt 145 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 6.60150 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975160 -0.659610 1.449548 2 6 0 -0.975106 0.659886 1.449472 3 6 0 -1.120742 1.293505 0.081792 4 6 0 -2.442855 0.780553 -0.548421 5 6 0 -2.442929 -0.780380 -0.548322 6 6 0 -1.120857 -1.293376 0.081942 7 6 0 0.035463 -0.767475 -0.807683 8 6 0 0.035542 0.767395 -0.807755 9 6 0 1.372317 1.150568 -0.200514 10 8 0 2.073421 -0.000105 0.104979 11 6 0 1.372217 -1.150733 -0.200451 12 1 0 -0.882053 -1.261110 2.330779 13 1 0 -0.881950 1.261480 2.330634 14 1 0 -1.089300 2.372121 0.120330 15 1 0 -3.276306 1.158529 0.028111 16 1 0 -2.536301 1.164032 -1.558071 17 1 0 -3.276409 -1.158203 0.028267 18 1 0 -2.536421 -1.163977 -1.557922 19 1 0 -1.089512 -2.371990 0.120606 20 1 0 -0.036532 -1.191562 -1.800095 21 1 0 -0.036377 1.191396 -1.800209 22 8 0 1.805188 2.235920 0.021735 23 8 0 1.805003 -2.236111 0.021835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319496 0.000000 3 C 2.388851 1.514342 0.000000 4 C 2.867068 2.482020 1.551861 0.000000 5 C 2.482018 2.867063 2.538941 1.560933 0.000000 6 C 1.514343 2.388852 2.586882 2.538941 1.551861 7 C 2.475497 2.855409 2.524998 2.933542 2.491959 8 C 2.855394 2.475488 1.550831 2.491963 2.933553 9 C 3.392653 2.910949 2.513060 3.848830 4.290179 10 O 3.396565 3.396581 3.446250 4.629591 4.629584 11 C 2.910992 3.392715 3.502685 4.290189 3.848833 12 H 1.070999 2.115558 3.411887 3.859311 3.310085 13 H 2.115558 1.070999 2.261711 3.310087 3.859305 14 H 3.312286 2.170578 1.079762 2.193725 3.495378 15 H 3.259046 2.750351 2.160453 1.081617 2.187729 16 H 3.848194 3.425902 2.170189 1.084058 2.192954 17 H 2.750342 3.259028 3.265064 2.187729 1.081616 18 H 3.425901 3.848195 3.275978 2.192954 1.084058 19 H 2.170578 3.312287 3.665834 3.495378 2.193724 20 H 3.424058 3.855965 3.300389 3.353553 2.743493 21 H 3.855963 3.424054 2.174443 2.743521 3.353597 22 O 4.260643 3.500336 3.074543 4.526482 5.241138 23 O 3.500432 4.260746 4.584950 5.241160 4.526495 6 7 8 9 10 6 C 0.000000 7 C 1.550832 0.000000 8 C 2.524994 1.534870 0.000000 9 C 3.502651 2.415517 1.517409 0.000000 10 O 3.446229 2.361161 2.361162 1.381636 0.000000 11 C 2.513068 1.517409 2.415519 2.301301 1.381637 12 H 2.261711 3.306881 3.848013 4.160026 3.908854 13 H 3.411888 3.848030 3.306871 3.391273 3.908881 14 H 3.665834 3.461699 2.168353 2.766711 3.953541 15 H 3.265072 3.921206 3.438022 4.654249 5.474296 16 H 3.275970 3.302691 2.708260 4.137685 5.036912 17 H 2.160453 3.438019 3.921209 5.195519 5.474281 18 H 2.170189 2.708257 3.302718 4.741088 5.036912 19 H 1.079762 2.168354 3.461696 4.309540 3.953509 20 H 2.174440 1.081625 2.197145 3.166874 3.082333 21 H 3.300406 2.197144 1.081626 2.131926 3.082314 22 O 4.584898 3.583328 2.444640 1.189437 2.253593 23 O 3.074576 2.444640 3.583330 3.421439 2.253594 11 12 13 14 15 11 C 0.000000 12 H 3.391319 0.000000 13 H 4.160099 2.522589 0.000000 14 H 4.309578 4.257863 2.482330 0.000000 15 H 5.195545 4.109669 3.323425 2.502860 0.000000 16 H 4.741073 4.872474 4.227103 2.523950 1.750318 17 H 4.654255 3.323416 4.109647 4.153927 2.316732 18 H 4.137675 4.227100 4.872472 4.173090 2.908086 19 H 2.766705 2.482330 4.257865 4.744111 4.153936 20 H 2.131924 4.217092 4.878019 4.182845 4.400159 21 H 3.166848 4.878013 4.217081 2.488218 3.720346 22 O 3.421439 4.978169 3.674406 2.899367 5.194458 23 O 1.189437 3.674524 4.978294 5.442654 6.110918 16 17 18 19 20 16 H 0.000000 17 H 2.908093 0.000000 18 H 2.328009 1.750318 0.000000 19 H 4.173081 2.502863 2.523945 0.000000 20 H 3.443289 3.720326 2.511743 2.488226 0.000000 21 H 2.511772 4.400199 3.443357 4.182863 2.382958 22 O 4.742705 6.110871 5.736217 5.442600 4.296350 23 O 5.736200 5.194485 4.742686 2.899386 2.793163 21 22 23 21 H 0.000000 22 O 2.793183 0.000000 23 O 4.296315 4.472030 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): 1.2928217 0.9188582 0.6766123 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 836.5883763765 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\Files\endo_IRC.chk" B after Tr= -0.000347 0.000000 0.000066 Rot= 1.000000 0.000000 0.000122 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) = -605.721286289 A.U. after 12 cycles NFock= 12 Conv=0.27D-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= 1.17D-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= 1.55D-02 4.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-10 1.02D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.65D-13 8.29D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.69D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000215358 -0.000003847 0.000088118 2 6 -0.000215386 0.000003627 0.000088199 3 6 -0.000043203 0.000004600 0.000077583 4 6 0.000016800 0.000008590 -0.000074025 5 6 0.000016771 -0.000008579 -0.000073967 6 6 -0.000043156 -0.000004633 0.000077424 7 6 0.000015819 0.000017449 0.000141035 8 6 0.000015823 -0.000017325 0.000141115 9 6 0.000156107 0.000018604 -0.000008007 10 8 0.000228960 -0.000000053 -0.000852960 11 6 0.000156079 -0.000018613 -0.000007909 12 1 -0.000029385 0.000007390 -0.000007634 13 1 -0.000029392 -0.000007426 -0.000007629 14 1 -0.000004609 0.000000326 0.000005940 15 1 0.000005473 -0.000002139 -0.000019805 16 1 0.000011773 -0.000002315 0.000002589 17 1 0.000005418 0.000002122 -0.000019744 18 1 0.000011739 0.000002285 0.000002525 19 1 -0.000004600 -0.000000333 0.000005915 20 1 0.000002025 0.000004006 0.000012513 21 1 0.000002018 -0.000003985 0.000012523 22 8 -0.000029684 -0.000102667 0.000207926 23 8 -0.000030033 0.000102916 0.000208277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852960 RMS 0.000127365 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 = 0.000000077 at pt 93 Maximum DWI gradient std dev = 0.036914488 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27557 NET REACTION COORDINATE UP TO THIS POINT = 6.87707 # OF POINTS ALONG THE PATH = 25 # 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 -0.896904 -0.702783 1.420192 2 6 0 -0.896601 0.703220 1.419959 3 6 0 -1.345897 1.365253 0.318476 4 6 0 -2.456063 0.780210 -0.534107 5 6 0 -2.455890 -0.780188 -0.534330 6 6 0 -1.346259 -1.365136 0.318924 7 6 0 0.280308 -0.679234 -1.110197 8 6 0 0.280270 0.679203 -1.110122 9 6 0 1.378501 1.146220 -0.233329 10 8 0 1.924412 -0.000101 0.342043 11 6 0 1.378372 -1.146398 -0.233328 12 1 0 -0.341030 -1.225923 2.173294 13 1 0 -0.340455 1.226445 2.172824 14 1 0 -1.177387 2.422456 0.232535 15 1 0 -3.390432 1.127628 -0.105412 16 1 0 -2.413677 1.169674 -1.542466 17 1 0 -3.390552 -1.127992 -0.106582 18 1 0 -2.412495 -1.169403 -1.542736 19 1 0 -1.177943 -2.422406 0.233360 20 1 0 -0.148777 -1.327222 -1.838116 21 1 0 -0.148459 1.327221 -1.838245 22 8 0 1.789404 2.239735 0.001295 23 8 0 1.789189 -2.239939 0.001321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406003 0.000000 3 C 2.385821 1.361403 0.000000 4 C 2.906807 2.501244 1.517115 0.000000 5 C 2.501317 2.907082 2.561694 1.560398 0.000000 6 C 1.361405 2.385911 2.730389 2.561608 1.517065 7 C 2.790922 3.114159 2.977512 3.154296 2.797962 8 C 3.114178 2.790504 2.270677 2.798126 3.154033 9 C 3.366067 2.847051 2.788334 3.863716 4.301650 10 O 3.100965 3.100754 3.543962 4.534874 4.534711 11 C 2.847420 3.365999 3.746267 4.301764 3.863454 12 H 1.072303 2.144240 3.341302 3.978436 3.464468 13 H 2.144297 1.072319 2.113951 3.464447 3.978734 14 H 3.355043 2.108219 1.073993 2.218044 3.532644 15 H 3.448993 2.953992 2.101492 1.085138 2.167280 16 H 3.818905 3.360813 2.154417 1.081789 2.195468 17 H 2.954679 3.450139 3.252316 2.167322 1.085141 18 H 3.360609 3.818667 3.320575 2.195500 1.081782 19 H 2.108236 3.355102 3.792336 3.532612 2.217967 20 H 3.400910 3.911137 3.651494 3.386042 2.705896 21 H 3.911329 3.400734 2.467135 2.706480 3.386090 22 O 4.229412 3.404131 3.270388 4.521156 5.237303 23 O 3.404576 4.229444 4.788190 5.237379 4.520894 6 7 8 9 10 6 C 0.000000 7 C 2.271248 0.000000 8 C 2.977766 1.358437 0.000000 9 C 3.746493 2.303737 1.480872 0.000000 10 O 3.544171 2.296366 2.296397 1.393960 0.000000 11 C 2.788628 1.480839 2.303782 2.292617 1.393990 12 H 2.113895 3.386184 3.846601 3.791527 3.160434 13 H 3.341389 3.846451 3.385632 2.958178 3.160031 14 H 3.792339 3.680799 2.639398 2.894541 3.937249 15 H 3.251550 4.212918 3.832046 4.770684 5.451564 16 H 3.321057 3.295888 2.772153 4.011858 4.872244 17 H 2.101530 3.831950 4.212835 5.285071 5.451811 18 H 2.154286 2.771019 3.294765 4.631232 4.871183 19 H 1.073998 2.640131 3.681210 4.414555 3.937509 20 H 2.467433 1.064833 2.177107 3.320517 3.288230 21 H 3.651971 2.177098 1.064847 2.222639 3.288196 22 O 4.788357 3.468885 2.438851 1.191497 2.269626 23 O 3.270655 2.438850 3.468938 3.419035 2.269637 11 12 13 14 15 11 C 0.000000 12 H 2.958800 0.000000 13 H 3.791348 2.452368 0.000000 14 H 4.414255 4.216243 2.428089 0.000000 15 H 5.284794 4.475551 3.808212 2.586185 0.000000 16 H 4.632242 4.882788 4.254980 2.499701 1.738085 17 H 4.770644 3.808807 4.476847 4.197473 2.255621 18 H 4.010705 4.254767 4.882501 4.192675 2.880731 19 H 2.894951 2.428032 4.216280 4.844862 4.196739 20 H 2.222662 4.017292 4.758739 4.405192 4.420054 21 H 3.320506 4.758999 4.016926 2.558586 3.681431 22 O 3.419048 4.611628 3.206025 2.981394 5.298949 23 O 1.191497 3.206794 4.611575 5.531000 6.179027 16 17 18 19 20 16 H 0.000000 17 H 2.880159 0.000000 18 H 2.339077 1.738058 0.000000 19 H 4.193285 2.585867 2.499731 0.000000 20 H 3.384032 3.680626 2.288357 2.559224 0.000000 21 H 2.289874 4.420170 3.383241 4.405802 2.654443 22 O 4.603707 6.179415 5.626918 5.531235 4.456810 23 O 5.627861 5.298848 4.602642 2.981779 2.823525 21 22 23 21 H 0.000000 22 O 2.823455 0.000000 23 O 4.456805 4.479674 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): 1.2339075 0.8923087 0.6712858 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 824.0046698995 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\Files\endo_IRC.chk" B after Tr= 0.007027 -0.000002 -0.004524 Rot= 0.999999 0.000000 -0.001623 -0.000001 Ang= -0.19 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) = -605.610898316 A.U. after 17 cycles NFock= 17 Conv=0.43D-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= 1.19D-01 9.06D-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= 1.79D-02 4.06D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.96D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-10 2.50D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-12 1.77D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.38D-15 9.62D-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 0.000015009 -0.001229635 -0.000281856 2 6 -0.000008475 0.001212831 -0.000280314 3 6 -0.004347984 0.001886110 0.003921357 4 6 0.000073014 0.000109404 0.000266524 5 6 0.000066608 -0.000108535 0.000258538 6 6 -0.004327649 -0.001865713 0.003929484 7 6 0.003976753 0.000524286 -0.004385737 8 6 0.004014733 -0.000541821 -0.004422788 9 6 0.000619270 -0.000204704 -0.000080532 10 8 0.000201043 0.000001121 0.000691573 11 6 0.000620922 0.000212547 -0.000094833 12 1 0.000216454 0.000001071 -0.000220052 13 1 0.000208490 -0.000010871 -0.000228587 14 1 -0.000252404 0.000087106 0.000226279 15 1 -0.000103530 -0.000041076 -0.000254280 16 1 0.000224322 0.000028610 0.000046072 17 1 -0.000103106 0.000048640 -0.000250293 18 1 0.000208832 -0.000024545 0.000041157 19 1 -0.000246241 -0.000081976 0.000228438 20 1 -0.000041094 0.000237519 0.000397359 21 1 -0.000059033 -0.000240572 0.000405370 22 8 -0.000477116 -0.000121861 0.000042080 23 8 -0.000478818 0.000122062 0.000045038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422788 RMS 0.001489610 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 = 0.000008601 at pt 18 Maximum DWI gradient std dev = 0.046593278 at pt 26 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 0.27563 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897228 -0.707203 1.418495 2 6 0 -0.896988 0.707605 1.418270 3 6 0 -1.359906 1.370771 0.332301 4 6 0 -2.455961 0.780448 -0.533465 5 6 0 -2.455821 -0.780394 -0.533660 6 6 0 -1.360200 -1.370623 0.332702 7 6 0 0.294032 -0.674819 -1.123807 8 6 0 0.294052 0.674737 -1.123799 9 6 0 1.380395 1.145561 -0.233858 10 8 0 1.924898 -0.000099 0.343707 11 6 0 1.380277 -1.145732 -0.233858 12 1 0 -0.331315 -1.226413 2.166831 13 1 0 -0.330835 1.226878 2.166380 14 1 0 -1.186898 2.426743 0.240848 15 1 0 -3.395370 1.126470 -0.114432 16 1 0 -2.405993 1.169966 -1.541584 17 1 0 -3.395467 -1.126688 -0.115386 18 1 0 -2.405085 -1.169682 -1.541823 19 1 0 -1.187351 -2.426654 0.241612 20 1 0 -0.156122 -1.328445 -1.832580 21 1 0 -0.155993 1.328376 -1.832649 22 8 0 1.788394 2.239629 0.001557 23 8 0 1.788181 -2.239828 0.001586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414808 0.000000 3 C 2.389951 1.354035 0.000000 4 C 2.907388 2.498995 1.516367 0.000000 5 C 2.499095 2.907599 2.564845 1.560842 0.000000 6 C 1.354036 2.389990 2.741394 2.564770 1.516357 7 C 2.807748 3.129182 3.006693 3.166823 2.814446 8 C 3.129244 2.807450 2.310902 2.814647 3.166618 9 C 3.369061 2.847421 2.807224 3.865320 4.302992 10 O 3.101542 3.101383 3.559404 4.535484 4.535343 11 C 2.847736 3.369023 3.763233 4.303098 3.865100 12 H 1.072308 2.149594 3.341985 3.979097 3.464839 13 H 2.149605 1.072306 2.107970 3.464768 3.979311 14 H 3.360414 2.103761 1.073952 2.218190 3.534934 15 H 3.457302 2.960834 2.098182 1.085269 2.166710 16 H 3.816046 3.354342 2.155474 1.081907 2.195973 17 H 2.961411 3.458197 3.252880 2.166709 1.085268 18 H 3.354252 3.815851 3.325454 2.195993 1.081902 19 H 2.103743 3.360418 3.802425 3.534915 2.218160 20 H 3.391853 3.906713 3.663546 3.379998 2.697437 21 H 3.906783 3.391594 2.477542 2.697769 3.379866 22 O 4.231323 3.400802 3.282697 4.519956 5.236445 23 O 3.401175 4.231369 4.801692 5.236515 4.519733 6 7 8 9 10 6 C 0.000000 7 C 2.311286 0.000000 8 C 3.006899 1.349556 0.000000 9 C 3.763381 2.299126 1.481152 0.000000 10 O 3.559540 2.295336 2.295351 1.393773 0.000000 11 C 2.807450 1.481113 2.299127 2.291293 1.393796 12 H 2.107944 3.394645 3.851455 3.784115 3.149306 13 H 3.342002 3.851265 3.394204 2.948909 3.148959 14 H 3.802428 3.697989 2.669269 2.908223 3.947584 15 H 3.252279 4.227903 3.851586 4.777296 5.457500 16 H 3.325842 3.296651 2.776696 4.005930 4.866210 17 H 2.098237 3.851428 4.227833 5.290180 5.457678 18 H 2.155460 2.775763 3.295750 4.626120 4.865378 19 H 1.073954 2.669792 3.698314 4.424942 3.947745 20 H 2.477909 1.064060 2.172041 3.322274 3.291105 21 H 3.663804 2.172043 1.064074 2.224869 3.291121 22 O 4.801793 3.463173 2.438928 1.191162 2.269819 23 O 3.282904 2.438902 3.463178 3.417979 2.269829 11 12 13 14 15 11 C 0.000000 12 H 2.949468 0.000000 13 H 3.783955 2.453292 0.000000 14 H 4.424738 4.217462 2.424911 0.000000 15 H 5.289987 4.486497 3.821460 2.587331 0.000000 16 H 4.626926 4.878449 4.249531 2.498549 1.737101 17 H 4.777251 3.821974 4.487504 4.198994 2.253158 18 H 4.005035 4.249454 4.878194 4.194779 2.879310 19 H 2.908530 2.424839 4.217422 4.853397 4.198429 20 H 2.224819 4.004547 4.748882 4.411693 4.412637 21 H 3.322269 4.749056 4.004136 2.562921 3.672411 22 O 3.417988 4.603805 3.194253 2.990758 5.303205 23 O 1.191162 3.194927 4.603760 5.539424 6.181797 16 17 18 19 20 16 H 0.000000 17 H 2.878839 0.000000 18 H 2.339648 1.737074 0.000000 19 H 4.195301 2.587110 2.498699 0.000000 20 H 3.374708 3.671895 2.273231 2.563547 0.000000 21 H 2.274273 4.412542 3.373913 4.412087 2.656821 22 O 4.595471 6.182085 5.620560 5.539574 4.458290 23 O 5.621313 5.303109 4.594649 2.991038 2.824022 21 22 23 21 H 0.000000 22 O 2.824064 0.000000 23 O 4.458286 4.479456 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): 1.2306749 0.8892919 0.6698778 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 823.1654794119 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\Files\endo_IRC.chk" B after Tr= -0.000092 0.000001 -0.000013 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) = -605.612252941 A.U. after 13 cycles NFock= 13 Conv=0.53D-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= 1.19D-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= 1.80D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-06 2.20D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-10 2.43D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-12 1.79D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.34D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026832 -0.001845877 -0.000508502 2 6 -0.000036242 0.001840524 -0.000502680 3 6 -0.007072749 0.002870701 0.006530245 4 6 -0.000076550 0.000146480 0.000429551 5 6 -0.000080464 -0.000137797 0.000442169 6 6 -0.007058379 -0.002864795 0.006515583 7 6 0.006737585 0.001326877 -0.006994621 8 6 0.006741281 -0.001332562 -0.007005818 9 6 0.001091123 -0.000336002 -0.000335607 10 8 0.000327991 0.000000099 0.001150009 11 6 0.001092731 0.000335828 -0.000330691 12 1 0.000364446 0.000000222 -0.000295285 13 1 0.000363362 -0.000000744 -0.000294319 14 1 -0.000459197 0.000184908 0.000395904 15 1 -0.000201158 -0.000076589 -0.000423242 16 1 0.000343836 0.000012502 0.000065020 17 1 -0.000201218 0.000077926 -0.000418659 18 1 0.000340610 -0.000013405 0.000065628 19 1 -0.000458355 -0.000184305 0.000393916 20 1 -0.000139285 0.000151095 0.000360516 21 1 -0.000137200 -0.000154875 0.000362950 22 8 -0.000729215 -0.000092671 0.000198037 23 8 -0.000726119 0.000092459 0.000199897 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072749 RMS 0.002435270 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 = 0.000007661 at pt 14 Maximum DWI gradient std dev = 0.026869048 at pt 25 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 = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 0.55121 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897391 -0.711096 1.417229 2 6 0 -0.897166 0.711488 1.417014 3 6 0 -1.374087 1.376292 0.345776 4 6 0 -2.456277 0.780681 -0.532618 5 6 0 -2.456144 -0.780614 -0.532792 6 6 0 -1.374358 -1.376132 0.346152 7 6 0 0.307904 -0.671173 -1.137629 8 6 0 0.307932 0.671078 -1.137633 9 6 0 1.382690 1.144915 -0.234711 10 8 0 1.925388 -0.000099 0.345444 11 6 0 1.382575 -1.145087 -0.234702 12 1 0 -0.322339 -1.226845 2.160983 13 1 0 -0.321882 1.227295 2.160547 14 1 0 -1.198567 2.431522 0.250590 15 1 0 -3.401033 1.125222 -0.124203 16 1 0 -2.397936 1.170018 -1.540485 17 1 0 -3.401111 -1.125406 -0.125078 18 1 0 -2.397092 -1.169746 -1.540692 19 1 0 -1.199006 -2.431424 0.251321 20 1 0 -0.161102 -1.329326 -1.828870 21 1 0 -0.160975 1.329240 -1.828944 22 8 0 1.787347 2.239577 0.001965 23 8 0 1.787137 -2.239777 0.001997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422584 0.000000 3 C 2.394251 1.347949 0.000000 4 C 2.908165 2.497334 1.515738 0.000000 5 C 2.497423 2.908354 2.568067 1.561295 0.000000 6 C 1.347952 2.394288 2.752424 2.568001 1.515733 7 C 2.825177 3.144860 3.036724 3.180348 2.831566 8 C 3.144921 2.824910 2.350961 2.831768 3.180151 9 C 3.372307 2.848473 2.826715 3.867697 4.305016 10 O 3.101986 3.101842 3.575050 4.536474 4.536333 11 C 2.848766 3.372277 3.780673 4.305127 3.867487 12 H 1.072312 2.154310 3.343272 3.979867 3.465353 13 H 2.154320 1.072311 2.103029 3.465291 3.980056 14 H 3.365680 2.099977 1.073955 2.218226 3.537373 15 H 3.466453 2.969154 2.095812 1.085391 2.166095 16 H 3.812912 3.348038 2.156107 1.082027 2.196315 17 H 2.969676 3.467270 3.254077 2.166095 1.085391 18 H 3.347949 3.812722 3.329806 2.196334 1.082023 19 H 2.099962 3.365686 3.812909 3.537359 2.218198 20 H 3.385482 3.904161 3.677062 3.376422 2.692233 21 H 3.904218 3.385238 2.490634 2.692543 3.376284 22 O 4.232878 3.397650 3.295167 4.519125 5.235908 23 O 3.398005 4.232933 4.815338 5.235986 4.518915 6 7 8 9 10 6 C 0.000000 7 C 2.351293 0.000000 8 C 3.036905 1.342251 0.000000 9 C 3.780793 2.295344 1.481517 0.000000 10 O 3.575162 2.294798 2.294811 1.393614 0.000000 11 C 2.826915 1.481482 2.295342 2.290002 1.393632 12 H 2.103008 3.403941 3.857489 3.777793 3.139006 13 H 3.343287 3.857302 3.403533 2.941023 3.138681 14 H 3.812908 3.717973 2.701086 2.924681 3.959908 15 H 3.253524 4.243851 3.871655 4.785040 5.464217 16 H 3.330164 3.297551 2.780819 3.999851 4.859736 17 H 2.095865 3.871482 4.243775 5.296331 5.464365 18 H 2.156099 2.779935 3.296703 4.620606 4.858952 19 H 1.073956 2.701562 3.718276 4.437520 3.960054 20 H 2.490964 1.063460 2.167815 3.323629 3.293619 21 H 3.677279 2.167813 1.063467 2.226759 3.293632 22 O 4.815412 3.458308 2.438758 1.190818 2.270062 23 O 3.295357 2.438729 3.458306 3.416980 2.270072 11 12 13 14 15 11 C 0.000000 12 H 2.941551 0.000000 13 H 3.777643 2.454140 0.000000 14 H 4.437334 4.219126 2.422122 0.000000 15 H 5.296170 4.498072 3.835580 2.588001 0.000000 16 H 4.621368 4.873799 4.243928 2.497565 1.736106 17 H 4.784982 3.836040 4.498992 4.200484 2.250627 18 H 3.999013 4.243850 4.873549 4.196938 2.877710 19 H 2.924968 2.422058 4.219090 4.862946 4.199961 20 H 2.226714 3.994425 4.741056 4.420913 4.407703 21 H 3.323619 4.741215 3.994036 2.572175 3.666843 22 O 3.416987 4.596543 3.183243 3.002388 5.308200 23 O 1.190817 3.183888 4.596509 5.549528 6.185164 16 17 18 19 20 16 H 0.000000 17 H 2.877274 0.000000 18 H 2.339764 1.736083 0.000000 19 H 4.197426 2.587784 2.497710 0.000000 20 H 3.366498 3.666353 2.260125 2.572753 0.000000 21 H 2.261096 4.407598 3.365745 4.421267 2.658566 22 O 4.586905 6.185413 5.613627 5.549660 4.459314 23 O 5.614338 5.308097 4.586135 3.002656 2.824294 21 22 23 21 H 0.000000 22 O 2.824340 0.000000 23 O 4.459301 4.479354 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): 1.2271959 0.8860099 0.6683502 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 822.2313903449 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\Files\endo_IRC.chk" B after Tr= -0.000106 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000010 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) = -605.614108273 A.U. after 12 cycles NFock= 12 Conv=0.88D-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= 1.20D-01 8.55D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-02 3.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-04 2.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.49D-06 2.21D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.03D-08 2.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-10 2.44D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-12 1.78D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.27D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000043322 -0.002003207 -0.000459191 2 6 0.000035304 0.001998170 -0.000453944 3 6 -0.008684891 0.003432499 0.007838277 4 6 -0.000375498 0.000181191 0.000637378 5 6 -0.000378852 -0.000174265 0.000648682 6 6 -0.008672702 -0.003425951 0.007824932 7 6 0.008315801 0.001393157 -0.008532596 8 6 0.008320819 -0.001399939 -0.008539098 9 6 0.001565219 -0.000396644 -0.000637260 10 8 0.000398239 -0.000000208 0.001447847 11 6 0.001566916 0.000396000 -0.000632691 12 1 0.000407101 -0.000010397 -0.000305619 13 1 0.000406090 0.000009761 -0.000304877 14 1 -0.000676047 0.000260129 0.000553641 15 1 -0.000277789 -0.000081292 -0.000547231 16 1 0.000437571 -0.000000346 0.000089968 17 1 -0.000277179 0.000082705 -0.000543435 18 1 0.000434624 -0.000000271 0.000091244 19 1 -0.000675427 -0.000259631 0.000552134 20 1 -0.000067985 0.000115477 0.000245518 21 1 -0.000068330 -0.000116175 0.000245453 22 8 -0.000889845 -0.000039900 0.000389062 23 8 -0.000886462 0.000039138 0.000391804 ------------------------------------------------------------------- Cartesian Forces: Max 0.008684891 RMS 0.002968677 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 = 0.000005731 at pt 33 Maximum DWI gradient std dev = 0.015141804 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 0.82681 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897375 -0.714464 1.416359 2 6 0 -0.897162 0.714849 1.416152 3 6 0 -1.388388 1.381740 0.358878 4 6 0 -2.457085 0.780926 -0.531533 5 6 0 -2.456957 -0.780848 -0.531689 6 6 0 -1.388642 -1.381570 0.359235 7 6 0 0.321861 -0.668300 -1.151580 8 6 0 0.321897 0.668196 -1.151593 9 6 0 1.385420 1.144302 -0.235934 10 8 0 1.925869 -0.000100 0.347232 11 6 0 1.385307 -1.144475 -0.235918 12 1 0 -0.314401 -1.227326 2.155935 13 1 0 -0.313963 1.227765 2.155511 14 1 0 -1.212712 2.436816 0.261942 15 1 0 -3.407371 1.124153 -0.134699 16 1 0 -2.389413 1.169841 -1.539108 17 1 0 -3.407431 -1.124310 -0.135509 18 1 0 -2.388621 -1.169580 -1.539287 19 1 0 -1.213140 -2.436709 0.262647 20 1 0 -0.163085 -1.329955 -1.827559 21 1 0 -0.162965 1.329858 -1.827635 22 8 0 1.786284 2.239595 0.002554 23 8 0 1.786079 -2.239797 0.002589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429314 0.000000 3 C 2.398631 1.343084 0.000000 4 C 2.909152 2.496237 1.515230 0.000000 5 C 2.496316 2.909322 2.571330 1.561774 0.000000 6 C 1.343088 2.398666 2.763310 2.571269 1.515226 7 C 2.843058 3.161070 3.067426 3.194879 2.849344 8 C 3.161131 2.842814 2.390762 2.849547 3.194689 9 C 3.375832 2.850263 2.846786 3.870951 4.307846 10 O 3.102267 3.102136 3.590811 4.537898 4.537757 11 C 2.850538 3.375809 3.798544 4.307962 3.870749 12 H 1.072314 2.158456 3.345158 3.980785 3.466008 13 H 2.158465 1.072313 2.099045 3.465954 3.980954 14 H 3.370858 2.096889 1.073985 2.218116 3.539967 15 H 3.476546 2.978895 2.094340 1.085508 2.165622 16 H 3.809406 3.341765 2.156224 1.082148 2.196508 17 H 2.979371 3.477299 3.255954 2.165621 1.085507 18 H 3.341675 3.809218 3.333576 2.196526 1.082144 19 H 2.096875 3.370865 3.823679 3.539956 2.218090 20 H 3.382457 3.904068 3.692582 3.376083 2.691216 21 H 3.904114 3.382223 2.507029 2.691504 3.375938 22 O 4.234070 3.394701 3.307783 4.518755 5.235799 23 O 3.395042 4.234132 4.829049 5.235885 4.518555 6 7 8 9 10 6 C 0.000000 7 C 2.391053 0.000000 8 C 3.067585 1.336496 0.000000 9 C 3.798641 2.292399 1.481955 0.000000 10 O 3.590904 2.294727 2.294738 1.393493 0.000000 11 C 2.846966 1.481924 2.292396 2.288777 1.393509 12 H 2.099027 3.414234 3.864921 3.772936 3.129905 13 H 3.345171 3.864736 3.413850 2.934941 3.129596 14 H 3.823675 3.740950 2.735164 2.944276 3.974484 15 H 3.255440 4.260764 3.892224 4.793902 5.471714 16 H 3.333909 3.298476 2.784423 3.993529 4.852700 17 H 2.094389 3.892038 4.260679 5.303594 5.471835 18 H 2.156220 2.783579 3.297671 4.614777 4.851955 19 H 1.073987 2.735605 3.741235 4.452498 3.974620 20 H 2.507333 1.062971 2.164426 3.324618 3.295749 21 H 3.692766 2.164427 1.062977 2.228326 3.295764 22 O 4.829101 3.454333 2.438398 1.190477 2.270357 23 O 3.307960 2.438369 3.454329 3.416072 2.270366 11 12 13 14 15 11 C 0.000000 12 H 2.935444 0.000000 13 H 3.772794 2.455091 0.000000 14 H 4.452327 4.221387 2.419743 0.000000 15 H 5.303460 4.510312 3.850321 2.587845 0.000000 16 H 4.615504 4.868822 4.238049 2.496725 1.735135 17 H 4.793833 3.850735 4.511161 4.201950 2.248463 18 H 3.992736 4.237970 4.868573 4.199200 2.876097 19 H 2.944548 2.419686 4.221353 4.873525 4.201461 20 H 2.228283 3.987687 4.735984 4.433542 4.406111 21 H 3.324610 4.736132 3.987314 2.587210 3.665313 22 O 3.416077 4.590150 3.173337 3.016646 5.313860 23 O 1.190476 3.173958 4.590123 5.561539 6.189260 16 17 18 19 20 16 H 0.000000 17 H 2.875688 0.000000 18 H 2.339421 1.735113 0.000000 19 H 4.199660 2.587631 2.496866 0.000000 20 H 3.359868 3.664847 2.249851 2.587756 0.000000 21 H 2.250760 4.405995 3.359148 4.433866 2.659812 22 O 4.577941 6.189475 5.606210 5.561656 4.459937 23 O 5.606888 5.313750 4.577212 3.016906 2.824269 21 22 23 21 H 0.000000 22 O 2.824320 0.000000 23 O 4.459924 4.479392 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): 1.2234876 0.8824536 0.6666959 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 821.2001210397 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\Files\endo_IRC.chk" B after Tr= -0.000121 0.000000 -0.000022 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) = -605.616225873 A.U. after 13 cycles NFock= 13 Conv=0.63D-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= 1.20D-01 8.28D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.46D-06 2.24D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-08 2.28D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-10 2.40D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-12 1.75D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.17D-15 9.35D-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 0.000118093 -0.001885792 -0.000326398 2 6 0.000111046 0.001881152 -0.000321694 3 6 -0.009416620 0.003573350 0.008306048 4 6 -0.000746133 0.000197002 0.000827475 5 6 -0.000748939 -0.000190775 0.000837821 6 6 -0.009406308 -0.003567250 0.008294414 7 6 0.009083007 0.001219492 -0.009232262 8 6 0.009086494 -0.001225029 -0.009237020 9 6 0.001957426 -0.000397450 -0.000940257 10 8 0.000412459 -0.000000309 0.001584445 11 6 0.001959046 0.000396522 -0.000936276 12 1 0.000387291 -0.000018787 -0.000273833 13 1 0.000386404 0.000018199 -0.000273183 14 1 -0.000860059 0.000307312 0.000681503 15 1 -0.000328868 -0.000073620 -0.000623327 16 1 0.000490497 -0.000016821 0.000114049 17 1 -0.000328257 0.000074894 -0.000619934 18 1 0.000487890 0.000016245 0.000115266 19 1 -0.000859509 -0.000306789 0.000680134 20 1 0.000056758 0.000080169 0.000079591 21 1 0.000056541 -0.000080770 0.000079635 22 8 -0.000950798 0.000030453 0.000590278 23 8 -0.000947462 -0.000031399 0.000593522 ------------------------------------------------------------------- Cartesian Forces: Max 0.009416620 RMS 0.003204312 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 = 0.000004072 at pt 45 Maximum DWI gradient std dev = 0.010093101 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 1.10242 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897236 -0.717341 1.415809 2 6 0 -0.897033 0.717719 1.415609 3 6 0 -1.402705 1.386965 0.371615 4 6 0 -2.458420 0.781164 -0.530214 5 6 0 -2.458296 -0.781078 -0.530355 6 6 0 -1.402944 -1.386786 0.371955 7 6 0 0.335887 -0.666063 -1.165583 8 6 0 0.335928 0.665950 -1.165601 9 6 0 1.388558 1.143744 -0.237527 10 8 0 1.926328 -0.000100 0.349022 11 6 0 1.388448 -1.143918 -0.237505 12 1 0 -0.307620 -1.227854 2.151741 13 1 0 -0.307198 1.228282 2.151328 14 1 0 -1.229175 2.442462 0.274822 15 1 0 -3.414256 1.123347 -0.145712 16 1 0 -2.380576 1.169430 -1.537434 17 1 0 -3.414300 -1.123480 -0.146467 18 1 0 -2.379829 -1.169178 -1.537588 19 1 0 -1.229595 -2.442345 0.275504 20 1 0 -0.162135 -1.330417 -1.828713 21 1 0 -0.162020 1.330312 -1.828789 22 8 0 1.785240 2.239689 0.003334 23 8 0 1.785039 -2.239891 0.003374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435059 0.000000 3 C 2.402903 1.339223 0.000000 4 C 2.910295 2.495632 1.514867 0.000000 5 C 2.495702 2.910449 2.574535 1.562242 0.000000 6 C 1.339227 2.402936 2.773751 2.574479 1.514864 7 C 2.861260 3.177655 3.098484 3.210344 2.867787 8 C 3.177714 2.861035 2.430173 2.867990 3.210158 9 C 3.379646 2.852767 2.867291 3.875095 4.311493 10 O 3.102416 3.102296 3.606511 4.539762 4.539621 11 C 2.853028 3.379630 3.816665 4.311613 3.874900 12 H 1.072318 2.162071 3.347437 3.981830 3.466793 13 H 2.162078 1.072317 2.095876 3.466747 3.981982 14 H 3.375854 2.094386 1.074037 2.217890 3.542635 15 H 3.487387 2.989760 2.093671 1.085612 2.165328 16 H 3.805502 3.335476 2.155926 1.082267 2.196527 17 H 2.990195 3.488084 3.258413 2.165327 1.085611 18 H 3.335385 3.805316 3.336718 2.196545 1.082264 19 H 2.094373 3.375861 3.834426 3.542627 2.217865 20 H 3.382775 3.906477 3.710070 3.379023 2.694413 21 H 3.906513 3.382548 2.526715 2.694682 3.378873 22 O 4.234949 3.391976 3.320507 4.518918 5.236168 23 O 3.392305 4.235017 4.842664 5.236261 4.518727 6 7 8 9 10 6 C 0.000000 7 C 2.430432 0.000000 8 C 3.098625 1.332013 0.000000 9 C 3.816744 2.290153 1.482444 0.000000 10 O 3.606588 2.295002 2.295012 1.393418 0.000000 11 C 2.867454 1.482416 2.290149 2.287662 1.393431 12 H 2.095861 3.425543 3.873681 3.769628 3.122130 13 H 3.347448 3.873499 3.425179 2.930761 3.121837 14 H 3.834419 3.766578 2.771347 2.966765 3.991092 15 H 3.257932 4.278516 3.913217 4.803734 5.479847 16 H 3.337030 3.299467 2.787677 3.987077 4.845197 17 H 2.093715 3.913021 4.278423 5.311877 5.479945 18 H 2.155924 2.786866 3.298697 4.608742 4.844483 19 H 1.074038 2.771758 3.766848 4.469671 3.991217 20 H 2.526999 1.062608 2.161773 3.325356 3.297567 21 H 3.710228 2.161774 1.062613 2.229622 3.297583 22 O 4.842697 3.451142 2.437944 1.190154 2.270695 23 O 3.320674 2.437916 3.451135 3.415291 2.270704 11 12 13 14 15 11 C 0.000000 12 H 2.931243 0.000000 13 H 3.769492 2.456136 0.000000 14 H 4.469513 4.224133 2.417757 0.000000 15 H 5.311768 4.523010 3.865387 2.586791 0.000000 16 H 4.609440 4.863551 4.231941 2.496118 1.734217 17 H 4.803654 3.865762 4.523797 4.203356 2.246828 18 H 3.986321 4.231859 4.863302 4.201520 2.874548 19 H 2.967025 2.417704 4.224102 4.884807 4.202896 20 H 2.229581 3.984432 4.733784 4.449500 4.407918 21 H 3.325350 4.733923 3.984071 2.607849 3.667782 22 O 3.415295 4.584710 3.164667 3.033401 5.320074 23 O 1.190152 3.165268 4.584690 5.575266 6.194051 16 17 18 19 20 16 H 0.000000 17 H 2.874163 0.000000 18 H 2.338608 1.734196 0.000000 19 H 4.201955 2.586581 2.496256 0.000000 20 H 3.354930 3.667336 2.242525 2.608368 0.000000 21 H 2.243381 4.407792 3.354239 4.449799 2.660729 22 O 4.568746 6.194236 5.598447 5.575370 4.460305 23 O 5.599098 5.319958 4.568053 3.033654 2.824035 21 22 23 21 H 0.000000 22 O 2.824086 0.000000 23 O 4.460292 4.479579 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): 1.2196241 0.8786439 0.6649282 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 820.0885065113 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\Files\endo_IRC.chk" B after Tr= -0.000137 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000037 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) = -605.618443853 A.U. after 13 cycles NFock= 13 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= 1.20D-01 8.02D-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= 1.83D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.44D-06 2.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-08 2.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.72D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.06D-15 9.02D-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 0.000161103 -0.001645057 -0.000186853 2 6 0.000154779 0.001640740 -0.000182720 3 6 -0.009547650 0.003419060 0.008256118 4 6 -0.001120271 0.000192094 0.000984534 5 6 -0.001122797 -0.000186405 0.000993952 6 6 -0.009538986 -0.003413630 0.008246162 7 6 0.009312888 0.000975460 -0.009371780 8 6 0.009315246 -0.000980145 -0.009375114 9 6 0.002242814 -0.000358017 -0.001196779 10 8 0.000391941 -0.000000318 0.001584443 11 6 0.002244345 0.000356957 -0.001193458 12 1 0.000333035 -0.000024947 -0.000223172 13 1 0.000332214 0.000024433 -0.000222587 14 1 -0.000995435 0.000323793 0.000772479 15 1 -0.000355796 -0.000057885 -0.000655206 16 1 0.000508550 -0.000032699 0.000135704 17 1 -0.000355244 0.000059049 -0.000652180 18 1 0.000506234 0.000032183 0.000136832 19 1 -0.000994914 -0.000323254 0.000771211 20 1 0.000193669 0.000052751 -0.000088060 21 1 0.000193470 -0.000053212 -0.000087991 22 8 -0.000931153 0.000099923 0.000775476 23 8 -0.000928039 -0.000100878 0.000778990 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547650 RMS 0.003246232 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 = 0.000002724 at pt 45 Maximum DWI gradient std dev = 0.007400326 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 1.37804 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897040 -0.719777 1.415509 2 6 0 -0.896846 0.720149 1.415314 3 6 0 -1.416956 1.391845 0.383996 4 6 0 -2.460292 0.781380 -0.528667 5 6 0 -2.460173 -0.781286 -0.528795 6 6 0 -1.417183 -1.391658 0.384322 7 6 0 0.349983 -0.664325 -1.179580 8 6 0 0.350026 0.664206 -1.179603 9 6 0 1.392059 1.143257 -0.239457 10 8 0 1.926757 -0.000100 0.350758 11 6 0 1.391951 -1.143433 -0.239430 12 1 0 -0.302035 -1.228428 2.148393 13 1 0 -0.301628 1.228848 2.147990 14 1 0 -1.247666 2.448263 0.289052 15 1 0 -3.421547 1.122853 -0.157001 16 1 0 -2.371606 1.168802 -1.535443 17 1 0 -3.421578 -1.122964 -0.157708 18 1 0 -2.370898 -1.168557 -1.535574 19 1 0 -1.248077 -2.448137 0.289712 20 1 0 -0.158462 -1.330757 -1.832234 21 1 0 -0.158351 1.330647 -1.832309 22 8 0 1.784247 2.239851 0.004307 23 8 0 1.784049 -2.240055 0.004351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439926 0.000000 3 C 2.406923 1.336154 0.000000 4 C 2.911538 2.495431 1.514652 0.000000 5 C 2.495493 2.911676 2.577593 1.562667 0.000000 6 C 1.336159 2.406953 2.783503 2.577542 1.514650 7 C 2.879692 3.194499 3.129645 3.226669 2.886897 8 C 3.194556 2.879481 2.469115 2.887098 3.226487 9 C 3.383752 2.855936 2.888089 3.880104 4.315932 10 O 3.102492 3.102382 3.622021 4.542059 4.541918 11 C 2.856184 3.383742 3.834874 4.316056 3.879915 12 H 1.072322 2.165215 3.349922 3.982970 3.467683 13 H 2.165221 1.072321 2.093370 3.467643 3.983106 14 H 3.380580 2.092348 1.074101 2.217571 3.545283 15 H 3.498744 3.001410 2.093662 1.085703 2.165229 16 H 3.801210 3.329141 2.155308 1.082386 2.196367 17 H 3.001810 3.499391 3.261320 2.165227 1.085702 18 H 3.329047 3.801023 3.339223 2.196385 1.082382 19 H 2.092337 3.380588 3.844849 3.545277 2.217548 20 H 3.386241 3.911265 3.729349 3.385090 2.701619 21 H 3.911294 3.386021 2.549479 2.701871 3.384936 22 O 4.235586 3.389498 3.333314 4.519658 5.237038 23 O 3.389815 4.235660 4.856054 5.237137 4.519476 6 7 8 9 10 6 C 0.000000 7 C 2.469348 0.000000 8 C 3.129771 1.328530 0.000000 9 C 3.834936 2.288472 1.482969 0.000000 10 O 3.622085 2.295505 2.295514 1.393385 0.000000 11 C 2.888238 1.482944 2.288469 2.286690 1.393395 12 H 2.093357 3.437840 3.883658 3.767847 3.115734 13 H 3.349932 3.883480 3.437491 2.928447 3.115454 14 H 3.844841 3.794412 2.809346 2.991740 4.009395 15 H 3.260870 4.296988 3.934569 4.814356 5.488461 16 H 3.339518 3.300612 2.790792 3.980629 4.837356 17 H 2.093703 3.934367 4.296887 5.321047 5.488538 18 H 2.155307 2.790013 3.299873 4.602635 4.836670 19 H 1.074102 2.809732 3.794666 4.488702 4.009511 20 H 2.549747 1.062359 2.159714 3.325929 3.299127 21 H 3.729485 2.159715 1.062364 2.230709 3.299143 22 O 4.856071 3.448614 2.437476 1.189854 2.271062 23 O 3.333473 2.437450 3.448607 3.414659 2.271070 11 12 13 14 15 11 C 0.000000 12 H 2.928910 0.000000 13 H 3.767718 2.457277 0.000000 14 H 4.488558 4.227224 2.416115 0.000000 15 H 5.320960 4.535936 3.880479 2.584847 0.000000 16 H 4.603308 4.858033 4.225647 2.495805 1.733375 17 H 4.814266 3.880821 4.536667 4.204658 2.245816 18 H 3.979906 4.225564 4.857785 4.203843 2.873131 19 H 2.991988 2.416066 4.227195 4.896399 4.204223 20 H 2.230671 3.984529 4.734370 4.468469 4.412973 21 H 3.325924 4.734501 3.984177 2.633599 3.674001 22 O 3.414662 4.580245 3.157273 3.052378 5.326725 23 O 1.189852 3.157855 4.580231 5.590408 6.199468 16 17 18 19 20 16 H 0.000000 17 H 2.872766 0.000000 18 H 2.337359 1.733355 0.000000 19 H 4.204255 2.584642 2.495941 0.000000 20 H 3.351700 3.673573 2.238122 2.634094 0.000000 21 H 2.238933 4.412838 3.351035 4.468744 2.661404 22 O 4.559505 6.199628 5.590502 5.590498 4.460521 23 O 5.591130 5.326603 4.558844 3.052624 2.823688 21 22 23 21 H 0.000000 22 O 2.823739 0.000000 23 O 4.460509 4.479906 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): 1.2156779 0.8746053 0.6630609 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 818.9147874468 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\Files\endo_IRC.chk" B after Tr= -0.000153 0.000000 -0.000024 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) = -605.620659658 A.U. after 13 cycles NFock= 13 Conv=0.39D-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= 1.20D-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= 1.84D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-04 2.64D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-06 2.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 2.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-10 2.31D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-12 1.70D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.93D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158216 -0.001375163 -0.000071565 2 6 0.000152498 0.001371161 -0.000067957 3 6 -0.009302428 0.003088957 0.007910016 4 6 -0.001453818 0.000171701 0.001105437 5 6 -0.001456204 -0.000166483 0.001113972 6 6 -0.009295198 -0.003084260 0.007901598 7 6 0.009212951 0.000746426 -0.009163165 8 6 0.009214410 -0.000750414 -0.009165366 9 6 0.002419321 -0.000297378 -0.001381546 10 8 0.000357920 -0.000000286 0.001480830 11 6 0.002420749 0.000296274 -0.001378862 12 1 0.000265749 -0.000029162 -0.000168946 13 1 0.000264971 0.000028729 -0.000168405 14 1 -0.001078127 0.000313964 0.000825542 15 1 -0.000363110 -0.000039198 -0.000651199 16 1 0.000499202 -0.000045617 0.000154243 17 1 -0.000362654 0.000040264 -0.000648506 18 1 0.000497143 0.000045163 0.000155261 19 1 -0.001077623 -0.000313433 0.000824359 20 1 0.000315351 0.000033013 -0.000232658 21 1 0.000315179 -0.000033379 -0.000232567 22 8 -0.000853661 0.000155092 0.000927930 23 8 -0.000850840 -0.000155971 0.000931553 ------------------------------------------------------------------- Cartesian Forces: Max 0.009302428 RMS 0.003170856 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= -0.0001078262 Current lowest Hessian eigenvalue = 0.0000026616 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001746 at pt 45 Maximum DWI gradient std dev = 0.005845883 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 1.65367 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896856 -0.721834 1.415400 2 6 0 -0.896670 0.722199 1.415211 3 6 0 -1.431089 1.396300 0.396035 4 6 0 -2.462693 0.781562 -0.526897 5 6 0 -2.462577 -0.781461 -0.527013 6 6 0 -1.431306 -1.396107 0.396349 7 6 0 0.364161 -0.662970 -1.193537 8 6 0 0.364206 0.662845 -1.193562 9 6 0 1.395871 1.142850 -0.241675 10 8 0 1.927162 -0.000101 0.352387 11 6 0 1.395766 -1.143027 -0.241645 12 1 0 -0.297610 -1.229048 2.145826 13 1 0 -0.297217 1.229460 2.145433 14 1 0 -1.267812 2.454023 0.304387 15 1 0 -3.429121 1.122676 -0.168328 16 1 0 -2.362688 1.167989 -1.533122 17 1 0 -3.429139 -1.122767 -0.168991 18 1 0 -2.362016 -1.167750 -1.533231 19 1 0 -1.268213 -2.453888 0.305026 20 1 0 -0.152367 -1.330999 -1.837910 21 1 0 -0.152260 1.330883 -1.837984 22 8 0 1.783334 2.240072 0.005464 23 8 0 1.783139 -2.240276 0.005512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444033 0.000000 3 C 2.410602 1.333692 0.000000 4 C 2.912828 2.495543 1.514566 0.000000 5 C 2.495598 2.912952 2.580431 1.563023 0.000000 6 C 1.333697 2.410630 2.792407 2.580384 1.514565 7 C 2.898306 3.211534 3.160736 3.243791 2.906672 8 C 3.211588 2.898108 2.507560 2.906870 3.243610 9 C 3.388147 2.859714 2.909058 3.885923 4.321112 10 O 3.102575 3.102474 3.637265 4.544773 4.544632 11 C 2.859950 3.388142 3.853041 4.321240 3.885740 12 H 1.072326 2.167957 3.352462 3.984167 3.468643 13 H 2.167963 1.072326 2.091386 3.468609 3.984289 14 H 3.384971 2.090667 1.074168 2.217183 3.547823 15 H 3.510382 3.013517 2.094160 1.085778 2.165317 16 H 3.796561 3.322740 2.154448 1.082504 2.196039 17 H 3.013885 3.510982 3.264530 2.165314 1.085777 18 H 3.322644 3.796374 3.341114 2.196056 1.082500 19 H 2.090657 3.384979 3.854706 3.547818 2.217162 20 H 3.392547 3.918215 3.750173 3.394005 2.712474 21 H 3.918236 3.392332 2.574980 2.712710 3.393848 22 O 4.236062 3.387291 3.346193 4.520995 5.238411 23 O 3.387598 4.236140 4.869133 5.238516 4.520822 6 7 8 9 10 6 C 0.000000 7 C 2.507773 0.000000 8 C 3.160848 1.325814 0.000000 9 C 3.853090 2.287236 1.483518 0.000000 10 O 3.637317 2.296138 2.296146 1.393383 0.000000 11 C 2.909196 1.483496 2.287233 2.285877 1.393391 12 H 2.091374 3.451048 3.894711 3.767485 3.110683 13 H 3.352470 3.894538 3.450713 2.927855 3.110417 14 H 3.854697 3.823971 2.848799 3.018703 4.029006 15 H 3.264106 4.316082 3.956245 4.825592 5.497412 16 H 3.341394 3.302034 2.793997 3.974322 4.829326 17 H 2.094197 3.956037 4.315973 5.330950 5.497470 18 H 2.154448 2.793248 3.301323 4.596597 4.828665 19 H 1.074169 2.849162 3.824210 4.509185 4.029112 20 H 2.575235 1.062206 2.158111 3.326400 3.300475 21 H 3.750290 2.158113 1.062211 2.231652 3.300491 22 O 4.869137 3.446637 2.437054 1.189581 2.271434 23 O 3.346346 2.437029 3.446630 3.414179 2.271442 11 12 13 14 15 11 C 0.000000 12 H 2.928300 0.000000 13 H 3.767364 2.458509 0.000000 14 H 4.509054 4.230509 2.414758 0.000000 15 H 5.330883 4.548876 3.895345 2.582093 0.000000 16 H 4.597247 4.852318 4.219208 2.495812 1.732626 17 H 4.825494 3.895657 4.549557 4.205811 2.245443 18 H 3.973629 4.219122 4.852070 4.206110 2.871885 19 H 3.018938 2.414715 4.230483 4.907911 4.205400 20 H 2.231616 3.987687 4.737505 4.489994 4.420988 21 H 3.326397 4.737628 3.987343 2.663767 3.683601 22 O 3.414181 4.576710 3.151109 3.073210 5.333710 23 O 1.189579 3.151673 4.576703 5.606609 6.205426 16 17 18 19 20 16 H 0.000000 17 H 2.871538 0.000000 18 H 2.335738 1.732607 0.000000 19 H 4.206501 2.581894 2.495946 0.000000 20 H 3.350127 3.683190 2.236521 2.664239 0.000000 21 H 2.237289 4.420845 3.349486 4.490249 2.661882 22 O 4.550396 6.205561 5.582540 5.606686 4.460663 23 O 5.583148 5.333584 4.549764 3.073449 2.823327 21 22 23 21 H 0.000000 22 O 2.823376 0.000000 23 O 4.460653 4.480348 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): 1.2117123 0.8703620 0.6611066 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 817.6958528398 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\Files\endo_IRC.chk" B after Tr= -0.000168 0.000000 -0.000021 Rot= 1.000000 0.000000 0.000056 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) = -605.622811314 A.U. after 12 cycles NFock= 12 Conv=0.75D-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= 1.20D-01 7.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-02 3.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-10 2.28D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.69D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.82D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110750 -0.001122671 0.000015657 2 6 0.000105583 0.001118996 0.000018807 3 6 -0.008842020 0.002679245 0.007407335 4 6 -0.001725593 0.000143337 0.001194007 5 6 -0.001727915 -0.000138573 0.001201701 6 6 -0.008836018 -0.002675251 0.007400263 7 6 0.008921548 0.000558326 -0.008754857 8 6 0.008922336 -0.000561743 -0.008756182 9 6 0.002500544 -0.000230730 -0.001490651 10 8 0.000326424 -0.000000238 0.001309531 11 6 0.002501862 0.000229640 -0.001488538 12 1 0.000199002 -0.000031478 -0.000119931 13 1 0.000198261 0.000031119 -0.000119425 14 1 -0.001112108 0.000285387 0.000844060 15 1 -0.000356677 -0.000021512 -0.000621144 16 1 0.000470259 -0.000054590 0.000169271 17 1 -0.000356327 0.000022484 -0.000618756 18 1 0.000468430 0.000054193 0.000170170 19 1 -0.001111623 -0.000284885 0.000842961 20 1 0.000410943 0.000020177 -0.000344290 21 1 0.000410793 -0.000020473 -0.000344184 22 8 -0.000740477 0.000189297 0.001040292 23 8 -0.000737979 -0.000190056 0.001043904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922336 RMS 0.003029484 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 = 0.000001077 at pt 45 Maximum DWI gradient std dev = 0.004859145 at pt 71 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.92931 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896754 -0.723572 1.415443 2 6 0 -0.896576 0.723931 1.415258 3 6 0 -1.445074 1.400293 0.407741 4 6 0 -2.465601 0.781704 -0.524907 5 6 0 -2.465490 -0.781595 -0.525011 6 6 0 -1.445282 -1.400093 0.408044 7 6 0 0.378443 -0.661905 -1.207436 8 6 0 0.378489 0.661774 -1.207463 9 6 0 1.399943 1.142522 -0.244127 10 8 0 1.927557 -0.000101 0.353865 11 6 0 1.399840 -1.142702 -0.244094 12 1 0 -0.294253 -1.229705 2.143943 13 1 0 -0.293874 1.230110 2.143559 14 1 0 -1.289211 2.459575 0.320553 15 1 0 -3.436880 1.122792 -0.179481 16 1 0 -2.353991 1.167028 -1.530461 17 1 0 -3.436888 -1.122864 -0.180102 18 1 0 -2.353353 -1.166795 -1.530550 19 1 0 -1.289604 -2.459430 0.321173 20 1 0 -0.144169 -1.331152 -1.845485 21 1 0 -0.144065 1.331032 -1.845557 22 8 0 1.782524 2.240333 0.006791 23 8 0 1.782332 -2.240537 0.006844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447503 0.000000 3 C 2.413901 1.331693 0.000000 4 C 2.914120 2.495880 1.514582 0.000000 5 C 2.495929 2.914231 2.583004 1.563299 0.000000 6 C 1.331697 2.413926 2.800386 2.582961 1.514581 7 C 2.917092 3.228737 3.191656 3.261662 2.927112 8 C 3.228787 2.916903 2.545520 2.927305 3.261483 9 C 3.392830 2.864050 2.930103 3.892488 4.326974 10 O 3.102756 3.102662 3.652211 4.547890 4.547749 11 C 2.864276 3.392830 3.871078 4.327104 3.892311 12 H 1.072329 2.170361 3.354948 3.985383 3.469638 13 H 2.170366 1.072329 2.089806 3.469608 3.985491 14 H 3.388986 2.089258 1.074232 2.216743 3.550183 15 H 3.522085 3.025793 2.095024 1.085837 2.165567 16 H 3.791603 3.316271 2.153408 1.082622 2.195563 17 H 3.026133 3.522642 3.267905 2.165564 1.085836 18 H 3.316173 3.791415 3.342436 2.195579 1.082619 19 H 2.089249 3.388994 3.863822 3.550179 2.216723 20 H 3.401351 3.927077 3.772290 3.405457 2.726573 21 H 3.927092 3.401141 2.602839 2.726794 3.405297 22 O 4.236456 3.385385 3.359140 4.522927 5.240276 23 O 3.385682 4.236539 4.881856 5.240386 4.522762 6 7 8 9 10 6 C 0.000000 7 C 2.545716 0.000000 8 C 3.191755 1.323679 0.000000 9 C 3.871115 2.286347 1.484083 0.000000 10 O 3.652254 2.296824 2.296832 1.393398 0.000000 11 C 2.930231 1.484064 2.286345 2.285224 1.393405 12 H 2.089795 3.465063 3.906686 3.768374 3.106887 13 H 3.354955 3.906520 3.464740 2.928777 3.106635 14 H 3.863813 3.854797 2.889316 3.047137 4.049533 15 H 3.267507 4.335726 3.978231 4.837296 5.506590 16 H 3.342703 3.303866 2.797509 3.968284 4.821258 17 H 2.095058 3.978021 4.335609 5.341443 5.506632 18 H 2.153408 2.796788 3.303182 4.590758 4.820621 19 H 1.074233 2.889658 3.855020 4.530705 4.049629 20 H 2.603083 1.062131 2.156850 3.326815 3.301649 21 H 3.772390 2.156851 1.062135 2.232504 3.301665 22 O 4.881848 3.445109 2.436714 1.189334 2.271792 23 O 3.359286 2.436691 3.445102 3.413840 2.271799 11 12 13 14 15 11 C 0.000000 12 H 2.929205 0.000000 13 H 3.768261 2.459815 0.000000 14 H 4.530588 4.233849 2.413634 0.000000 15 H 5.341395 4.561649 3.909798 2.578663 0.000000 16 H 4.591387 4.846451 4.212657 2.496134 1.731979 17 H 4.837192 3.910084 4.562283 4.206785 2.245656 18 H 3.967619 4.212570 4.846203 4.208271 2.870824 19 H 3.047361 2.413595 4.233825 4.919005 4.206395 20 H 2.232472 3.993539 4.742884 4.513587 4.431632 21 H 3.326813 4.742999 3.993203 2.697592 3.696188 22 O 3.413841 4.574012 3.146070 3.095493 5.340953 23 O 1.189333 3.146615 4.574011 5.623509 6.211834 16 17 18 19 20 16 H 0.000000 17 H 2.870495 0.000000 18 H 2.333823 1.731961 0.000000 19 H 4.208642 2.578471 2.496266 0.000000 20 H 3.350143 3.695793 2.237563 2.698044 0.000000 21 H 2.238293 4.431481 3.349525 4.513821 2.662184 22 O 4.541573 6.211947 5.574712 5.623573 4.460783 23 O 5.575301 5.340824 4.540968 3.095725 2.823032 21 22 23 21 H 0.000000 22 O 2.823078 0.000000 23 O 4.460773 4.480870 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): 1.2077769 0.8659352 0.6590747 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 816.4454998058 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\Files\endo_IRC.chk" B after Tr= -0.000181 0.000000 -0.000017 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) = -605.624863139 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= 1.20D-01 7.37D-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= 1.86D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-06 2.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-08 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-10 2.27D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-12 1.70D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.72D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027065 -0.000905579 0.000080513 2 6 0.000022420 0.000902248 0.000083273 3 6 -0.008271787 0.002256173 0.006833189 4 6 -0.001931081 0.000113729 0.001256142 5 6 -0.001933370 -0.000109414 0.001263028 6 6 -0.008266822 -0.002252810 0.006827263 7 6 0.008525354 0.000412319 -0.008242657 8 6 0.008525670 -0.000415267 -0.008243342 9 6 0.002507008 -0.000168187 -0.001533918 10 8 0.000306484 -0.000000190 0.001103574 11 6 0.002508214 0.000167150 -0.001532290 12 1 0.000139863 -0.000031939 -0.000079942 13 1 0.000139161 0.000031642 -0.000079465 14 1 -0.001105488 0.000246107 0.000833847 15 1 -0.000341821 -0.000006985 -0.000574219 16 1 0.000428694 -0.000059677 0.000180600 17 1 -0.000341574 0.000007866 -0.000572109 18 1 0.000427071 0.000059331 0.000181381 19 1 -0.001105026 -0.000245653 0.000832835 20 1 0.000479254 0.000012609 -0.000422711 21 1 0.000479121 -0.000012853 -0.000422594 22 8 -0.000610289 0.000201813 0.001112049 23 8 -0.000608120 -0.000202434 0.001115553 ------------------------------------------------------------------- Cartesian Forces: Max 0.008525670 RMS 0.002854578 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 = 0.000000634 at pt 45 Maximum DWI gradient std dev = 0.004295996 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 2.20496 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896802 -0.725044 1.415612 2 6 0 -0.896632 0.725398 1.415431 3 6 0 -1.458896 1.403818 0.419123 4 6 0 -2.468994 0.781806 -0.522695 5 6 0 -2.468887 -0.781690 -0.522788 6 6 0 -1.459097 -1.403613 0.419417 7 6 0 0.392854 -0.661060 -1.221273 8 6 0 0.392900 0.660925 -1.221300 9 6 0 1.404232 1.142269 -0.246762 10 8 0 1.927962 -0.000101 0.355162 11 6 0 1.404131 -1.142450 -0.246726 12 1 0 -0.291845 -1.230382 2.142629 13 1 0 -0.291480 1.230782 2.142254 14 1 0 -1.311472 2.464790 0.337275 15 1 0 -3.444761 1.123158 -0.190285 16 1 0 -2.345662 1.165960 -1.527456 17 1 0 -3.444760 -1.123211 -0.190868 18 1 0 -2.345056 -1.165732 -1.527526 19 1 0 -1.311857 -2.464635 0.337875 20 1 0 -0.134156 -1.331226 -1.854700 21 1 0 -0.134055 1.331101 -1.854768 22 8 0 1.781836 2.240615 0.008269 23 8 0 1.781647 -2.240820 0.008326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450443 0.000000 3 C 2.416815 1.330047 0.000000 4 C 2.915376 2.496365 1.514668 0.000000 5 C 2.496408 2.915476 2.585290 1.563496 0.000000 6 C 1.330051 2.416837 2.807431 2.585252 1.514667 7 C 2.936063 3.246113 3.222359 3.280251 2.948219 8 C 3.246159 2.935882 2.583027 2.948407 3.280074 9 C 3.397808 2.868910 2.951155 3.899738 4.333459 10 O 3.103125 3.103039 3.666864 4.551399 4.551259 11 C 2.869126 3.397813 3.888928 4.333592 3.899568 12 H 1.072331 2.172478 3.357305 3.986582 3.470632 13 H 2.172483 1.072331 2.088536 3.470605 3.986677 14 H 3.392610 2.088061 1.074288 2.216268 3.552317 15 H 3.533674 3.038009 2.096141 1.085881 2.165949 16 H 3.786389 3.309738 2.152231 1.082741 2.194968 17 H 3.038323 3.534192 3.271333 2.165945 1.085880 18 H 3.309638 3.786199 3.343248 2.194983 1.082738 19 H 2.088053 3.392618 3.872099 3.552313 2.216250 20 H 3.412333 3.937617 3.795480 3.419153 2.743529 21 H 3.937626 3.412126 2.632693 2.743736 3.418991 22 O 4.236844 3.383811 3.372148 4.525440 5.242614 23 O 3.384098 4.236930 4.894207 5.242728 4.525283 6 7 8 9 10 6 C 0.000000 7 C 2.583209 0.000000 8 C 3.222447 1.321985 0.000000 9 C 3.888954 2.285728 1.484658 0.000000 10 O 3.666898 2.297514 2.297521 1.393418 0.000000 11 C 2.951275 1.484641 2.285726 2.284719 1.393424 12 H 2.088527 3.479767 3.919432 3.770324 3.104219 13 H 3.357311 3.919272 3.479456 2.930985 3.103981 14 H 3.872091 3.886482 2.930524 3.076559 4.070620 15 H 3.270959 4.355876 4.000537 4.849360 5.515920 16 H 3.343504 3.306240 2.801520 3.962632 4.813295 17 H 2.096171 4.000325 4.355752 5.352406 5.515947 18 H 2.152231 2.800828 3.305580 4.585236 4.812680 19 H 1.074289 2.930847 3.886689 4.552878 4.070707 20 H 2.632929 1.062116 2.155841 3.327203 3.302682 21 H 3.795565 2.155842 1.062120 2.233309 3.302696 22 O 4.894189 3.443946 2.436474 1.189113 2.272112 23 O 3.372288 2.436452 3.443940 3.413620 2.272119 11 12 13 14 15 11 C 0.000000 12 H 2.931397 0.000000 13 H 3.770220 2.461165 0.000000 14 H 4.552773 4.237127 2.412698 0.000000 15 H 5.352375 4.574114 3.923710 2.574726 0.000000 16 H 4.585845 4.840470 4.206024 2.496744 1.731437 17 H 4.849251 3.923973 4.574704 4.207565 2.246370 18 H 3.961994 4.205936 4.840221 4.210282 2.869945 19 H 3.076771 2.412663 4.237106 4.929426 4.207196 20 H 2.233280 4.001709 4.750187 4.538785 4.444590 21 H 3.327202 4.750293 4.001379 2.734340 3.711404 22 O 3.413622 4.572032 3.142021 3.118823 5.348406 23 O 1.189112 3.142548 4.572038 5.640777 6.218612 16 17 18 19 20 16 H 0.000000 17 H 2.869632 0.000000 18 H 2.331692 1.731419 0.000000 19 H 4.210633 2.574542 2.496872 0.000000 20 H 3.351684 3.711025 2.241096 2.734772 0.000000 21 H 2.241788 4.444433 3.351088 4.538999 2.662327 22 O 4.533164 6.218705 5.567145 5.640829 4.460911 23 O 5.567716 5.348276 4.532586 3.119048 2.822858 21 22 23 21 H 0.000000 22 O 2.822900 0.000000 23 O 4.460903 4.481435 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): 1.2039078 0.8613422 0.6569716 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 815.1740229351 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= 2.92D-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\Files\endo_IRC.chk" B after Tr= -0.000191 0.000000 -0.000012 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) = -605.626796135 A.U. after 12 cycles NFock= 12 Conv=0.52D-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= 1.21D-01 7.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-06 2.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-10 2.29D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-12 1.71D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.62D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082324 -0.000727149 0.000130059 2 6 -0.000086464 0.000724172 0.000132491 3 6 -0.007656283 0.001859278 0.006238221 4 6 -0.002075239 0.000087421 0.001297339 5 6 -0.002077494 -0.000083553 0.001303453 6 6 -0.007652187 -0.001856458 0.006233255 7 6 0.008076683 0.000301553 -0.007685284 8 6 0.008076688 -0.000304116 -0.007685529 9 6 0.002460053 -0.000115155 -0.001526711 10 8 0.000301039 -0.000000145 0.000889371 11 6 0.002461146 0.000114196 -0.001525475 12 1 0.000090908 -0.000030754 -0.000049525 13 1 0.000090250 0.000030507 -0.000049077 14 1 -0.001067692 0.000202958 0.000801610 15 1 -0.000322577 0.000003759 -0.000517870 16 1 0.000380117 -0.000061518 0.000188252 17 1 -0.000322422 -0.000002966 -0.000516015 18 1 0.000378680 0.000061215 0.000188920 19 1 -0.001067258 -0.000202559 0.000800688 20 1 0.000523629 0.000008573 -0.000472272 21 1 0.000523510 -0.000008778 -0.000472152 22 8 -0.000477307 0.000195742 0.001146464 23 8 -0.000475458 -0.000196224 0.001149786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008076688 RMS 0.002665838 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 = 0.000000346 at pt 33 Maximum DWI gradient std dev = 0.004026552 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 2.48061 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897061 -0.726299 1.415894 2 6 0 -0.896898 0.726648 1.415718 3 6 0 -1.472549 1.406896 0.430189 4 6 0 -2.472849 0.781873 -0.520258 5 6 0 -2.472747 -0.781751 -0.520340 6 6 0 -1.472742 -1.406687 0.430474 7 6 0 0.407417 -0.660385 -1.235047 8 6 0 0.407463 0.660246 -1.235075 9 6 0 1.408705 1.142079 -0.249537 10 8 0 1.928398 -0.000101 0.356260 11 6 0 1.408605 -1.142262 -0.249499 12 1 0 -0.290262 -1.231063 2.141775 13 1 0 -0.289911 1.231457 2.141409 14 1 0 -1.334231 2.469582 0.354292 15 1 0 -3.452726 1.123725 -0.200601 16 1 0 -2.337828 1.164817 -1.524108 17 1 0 -3.452718 -1.123760 -0.201147 18 1 0 -2.337251 -1.164594 -1.524161 19 1 0 -1.334606 -2.469418 0.354873 20 1 0 -0.122572 -1.331229 -1.865315 21 1 0 -0.122474 1.331100 -1.865381 22 8 0 1.781280 2.240900 0.009876 23 8 0 1.781093 -2.241107 0.009938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452947 0.000000 3 C 2.419364 1.328676 0.000000 4 C 2.916569 2.496933 1.514795 0.000000 5 C 2.496970 2.916656 2.587291 1.563623 0.000000 6 C 1.328679 2.419384 2.813583 2.587257 1.514794 7 C 2.955248 3.263687 3.252835 3.299540 2.969996 8 C 3.263728 2.955075 2.620121 2.970178 3.299365 9 C 3.403095 2.874276 2.972168 3.907621 4.340521 10 O 3.103773 3.103694 3.681243 4.555299 4.555160 11 C 2.874484 3.403105 3.906563 4.340656 3.907457 12 H 1.072331 2.174350 3.359487 3.987733 3.471595 13 H 2.174353 1.072331 2.087507 3.471572 3.987817 14 H 3.395846 2.087032 1.074334 2.215774 3.554204 15 H 3.545006 3.049985 2.097422 1.085911 2.166432 16 H 3.780970 3.303157 2.150950 1.082863 2.194283 17 H 3.050275 3.545487 3.274733 2.166428 1.085909 18 H 3.303055 3.780780 3.343614 2.194297 1.082859 19 H 2.087025 3.395853 3.879499 3.554201 2.215758 20 H 3.425216 3.949634 3.819569 3.434848 2.763007 21 H 3.949638 3.425011 2.664224 2.763200 3.434685 22 O 4.237295 3.382601 3.385207 4.528512 5.245407 23 O 3.382878 4.237384 4.906192 5.245525 4.528362 6 7 8 9 10 6 C 0.000000 7 C 2.620291 0.000000 8 C 3.252912 1.320631 0.000000 9 C 3.906579 2.285320 1.485238 0.000000 10 O 3.681270 2.298177 2.298184 1.393430 0.000000 11 C 2.972280 1.485223 2.285319 2.284342 1.393435 12 H 2.087499 3.495047 3.932808 3.773151 3.102545 13 H 3.359493 3.932657 3.494747 2.934265 3.102320 14 H 3.879491 3.918677 2.972084 3.106537 4.091954 15 H 3.274381 4.376509 4.023184 4.861712 5.525358 16 H 3.343859 3.309273 2.806199 3.957468 4.805570 17 H 2.097450 4.022973 4.376378 5.363749 5.525371 18 H 2.150949 2.805533 3.308636 4.580131 4.804976 19 H 1.074335 2.972388 3.918869 4.575367 4.092032 20 H 2.664451 1.062147 2.155020 3.327582 3.303600 21 H 3.819640 2.155022 1.062151 2.234096 3.303613 22 O 4.906165 3.443079 2.436338 1.188913 2.272381 23 O 3.385343 2.436319 3.443074 3.413495 2.272387 11 12 13 14 15 11 C 0.000000 12 H 2.934660 0.000000 13 H 3.773056 2.462520 0.000000 14 H 4.575275 4.240252 2.411917 0.000000 15 H 5.363733 4.586166 3.937005 2.570459 0.000000 16 H 4.580721 4.834404 4.199335 2.497600 1.730999 17 H 4.861599 3.937248 4.586716 4.208160 2.247485 18 H 3.956855 4.199246 4.834156 4.212110 2.869233 19 H 3.106738 2.411886 4.240233 4.939000 4.207809 20 H 2.234070 4.011847 4.759117 4.565188 4.459596 21 H 3.327581 4.759215 4.011524 2.773346 3.728951 22 O 3.413496 4.570646 3.138828 3.142821 5.356043 23 O 1.188913 3.139336 4.570660 5.658128 6.225695 16 17 18 19 20 16 H 0.000000 17 H 2.868935 0.000000 18 H 2.329411 1.730982 0.000000 19 H 4.212444 2.570283 2.497725 0.000000 20 H 3.354702 3.728589 2.246989 2.773759 0.000000 21 H 2.247646 4.459433 3.354126 4.565384 2.662329 22 O 4.525275 6.225770 5.559943 5.658168 4.461065 23 O 5.560496 5.355912 4.524720 3.143038 2.822833 21 22 23 21 H 0.000000 22 O 2.822872 0.000000 23 O 4.461059 4.482007 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): 1.2001286 0.8565965 0.6548007 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 813.8885664904 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\Files\endo_IRC.chk" B after Tr= -0.000197 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000066 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) = -605.628601802 A.U. after 12 cycles NFock= 12 Conv=0.43D-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= 1.21D-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= 1.88D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-06 2.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-08 2.04D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-10 2.30D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.72D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.52D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207050 -0.000583984 0.000170104 2 6 -0.000210705 0.000581361 0.000172260 3 6 -0.007033239 0.001508175 0.005651755 4 6 -0.002166928 0.000066574 0.001321788 5 6 -0.002169128 -0.000063141 0.001327167 6 6 -0.007029865 -0.001505812 0.005647585 7 6 0.007606732 0.000218204 -0.007117451 8 6 0.007606549 -0.000220447 -0.007117419 9 6 0.002378146 -0.000073456 -0.001484577 10 8 0.000308863 -0.000000106 0.000685509 11 6 0.002379125 0.000072586 -0.001483641 12 1 0.000052036 -0.000028301 -0.000027532 13 1 0.000051428 0.000028093 -0.000027112 14 1 -0.001007847 0.000160901 0.000753854 15 1 -0.000301658 0.000011028 -0.000457555 16 1 0.000328666 -0.000060939 0.000192401 17 1 -0.000301581 -0.000010321 -0.000455931 18 1 0.000327397 0.000060673 0.000192963 19 1 -0.001007446 -0.000160560 0.000753025 20 1 0.000548765 0.000006642 -0.000498659 21 1 0.000548658 -0.000006817 -0.000498542 22 8 -0.000351234 0.000176190 0.001148460 23 8 -0.000349682 -0.000176545 0.001151547 ------------------------------------------------------------------- Cartesian Forces: Max 0.007606732 RMS 0.002474839 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 = 0.000000162 at pt 33 Maximum DWI gradient std dev = 0.003935426 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 2.75627 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897589 -0.727375 1.416286 2 6 0 -0.897433 0.727719 1.416114 3 6 0 -1.486026 1.409562 0.440942 4 6 0 -2.477147 0.781912 -0.517591 5 6 0 -2.477049 -0.781784 -0.517663 6 6 0 -1.486213 -1.409348 0.441219 7 6 0 0.422152 -0.659843 -1.248760 8 6 0 0.422198 0.659699 -1.248788 9 6 0 1.413339 1.141942 -0.252421 10 8 0 1.928889 -0.000101 0.357155 11 6 0 1.413241 -1.142126 -0.252382 12 1 0 -0.289393 -1.231725 2.141282 13 1 0 -0.289056 1.232116 2.140926 14 1 0 -1.357164 2.473904 0.371372 15 1 0 -3.460757 1.124446 -0.210317 16 1 0 -2.330592 1.163627 -1.520425 17 1 0 -3.460744 -1.124464 -0.210829 18 1 0 -2.330044 -1.163409 -1.520462 19 1 0 -1.357531 -2.473731 0.371935 20 1 0 -0.109612 -1.331173 -1.877121 21 1 0 -0.109516 1.331041 -1.877185 22 8 0 1.780860 2.241174 0.011591 23 8 0 1.780675 -2.241381 0.011656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455094 0.000000 3 C 2.421581 1.327521 0.000000 4 C 2.917675 2.497528 1.514942 0.000000 5 C 2.497561 2.917752 2.589024 1.563696 0.000000 6 C 1.327524 2.421598 2.818910 2.588994 1.514941 7 C 2.974684 3.281492 3.283089 3.319518 2.992447 8 C 3.281529 2.974517 2.656840 2.992622 3.319345 9 C 3.408712 2.880148 2.993107 3.916097 4.348125 10 O 3.104781 3.104708 3.695378 4.559592 4.559455 11 C 2.880348 3.408726 3.923972 4.348261 3.915939 12 H 1.072330 2.176007 3.361471 3.988811 3.472503 13 H 2.176010 1.072330 2.086665 3.472483 3.988884 14 H 3.398712 2.086145 1.074370 2.215277 3.555844 15 H 3.555968 3.061584 2.098807 1.085926 2.166992 16 H 3.775401 3.296547 2.149589 1.082987 2.193537 17 H 3.061853 3.556415 3.278048 2.166988 1.085924 18 H 3.296443 3.775211 3.343598 2.193550 1.082984 19 H 2.086139 3.398718 3.886031 3.555841 2.215263 20 H 3.439769 3.962966 3.844419 3.452343 2.784729 21 H 3.962964 3.439567 2.697157 2.784908 3.452178 22 O 4.237870 3.381787 3.398303 4.532119 5.248635 23 O 3.382055 4.237962 4.917825 5.248757 4.531977 6 7 8 9 10 6 C 0.000000 7 C 2.657000 0.000000 8 C 3.283156 1.319542 0.000000 9 C 3.923980 2.285075 1.485821 0.000000 10 O 3.695398 2.298800 2.298806 1.393427 0.000000 11 C 2.993213 1.485808 2.285075 2.284068 1.393431 12 H 2.086658 3.510802 3.946698 3.776692 3.101739 13 H 3.361476 3.946555 3.510513 2.938433 3.101528 14 H 3.886024 3.951096 3.013700 3.136706 4.113278 15 H 3.277718 4.397617 4.046202 4.874309 5.534882 16 H 3.343834 3.313072 2.811687 3.952888 4.798203 17 H 2.098832 4.045992 4.397480 5.375407 5.534884 18 H 2.149588 2.811047 3.312456 4.575531 4.797629 19 H 1.074370 3.013987 3.951273 4.597894 4.113346 20 H 2.697377 1.062213 2.154344 3.327962 3.304426 21 H 3.844479 2.154346 1.062216 2.234883 3.304438 22 O 4.917790 3.442451 2.436305 1.188733 2.272585 23 O 3.398435 2.436287 3.442447 3.413436 2.272591 11 12 13 14 15 11 C 0.000000 12 H 2.938812 0.000000 13 H 3.776607 2.463841 0.000000 14 H 4.597813 4.243160 2.411268 0.000000 15 H 5.375405 4.597729 3.949636 2.566028 0.000000 16 H 4.576103 4.828282 4.192618 2.498656 1.730662 17 H 4.874194 3.949861 4.598241 4.208593 2.248910 18 H 3.952298 4.192528 4.828036 4.213736 2.868671 19 H 3.136896 2.411242 4.243144 4.947635 4.208260 20 H 2.234860 4.023652 4.769418 4.592463 4.476435 21 H 3.327962 4.769507 4.023336 2.814031 3.748592 22 O 3.413436 4.569744 3.136370 3.167144 5.363848 23 O 1.188732 3.136860 4.569765 5.675327 6.233030 16 17 18 19 20 16 H 0.000000 17 H 2.868387 0.000000 18 H 2.327036 1.730646 0.000000 19 H 4.214054 2.565861 2.498778 0.000000 20 H 3.359168 3.748245 2.255143 2.814426 0.000000 21 H 2.255766 4.476267 3.358611 4.592643 2.662214 22 O 4.517988 6.233089 5.553188 5.675357 4.461254 23 O 5.553725 5.363718 4.517457 3.167353 2.822967 21 22 23 21 H 0.000000 22 O 2.823002 0.000000 23 O 4.461249 4.482555 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): 1.1964538 0.8517093 0.6525634 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 812.5937555038 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\Files\endo_IRC.chk" B after Tr= -0.000201 0.000000 -0.000004 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) = -605.630278249 A.U. after 12 cycles NFock= 12 Conv=0.38D-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= 1.21D-01 6.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.89D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-04 2.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-06 2.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-08 2.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.08D-10 2.31D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-12 1.74D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.43D-15 8.78D-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 -0.000337949 -0.000470432 0.000204785 2 6 -0.000341143 0.000468154 0.000206704 3 6 -0.006424056 0.001209353 0.005090132 4 6 -0.002215603 0.000051481 0.001332353 5 6 -0.002217718 -0.000048464 0.001337037 6 6 -0.006421283 -0.001207372 0.005086623 7 6 0.007134137 0.000155596 -0.006559199 8 6 0.007133857 -0.000157569 -0.006559017 9 6 0.002275557 -0.000042560 -0.001420450 10 8 0.000326489 -0.000000073 0.000503264 11 6 0.002276421 0.000041785 -0.001419735 12 1 0.000021883 -0.000025038 -0.000012163 13 1 0.000021330 0.000024863 -0.000011774 14 1 -0.000933936 0.000123018 0.000696279 15 1 -0.000280727 0.000015505 -0.000396971 16 1 0.000277182 -0.000058700 0.000193328 17 1 -0.000280711 -0.000014881 -0.000395559 18 1 0.000276066 0.000058467 0.000193794 19 1 -0.000933571 -0.000122733 0.000695540 20 1 0.000559160 0.000005849 -0.000507282 21 1 0.000559065 -0.000006003 -0.000507176 22 8 -0.000237867 0.000148668 0.001123335 23 8 -0.000236584 -0.000148914 0.001126151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134137 RMS 0.002288193 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 = 0.000000049 at pt 25 Maximum DWI gradient std dev = 0.003931568 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 3.03194 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898438 -0.728305 1.416791 2 6 0 -0.898288 0.728645 1.416623 3 6 0 -1.499320 1.411857 0.451383 4 6 0 -2.481871 0.781932 -0.514690 5 6 0 -2.481778 -0.781798 -0.514753 6 6 0 -1.499502 -1.411639 0.451653 7 6 0 0.437077 -0.659405 -1.262413 8 6 0 0.437122 0.659257 -1.262440 9 6 0 1.418120 1.141844 -0.255390 10 8 0 1.929455 -0.000102 0.357852 11 6 0 1.418024 -1.142030 -0.255349 12 1 0 -0.289146 -1.232353 2.141075 13 1 0 -0.288823 1.232739 2.140728 14 1 0 -1.379995 2.477740 0.388312 15 1 0 -3.468849 1.125281 -0.219346 16 1 0 -2.324045 1.162411 -1.516421 17 1 0 -3.468831 -1.125283 -0.219827 18 1 0 -2.323524 -1.162197 -1.516443 19 1 0 -1.380353 -2.477559 0.388857 20 1 0 -0.095432 -1.331072 -1.889938 21 1 0 -0.095339 1.330935 -1.889998 22 8 0 1.780576 2.241425 0.013387 23 8 0 1.780393 -2.241632 0.013457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456950 0.000000 3 C 2.423503 1.326540 0.000000 4 C 2.918681 2.498109 1.515094 0.000000 5 C 2.498138 2.918748 2.590514 1.563730 0.000000 6 C 1.326543 2.423518 2.823496 2.590487 1.515093 7 C 2.994409 3.299563 3.313133 3.340179 3.015574 8 C 3.299595 2.994247 2.693214 3.015742 3.340008 9 C 3.414686 2.886539 3.013949 3.925137 4.356245 10 O 3.106221 3.106155 3.709295 4.564286 4.564150 11 C 2.886731 3.414706 3.941155 4.356382 3.924986 12 H 1.072328 2.177475 3.363246 3.989797 3.473335 13 H 2.177478 1.072328 2.085971 3.473317 3.989861 14 H 3.401234 2.085378 1.074395 2.214793 3.557251 15 H 3.566475 3.072702 2.100249 1.085929 2.167608 16 H 3.769734 3.289937 2.148173 1.083115 2.192753 17 H 3.072952 3.566890 3.281246 2.167603 1.085927 18 H 3.289833 3.769544 3.343262 2.192765 1.083112 19 H 2.085373 3.401240 3.891737 3.557249 2.214781 20 H 3.455807 3.977481 3.869927 3.471481 2.808466 21 H 3.977474 3.455608 2.731259 2.808632 3.471315 22 O 4.238627 3.381404 3.411414 4.536237 5.252283 23 O 3.381662 4.238721 4.929125 5.252407 4.536102 6 7 8 9 10 6 C 0.000000 7 C 2.693365 0.000000 8 C 3.313192 1.318662 0.000000 9 C 3.941155 2.284959 1.486404 0.000000 10 O 3.709310 2.299377 2.299383 1.393402 0.000000 11 C 3.014050 1.486393 2.284959 2.283874 1.393405 12 H 2.085965 3.526954 3.961006 3.780822 3.101696 13 H 3.363251 3.960872 3.526674 2.943347 3.101499 14 H 3.891730 3.983506 3.055123 3.166768 4.134379 15 H 3.280935 4.419202 4.069622 4.887129 5.544486 16 H 3.343489 3.317729 2.818104 3.948977 4.791304 17 H 2.100272 4.069416 4.419060 5.387338 5.544478 18 H 2.148171 2.817489 3.317134 4.571516 4.790749 19 H 1.074395 3.055394 3.983668 4.620236 4.134439 20 H 2.731474 1.062304 2.153782 3.328348 3.305179 21 H 3.869977 2.153783 1.062307 2.235679 3.305190 22 O 4.929084 3.442016 2.436362 1.188568 2.272721 23 O 3.411541 2.436347 3.442012 3.413419 2.272727 11 12 13 14 15 11 C 0.000000 12 H 2.943711 0.000000 13 H 3.780746 2.465093 0.000000 14 H 4.620167 4.245813 2.410736 0.000000 15 H 5.387348 4.608746 3.961573 2.561582 0.000000 16 H 4.572070 4.822135 4.185906 2.499865 1.730421 17 H 4.887013 3.961782 4.609223 4.208900 2.250564 18 H 3.948410 4.185816 4.821891 4.215149 2.868237 19 H 3.166947 2.410713 4.245798 4.955299 4.208584 20 H 2.235658 4.036872 4.780878 4.620343 4.494939 21 H 3.328348 4.780958 4.036562 2.855906 3.770137 22 O 3.413419 4.569239 3.134556 3.191493 5.371816 23 O 1.188568 3.135027 4.569266 5.692192 6.240580 16 17 18 19 20 16 H 0.000000 17 H 2.867967 0.000000 18 H 2.324608 1.730406 0.000000 19 H 4.215450 2.561423 2.499983 0.000000 20 H 3.365068 3.769806 2.265482 2.856285 0.000000 21 H 2.266074 4.494767 3.364530 4.620506 2.662007 22 O 4.511375 6.240624 5.546951 5.692211 4.461478 23 O 5.547472 5.371686 4.510866 3.191693 2.823252 21 22 23 21 H 0.000000 22 O 2.823283 0.000000 23 O 4.461474 4.483057 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): 1.1928901 0.8466896 0.6502596 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 811.2923686186 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\Files\endo_IRC.chk" B after Tr= -0.000202 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000066 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) = -605.631827738 A.U. after 12 cycles NFock= 12 Conv=0.31D-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= 1.21D-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= 1.90D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.96D-04 2.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.44D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.75D-08 2.03D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-10 2.32D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-12 1.75D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.34D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467413 -0.000380666 0.000236785 2 6 -0.000470173 0.000378712 0.000238494 3 6 -0.005840697 0.000961628 0.004561960 4 6 -0.002229760 0.000041319 0.001330895 5 6 -0.002231758 -0.000038691 0.001334931 6 6 -0.005838422 -0.000959964 0.004558999 7 6 0.006670085 0.000108559 -0.006021834 8 6 0.006669771 -0.000110304 -0.006021593 9 6 0.002162373 -0.000020730 -0.001343947 10 8 0.000349712 -0.000000045 0.000348076 11 6 0.002163122 0.000020049 -0.001343386 12 1 -0.000001285 -0.000021412 -0.000001599 13 1 -0.000001780 0.000021262 -0.000001243 14 1 -0.000852479 0.000090836 0.000633533 15 1 -0.000260711 0.000017911 -0.000338475 16 1 0.000227513 -0.000055393 0.000191373 17 1 -0.000260740 -0.000017365 -0.000337257 18 1 0.000226538 0.000055190 0.000191754 19 1 -0.000852151 -0.000090603 0.000632883 20 1 0.000558568 0.000005626 -0.000502700 21 1 0.000558484 -0.000005763 -0.000502609 22 8 -0.000139920 0.000118083 0.001076216 23 8 -0.000138875 -0.000118240 0.001078746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006670085 RMS 0.002109546 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 72 Maximum DWI gradient std dev = 0.003952557 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 3.30760 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899651 -0.729115 1.417421 2 6 0 -0.899507 0.729450 1.417256 3 6 0 -1.512421 1.413825 0.461510 4 6 0 -2.487009 0.781940 -0.511554 5 6 0 -2.486920 -0.781800 -0.511608 6 6 0 -1.512597 -1.413604 0.461774 7 6 0 0.452203 -0.659050 -1.276004 8 6 0 0.452247 0.658899 -1.276030 9 6 0 1.423040 1.141775 -0.258427 10 8 0 1.930113 -0.000102 0.358363 11 6 0 1.422946 -1.141962 -0.258385 12 1 0 -0.289454 -1.232933 2.141098 13 1 0 -0.289144 1.233315 2.140760 14 1 0 -1.402493 2.481099 0.404940 15 1 0 -3.477003 1.126196 -0.227615 16 1 0 -2.318266 1.161185 -1.512114 17 1 0 -3.476983 -1.126182 -0.228066 18 1 0 -2.317771 -1.160976 -1.512122 19 1 0 -1.402843 -2.480910 0.405469 20 1 0 -0.080158 -1.330937 -1.903605 21 1 0 -0.080067 1.330797 -1.903663 22 8 0 1.780426 2.241646 0.015239 23 8 0 1.780245 -2.241853 0.015313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458565 0.000000 3 C 2.425168 1.325701 0.000000 4 C 2.919578 2.498644 1.515240 0.000000 5 C 2.498670 2.919636 2.591790 1.563740 0.000000 6 C 1.325704 2.425182 2.827429 2.591767 1.515240 7 C 3.014457 3.317936 3.342979 3.361517 3.039377 8 C 3.317964 3.014301 2.729263 3.039537 3.361348 9 C 3.421050 2.893467 3.034675 3.934722 4.364864 10 O 3.108155 3.108095 3.723018 4.569388 4.569254 11 C 2.893652 3.421074 3.958115 4.365002 3.934577 12 H 1.072325 2.178775 3.364817 3.990679 3.474079 13 H 2.178777 1.072325 2.085394 3.474063 3.990735 14 H 3.403445 2.084719 1.074411 2.214334 3.558448 15 H 3.576460 3.083261 2.101716 1.085920 2.168263 16 H 3.764024 3.283364 2.146719 1.083246 2.191951 17 H 3.083493 3.576847 3.284304 2.168258 1.085918 18 H 3.283259 3.763833 3.342665 2.191963 1.083243 19 H 2.084715 3.403450 3.896679 3.558446 2.214323 20 H 3.473179 3.993076 3.896007 3.492133 2.834028 21 H 3.993063 3.472983 2.766329 2.834181 3.491967 22 O 4.239616 3.381484 3.424513 4.540843 5.256334 23 O 3.381734 4.239712 4.940113 5.256460 4.540716 6 7 8 9 10 6 C 0.000000 7 C 2.729407 0.000000 8 C 3.343029 1.317949 0.000000 9 C 3.958108 2.284942 1.486985 0.000000 10 O 3.723028 2.299910 2.299915 1.393353 0.000000 11 C 3.034771 1.486975 2.284942 2.283737 1.393356 12 H 2.085390 3.543442 3.975665 3.785445 3.102337 13 H 3.364820 3.975540 3.543173 2.948907 3.102154 14 H 3.896673 4.015720 3.096148 3.196480 4.155092 15 H 3.284012 4.441270 4.093476 4.900165 5.554172 16 H 3.342884 3.323327 2.825557 3.945818 4.784976 17 H 2.101737 4.093273 4.441125 5.399516 5.554155 18 H 2.146717 2.824966 3.322752 4.568159 4.784439 19 H 1.074411 3.096404 4.015868 4.642221 4.155144 20 H 2.766539 1.062414 2.153312 3.328742 3.305876 21 H 3.896046 2.153314 1.062417 2.236484 3.305885 22 O 4.940066 3.441733 2.436499 1.188417 2.272790 23 O 3.424637 2.436485 3.441731 3.413424 2.272794 11 12 13 14 15 11 C 0.000000 12 H 2.949256 0.000000 13 H 3.785379 2.466248 0.000000 14 H 4.642163 4.248192 2.410307 0.000000 15 H 5.399536 4.619173 3.972798 2.557240 0.000000 16 H 4.568697 4.815998 4.179238 2.501181 1.730269 17 H 4.900048 3.972993 4.619619 4.209119 2.252378 18 H 3.945273 4.179147 4.815756 4.216345 2.867914 19 H 3.196650 2.410288 4.248179 4.962009 4.208818 20 H 2.236467 4.051301 4.793325 4.648610 4.514976 21 H 3.328743 4.793397 4.050997 2.898561 3.793438 22 O 3.413424 4.569068 3.133320 3.215615 5.379942 23 O 1.188417 3.133774 4.569102 5.708582 6.248314 16 17 18 19 20 16 H 0.000000 17 H 2.867656 0.000000 18 H 2.322161 1.730256 0.000000 19 H 4.216632 2.557090 2.501295 0.000000 20 H 3.372398 3.793122 2.277950 2.898924 0.000000 21 H 2.278512 4.514800 3.371877 4.648757 2.661735 22 O 4.505495 6.248345 5.541289 5.708592 4.461736 23 O 5.541796 5.379814 4.505007 3.215808 2.823670 21 22 23 21 H 0.000000 22 O 2.823697 0.000000 23 O 4.461733 4.483499 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): 1.1894391 0.8415457 0.6478885 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 809.9859319232 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\Files\endo_IRC.chk" B after Tr= -0.000201 0.000000 0.000000 Rot= 1.000000 0.000000 0.000064 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) = -605.633255101 A.U. after 12 cycles NFock= 12 Conv=0.26D-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= 1.21D-01 6.76D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.97D-04 2.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.73D-08 2.04D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-10 2.33D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-12 1.77D-07. 16 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.24D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589439 -0.000309536 0.000267604 2 6 -0.000591798 0.000307880 0.000269123 3 6 -0.005289805 0.000759953 0.004071363 4 6 -0.002216460 0.000034801 0.001318675 5 6 -0.002218311 -0.000032527 0.001322111 6 6 -0.005287943 -0.000758554 0.004068860 7 6 0.006221224 0.000073240 -0.005511512 8 6 0.006220921 -0.000074790 -0.005511274 9 6 0.002045201 -0.000005873 -0.001261672 10 8 0.000374525 -0.000000022 0.000221239 11 6 0.002045836 0.000005280 -0.001261215 12 1 -0.000019096 -0.000017786 0.000005689 13 1 -0.000019531 0.000017656 0.000006012 14 1 -0.000768525 0.000064769 0.000569206 15 1 -0.000242069 0.000018852 -0.000283491 16 1 0.000180811 -0.000051434 0.000186901 17 1 -0.000242130 -0.000018379 -0.000282449 18 1 0.000179965 0.000051258 0.000187208 19 1 -0.000768235 -0.000064580 0.000568640 20 1 0.000549923 0.000005673 -0.000488565 21 1 0.000549851 -0.000005797 -0.000488493 22 8 -0.000057877 0.000088205 0.001011899 23 8 -0.000057037 -0.000088291 0.001014142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221224 RMS 0.001940800 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.003960243 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 3.58327 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901266 -0.729825 1.418186 2 6 0 -0.901128 0.730156 1.418026 3 6 0 -1.525315 1.415508 0.471319 4 6 0 -2.492547 0.781943 -0.508181 5 6 0 -2.492463 -0.781798 -0.508227 6 6 0 -1.525488 -1.415285 0.471577 7 6 0 0.467539 -0.658764 -1.289526 8 6 0 0.467583 0.658609 -1.289552 9 6 0 1.428097 1.141725 -0.261521 10 8 0 1.930877 -0.000102 0.358704 11 6 0 1.428005 -1.141914 -0.261479 12 1 0 -0.290270 -1.233457 2.141316 13 1 0 -0.289973 1.233835 2.140987 14 1 0 -1.424470 2.484005 0.421115 15 1 0 -3.485226 1.127163 -0.235064 16 1 0 -2.313326 1.159964 -1.507527 17 1 0 -3.485204 -1.127134 -0.235487 18 1 0 -2.312855 -1.159758 -1.507524 19 1 0 -1.424813 -2.483809 0.421629 20 1 0 -0.063891 -1.330783 -1.917984 21 1 0 -0.063802 1.330639 -1.918040 22 8 0 1.780406 2.241834 0.017119 23 8 0 1.780226 -2.242042 0.017197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459981 0.000000 3 C 2.426613 1.324980 0.000000 4 C 2.920361 2.499114 1.515376 0.000000 5 C 2.499136 2.920412 2.592883 1.563740 0.000000 6 C 1.324982 2.426624 2.830793 2.592863 1.515376 7 C 3.034861 3.336643 3.372632 3.383525 3.063850 8 C 3.336666 3.034710 2.764996 3.064004 3.383358 9 C 3.427835 2.900958 3.055267 3.944837 4.373969 10 O 3.110632 3.110577 3.736562 4.574905 4.574774 11 C 2.901136 3.427862 3.974858 4.374107 3.944698 12 H 1.072323 2.179924 3.366191 3.991452 3.474727 13 H 2.179926 1.072322 2.084914 3.474713 3.991500 14 H 3.405378 2.084156 1.074419 2.213910 3.559460 15 H 3.585874 3.093200 2.103181 1.085901 2.168946 16 H 3.758326 3.276874 2.145250 1.083380 2.191148 17 H 3.093417 3.586235 3.287213 2.168941 1.085900 18 H 3.276768 3.758136 3.341861 2.191159 1.083378 19 H 2.084152 3.405382 3.900929 3.559458 2.213900 20 H 3.491759 4.009663 3.922581 3.514189 2.861252 21 H 4.009646 3.491565 2.802188 2.861393 3.514023 22 O 4.240885 3.382061 3.437572 4.545916 5.260775 23 O 3.382302 4.240983 4.950808 5.260902 4.545795 6 7 8 9 10 6 C 0.000000 7 C 2.765133 0.000000 8 C 3.372675 1.317373 0.000000 9 C 3.974845 2.285001 1.487561 0.000000 10 O 3.736567 2.300403 2.300408 1.393282 0.000000 11 C 3.055359 1.487552 2.285001 2.283639 1.393285 12 H 2.084910 3.560228 3.990628 3.790502 3.103605 13 H 3.366194 3.990511 3.559968 2.955046 3.103434 14 H 3.900924 4.047591 3.136609 3.225655 4.175289 15 H 3.286937 4.463830 4.117789 4.913416 5.563942 16 H 3.342072 3.329941 2.834135 3.943490 4.779312 17 H 2.103202 4.117590 4.463682 5.411925 5.563919 18 H 2.145246 2.833568 3.329384 4.565530 4.778793 19 H 1.074419 3.136851 4.047727 4.663721 4.175334 20 H 2.802393 1.062538 2.152921 3.329143 3.306527 21 H 3.922612 2.152923 1.062540 2.237299 3.306535 22 O 4.950756 3.441571 2.436698 1.188277 2.272795 23 O 3.437692 2.436686 3.441569 3.413438 2.272800 11 12 13 14 15 11 C 0.000000 12 H 2.955380 0.000000 13 H 3.790445 2.467292 0.000000 14 H 4.663672 4.250297 2.409973 0.000000 15 H 5.411954 4.628979 3.983295 2.553097 0.000000 16 H 4.566052 4.809914 4.172657 2.502561 1.730199 17 H 4.913299 3.983477 4.629396 4.209285 2.254297 18 H 3.942965 4.172566 4.809674 4.217331 2.867685 19 H 3.225815 2.409957 4.250286 4.967815 4.208999 20 H 2.237283 4.066772 4.806623 4.677090 4.536436 21 H 3.329144 4.806687 4.066475 2.941652 3.818370 22 O 3.413438 4.569197 3.132626 3.239304 5.388225 23 O 1.188276 3.133062 4.569237 5.724399 6.256210 16 17 18 19 20 16 H 0.000000 17 H 2.867438 0.000000 18 H 2.319722 1.730187 0.000000 19 H 4.217604 2.552955 2.502671 0.000000 20 H 3.381161 3.818069 2.292501 2.942000 0.000000 21 H 2.293035 4.536257 3.380656 4.677223 2.661422 22 O 4.500403 6.256229 5.536257 5.724401 4.462023 23 O 5.536749 5.388099 4.499935 3.239489 2.824197 21 22 23 21 H 0.000000 22 O 2.824220 0.000000 23 O 4.462021 4.483876 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): 1.1860988 0.8362856 0.6454491 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 808.6752001179 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\Files\endo_IRC.chk" B after Tr= -0.000199 0.000000 0.000002 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) = -605.634566711 A.U. after 12 cycles NFock= 12 Conv=0.24D-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= 1.21D-01 6.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-04 2.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.46D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.71D-08 2.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-10 2.34D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-12 1.78D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.14D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000699547 -0.000252830 0.000297785 2 6 -0.000701540 0.000251440 0.000299127 3 6 -0.004775026 0.000597834 0.003619920 4 6 -0.002181397 0.000030641 0.001296686 5 6 -0.002183076 -0.000028683 0.001299574 6 6 -0.004773505 -0.000596656 0.003617802 7 6 0.005791344 0.000046786 -0.005031350 8 6 0.005791078 -0.000048165 -0.005031153 9 6 0.001928070 0.000003956 -0.001177906 10 8 0.000397602 -0.000000003 0.000121408 11 6 0.001928598 -0.000004468 -0.001177516 12 1 -0.000032867 -0.000014416 0.000010858 13 1 -0.000033243 0.000014304 0.000011147 14 1 -0.000685784 0.000044517 0.000505941 15 1 -0.000224975 0.000018793 -0.000232845 16 1 0.000137779 -0.000047101 0.000180299 17 1 -0.000225056 -0.000018388 -0.000231961 18 1 0.000137052 0.000046952 0.000180542 19 1 -0.000685531 -0.000044366 0.000505453 20 1 0.000535461 0.000005851 -0.000467745 21 1 0.000535402 -0.000005964 -0.000467692 22 8 0.000009247 0.000061480 0.000934830 23 8 0.000009912 -0.000061514 0.000936796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005791344 RMS 0.001782823 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 = 0.000000100 at pt 69 Maximum DWI gradient std dev = 0.003934801 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 3.85893 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903312 -0.730452 1.419105 2 6 0 -0.903179 0.730780 1.418948 3 6 0 -1.537989 1.416947 0.480803 4 6 0 -2.498474 0.781944 -0.504577 5 6 0 -2.498395 -0.781795 -0.504615 6 6 0 -1.538158 -1.416720 0.481056 7 6 0 0.483089 -0.658533 -1.302972 8 6 0 0.483132 0.658375 -1.302998 9 6 0 1.433289 1.141689 -0.264664 10 8 0 1.931754 -0.000102 0.358895 11 6 0 1.433198 -1.141879 -0.264620 12 1 0 -0.291565 -1.233920 2.141709 13 1 0 -0.291279 1.234295 2.141388 14 1 0 -1.445781 2.486495 0.436722 15 1 0 -3.493525 1.128157 -0.241642 16 1 0 -2.309286 1.158758 -1.502690 17 1 0 -3.493501 -1.128115 -0.242039 18 1 0 -2.308837 -1.158556 -1.502676 19 1 0 -1.446116 -2.486293 0.437222 20 1 0 -0.046723 -1.330618 -1.932948 21 1 0 -0.046635 1.330471 -1.933002 22 8 0 1.780509 2.241991 0.018998 23 8 0 1.780330 -2.242198 0.019081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461231 0.000000 3 C 2.427869 1.324358 0.000000 4 C 2.921033 2.499506 1.515497 0.000000 5 C 2.499525 2.921077 2.593818 1.563739 0.000000 6 C 1.324360 2.427878 2.833666 2.593801 1.515497 7 C 3.055648 3.355709 3.402092 3.406190 3.088983 8 C 3.355728 3.055502 2.800413 3.089130 3.406025 9 C 3.435068 2.909034 3.075709 3.955469 4.383550 10 O 3.113688 3.113639 3.749934 4.580840 4.580711 11 C 2.909206 3.435100 3.991390 4.383688 3.955336 12 H 1.072320 2.180940 3.367384 3.992115 3.475276 13 H 2.180942 1.072320 2.084512 3.475264 3.992157 14 H 3.407066 2.083680 1.074421 2.213526 3.560313 15 H 3.594678 3.102476 2.104625 1.085875 2.169644 16 H 3.752701 3.270515 2.143783 1.083518 2.190357 17 H 3.102679 3.595015 3.289964 2.169639 1.085873 18 H 3.270409 3.752512 3.340899 2.190366 1.083516 19 H 2.083677 3.407069 3.904564 3.560311 2.213518 20 H 3.511439 4.027168 3.949580 3.537549 2.889989 21 H 4.027148 3.511248 2.838674 2.890120 3.537383 22 O 4.242477 3.383164 3.450564 4.551435 5.265593 23 O 3.383398 4.242576 4.961227 5.265721 4.551321 6 7 8 9 10 6 C 0.000000 7 C 2.800543 0.000000 8 C 3.402129 1.316908 0.000000 9 C 3.991372 2.285118 1.488129 0.000000 10 O 3.749936 2.300862 2.300866 1.393190 0.000000 11 C 3.075797 1.488121 2.285118 2.283568 1.393192 12 H 2.084509 3.577288 4.005863 3.795955 3.105460 13 H 3.367387 4.005754 3.577037 2.961723 3.105301 14 H 3.904559 4.079005 3.176375 3.254150 4.194874 15 H 3.289703 4.486886 4.142581 4.926887 5.573801 16 H 3.341104 3.337633 2.843916 3.942064 4.774398 17 H 2.104644 4.142386 4.486735 5.424554 5.573772 18 H 2.143778 2.843370 3.337094 4.563694 4.773895 19 H 1.074421 3.176604 4.079129 4.684642 4.194912 20 H 2.838874 1.062670 2.152598 3.329551 3.307142 21 H 3.949604 2.152599 1.062672 2.238116 3.307149 22 O 4.961170 3.441503 2.436945 1.188146 2.272748 23 O 3.450681 2.436935 3.441502 3.413450 2.272752 11 12 13 14 15 11 C 0.000000 12 H 2.962043 0.000000 13 H 3.795906 2.468216 0.000000 14 H 4.684602 4.252139 2.409723 0.000000 15 H 5.424591 4.638137 3.993053 2.549218 0.000000 16 H 4.564201 4.803931 4.166217 2.503966 1.730203 17 H 4.926770 3.993225 4.638527 4.209427 2.256272 18 H 3.941559 4.166126 4.803694 4.218119 2.867533 19 H 3.254302 2.409709 4.252130 4.972788 4.209155 20 H 2.238103 4.083151 4.820664 4.705641 4.559225 21 H 3.329552 4.820722 4.082861 2.984894 3.844825 22 O 3.413450 4.569611 3.132458 3.262395 5.396665 23 O 1.188145 3.132878 4.569657 5.739578 6.264249 16 17 18 19 20 16 H 0.000000 17 H 2.867298 0.000000 18 H 2.317314 1.730191 0.000000 19 H 4.218379 2.549084 2.504072 0.000000 20 H 3.391358 3.844537 2.309091 2.985228 0.000000 21 H 2.309598 4.559044 3.390869 4.705762 2.661089 22 O 4.496148 6.264259 5.531904 5.739572 4.462332 23 O 5.532382 5.396542 4.495699 3.262572 2.824803 21 22 23 21 H 0.000000 22 O 2.824824 0.000000 23 O 4.462330 4.484189 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): 1.1828650 0.8309176 0.6429406 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 807.3605281267 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\Files\endo_IRC.chk" B after Tr= -0.000196 0.000000 0.000004 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) = -605.635769789 A.U. after 12 cycles NFock= 12 Conv=0.22D-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= 1.21D-01 6.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-02 3.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.69D-08 2.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 2.34D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-12 1.79D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000794633 -0.000207244 0.000327119 2 6 -0.000796297 0.000206090 0.000328294 3 6 -0.004298232 0.000468685 0.003207776 4 6 -0.002129150 0.000027795 0.001265888 5 6 -0.002130640 -0.000026117 0.001268279 6 6 -0.004296995 -0.000467694 0.003205985 7 6 0.005382398 0.000027066 -0.004582650 8 6 0.005382184 -0.000028297 -0.004582512 9 6 0.001813267 0.000010334 -0.001095304 10 8 0.000416459 0.000000011 0.000045752 11 6 0.001813694 -0.000010774 -0.001094957 12 1 -0.000043572 -0.000011453 0.000014699 13 1 -0.000043892 0.000011356 0.000014954 14 1 -0.000606838 0.000029391 0.000445589 15 1 -0.000209433 0.000018073 -0.000186985 16 1 0.000098837 -0.000042585 0.000171966 17 1 -0.000209522 -0.000017729 -0.000186246 18 1 0.000098219 0.000042463 0.000172156 19 1 -0.000606622 -0.000029271 0.000445174 20 1 0.000516877 0.000006099 -0.000442470 21 1 0.000516829 -0.000006203 -0.000442436 22 8 0.000063271 0.000039128 0.000849110 23 8 0.000063791 -0.000039125 0.000850818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005382398 RMS 0.001635873 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 = 0.000000114 at pt 68 Maximum DWI gradient std dev = 0.003869306 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 4.13460 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905810 -0.731009 1.420193 2 6 0 -0.905682 0.731334 1.420039 3 6 0 -1.550430 1.418174 0.489958 4 6 0 -2.504775 0.781949 -0.500748 5 6 0 -2.504701 -0.781795 -0.500780 6 6 0 -1.550596 -1.417944 0.490206 7 6 0 0.498853 -0.658348 -1.316330 8 6 0 0.498896 0.658186 -1.316355 9 6 0 1.438615 1.141660 -0.267849 10 8 0 1.932749 -0.000102 0.358958 11 6 0 1.438524 -1.141852 -0.267804 12 1 0 -0.293321 -1.234324 2.142271 13 1 0 -0.293046 1.234696 2.141959 14 1 0 -1.466317 2.488609 0.451675 15 1 0 -3.501906 1.129157 -0.247312 16 1 0 -2.306197 1.157581 -1.497633 17 1 0 -3.501882 -1.129102 -0.247686 18 1 0 -2.305768 -1.157381 -1.497610 19 1 0 -1.466645 -2.488401 0.452161 20 1 0 -0.028732 -1.330453 -1.948383 21 1 0 -0.028645 1.330302 -1.948435 22 8 0 1.780732 2.242118 0.020849 23 8 0 1.780554 -2.242325 0.020935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462343 0.000000 3 C 2.428963 1.323820 0.000000 4 C 2.921600 2.499817 1.515604 0.000000 5 C 2.499834 2.921638 2.594621 1.563743 0.000000 6 C 1.323822 2.428971 2.836118 2.594605 1.515604 7 C 3.076835 3.375152 3.431353 3.429492 3.114755 8 C 3.375168 3.076693 2.835504 3.114895 3.429329 9 C 3.442775 2.917715 3.095984 3.966606 4.393595 10 O 3.117349 3.117304 3.763138 4.587191 4.587064 11 C 2.917881 3.442810 4.007715 4.393732 3.966478 12 H 1.072318 2.181838 3.368413 3.992673 3.475731 13 H 2.181839 1.072317 2.084175 3.475720 3.992709 14 H 3.408539 2.083281 1.074417 2.213187 3.561033 15 H 3.602847 3.111062 2.106029 1.085842 2.170346 16 H 3.747208 3.264344 2.142338 1.083658 2.189588 17 H 3.111252 3.603163 3.292552 2.170341 1.085841 18 H 3.264238 3.747020 3.339827 2.189597 1.083655 19 H 2.083278 3.408542 3.907656 3.561031 2.213179 20 H 3.532124 4.045525 3.976936 3.562117 2.920103 21 H 4.045501 3.531937 2.875641 2.920225 3.561953 22 O 4.244426 3.384822 3.463464 4.557382 5.270776 23 O 3.385048 4.244526 4.971387 5.270904 4.557274 6 7 8 9 10 6 C 0.000000 7 C 2.835630 0.000000 8 C 3.431384 1.316534 0.000000 9 C 4.007692 2.285278 1.488685 0.000000 10 O 3.763136 2.301290 2.301294 1.393081 0.000000 11 C 3.096069 1.488679 2.285278 2.283512 1.393083 12 H 2.084173 3.594608 4.021355 3.801786 3.107876 13 H 3.368415 4.021254 3.594366 2.968918 3.107729 14 H 3.907653 4.109875 3.215344 3.281861 4.213778 15 H 3.292305 4.510438 4.167864 4.940580 5.583751 16 H 3.340025 3.346457 2.854961 3.941603 4.770306 17 H 2.106047 4.167672 4.510286 5.437396 5.583716 18 H 2.142333 2.854434 3.345934 4.562708 4.769819 19 H 1.074417 3.215561 4.109989 4.704922 4.213811 20 H 2.875837 1.062808 2.152332 3.329961 3.307728 21 H 3.976953 2.152334 1.062809 2.238930 3.307734 22 O 4.971327 3.441506 2.437224 1.188023 2.272658 23 O 3.463578 2.437215 3.441505 3.413455 2.272662 11 12 13 14 15 11 C 0.000000 12 H 2.969225 0.000000 13 H 3.801745 2.469020 0.000000 14 H 4.704891 4.253736 2.409549 0.000000 15 H 5.437440 4.646630 4.002067 2.545647 0.000000 16 H 4.563201 4.798102 4.159971 2.505362 1.730270 17 H 4.940464 4.002228 4.646997 4.209569 2.258259 18 H 3.941115 4.159879 4.797869 4.218724 2.867446 19 H 3.282004 2.409537 4.253728 4.977011 4.209309 20 H 2.238918 4.100328 4.835364 4.734148 4.583259 21 H 3.329962 4.835414 4.100045 3.028053 3.872703 22 O 3.413455 4.570314 3.132819 3.284767 5.405262 23 O 1.188022 3.133223 4.570365 5.754081 6.272419 16 17 18 19 20 16 H 0.000000 17 H 2.867220 0.000000 18 H 2.314961 1.730260 0.000000 19 H 4.218972 2.545520 2.505464 0.000000 20 H 3.402989 3.872427 2.327670 3.028374 0.000000 21 H 2.328153 4.583077 3.402513 4.734258 2.660754 22 O 4.492771 6.272420 5.528272 5.754068 4.462655 23 O 5.528738 5.405142 4.492339 3.284936 2.825462 21 22 23 21 H 0.000000 22 O 2.825479 0.000000 23 O 4.462654 4.484443 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): 1.1797324 0.8254504 0.6403629 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 806.0421469455 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\Files\endo_IRC.chk" B after Tr= -0.000194 0.000000 0.000006 Rot= 1.000000 0.000000 0.000055 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) = -605.636871938 A.U. after 12 cycles NFock= 12 Conv=0.20D-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= 1.21D-01 6.91D-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= 1.95D-02 3.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.49D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.67D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-10 2.35D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-12 1.80D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.93D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 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 -0.000872806 -0.000170269 0.000354852 2 6 -0.000874176 0.000169319 0.000355869 3 6 -0.003860153 0.000366503 0.002834243 4 6 -0.002063456 0.000025539 0.001227325 5 6 -0.002064746 -0.000024103 0.001229270 6 6 -0.003859153 -0.000365668 0.002832730 7 6 0.004995164 0.000012485 -0.004165617 8 6 0.004995007 -0.000013586 -0.004165543 9 6 0.001701978 0.000014410 -0.001015446 10 8 0.000429444 0.000000021 -0.000009228 11 6 0.001702314 -0.000014787 -0.001015127 12 1 -0.000051887 -0.000008957 0.000017704 13 1 -0.000052155 0.000008874 0.000017925 14 1 -0.000533364 0.000018534 0.000389370 15 1 -0.000195340 0.000016936 -0.000146123 16 1 0.000064218 -0.000038030 0.000162314 17 1 -0.000195429 -0.000016647 -0.000145513 18 1 0.000063700 0.000037933 0.000162459 19 1 -0.000533181 -0.000018439 0.000389019 20 1 0.000495451 0.000006395 -0.000414471 21 1 0.000495415 -0.000006491 -0.000414453 22 8 0.000106377 0.000021416 0.000758484 23 8 0.000106777 -0.000021388 0.000759959 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995164 RMS 0.001499832 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 = 0.000000120 at pt 68 Maximum DWI gradient std dev = 0.003766362 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 4.41026 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908772 -0.731507 1.421465 2 6 0 -0.908648 0.731829 1.421314 3 6 0 -1.562625 1.419221 0.498779 4 6 0 -2.511437 0.781957 -0.496706 5 6 0 -2.511367 -0.781799 -0.496732 6 6 0 -1.562788 -1.418989 0.499022 7 6 0 0.514825 -0.658201 -1.329585 8 6 0 0.514867 0.658035 -1.329610 9 6 0 1.444071 1.141636 -0.271069 10 8 0 1.933862 -0.000102 0.358915 11 6 0 1.443982 -1.141828 -0.271023 12 1 0 -0.295526 -1.234672 2.143002 13 1 0 -0.295261 1.235041 2.142698 14 1 0 -1.486004 2.490392 0.465908 15 1 0 -3.510377 1.130145 -0.252048 16 1 0 -2.304096 1.156441 -1.492392 17 1 0 -3.510353 -1.130079 -0.252402 18 1 0 -2.303686 -1.156243 -1.492361 19 1 0 -1.486325 -2.490178 0.466382 20 1 0 -0.009993 -1.330293 -1.964185 21 1 0 -0.009907 1.330138 -1.964236 22 8 0 1.781070 2.242220 0.022643 23 8 0 1.780894 -2.242428 0.022732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463336 0.000000 3 C 2.429919 1.323354 0.000000 4 C 2.922069 2.500049 1.515697 0.000000 5 C 2.500064 2.922102 2.595311 1.563756 0.000000 6 C 1.323356 2.429926 2.838210 2.595298 1.515698 7 C 3.098431 3.394982 3.460404 3.453404 3.141139 8 C 3.394994 3.098294 2.870259 3.141273 3.453244 9 C 3.450972 2.927010 3.116079 3.978231 4.404090 10 O 3.121623 3.121582 3.776170 4.593950 4.593826 11 C 2.927171 3.451009 4.023836 4.404227 3.978109 12 H 1.072316 2.182631 3.369296 3.993133 3.476096 13 H 2.182632 1.072316 2.083892 3.476086 3.993164 14 H 3.409827 2.082951 1.074411 2.212892 3.561640 15 H 3.610367 3.118941 2.107378 1.085806 2.171042 16 H 3.741903 3.258413 2.140933 1.083799 2.188851 17 H 3.119121 3.610665 3.294973 2.171037 1.085804 18 H 3.258307 3.741717 3.338686 2.188860 1.083797 19 H 2.082949 3.409830 3.910278 3.561638 2.212885 20 H 3.553726 4.064668 4.004583 3.587801 2.951463 21 H 4.064642 3.553542 2.912957 2.951576 3.587637 22 O 4.246764 3.387056 3.476253 4.563739 5.276311 23 O 3.387275 4.246865 4.981306 5.276440 4.563636 6 7 8 9 10 6 C 0.000000 7 C 2.870379 0.000000 8 C 3.460430 1.316236 0.000000 9 C 4.023810 2.285469 1.489228 0.000000 10 O 3.776166 2.301693 2.301696 1.392960 0.000000 11 C 3.116160 1.489222 2.285469 2.283464 1.392962 12 H 2.083890 3.612181 4.037092 3.807989 3.110836 13 H 3.369298 4.036998 3.611948 2.976621 3.110699 14 H 3.910275 4.140138 3.253444 3.308718 4.231960 15 H 3.294738 4.534481 4.193640 4.954498 5.593788 16 H 3.338878 3.356448 2.867308 3.942158 4.767097 17 H 2.107395 4.193453 4.534327 5.450445 5.593749 18 H 2.140927 2.866801 3.355940 4.562618 4.766623 19 H 1.074411 3.253650 4.140242 4.724524 4.231986 20 H 2.913147 1.062947 2.152118 3.330371 3.308288 21 H 4.004595 2.152119 1.062949 2.239732 3.308293 22 O 4.981243 3.441561 2.437520 1.187907 2.272538 23 O 3.476364 2.437513 3.441561 3.413452 2.272541 11 12 13 14 15 11 C 0.000000 12 H 2.976916 0.000000 13 H 3.807955 2.469712 0.000000 14 H 4.724501 4.255112 2.409440 0.000000 15 H 5.450495 4.654449 4.010335 2.542405 0.000000 16 H 4.563099 4.792480 4.153972 2.506719 1.730392 17 H 4.954384 4.010488 4.654795 4.209723 2.260225 18 H 3.941686 4.153881 4.792250 4.219167 2.867411 19 H 3.308854 2.409430 4.255106 4.980570 4.209474 20 H 2.239722 4.118211 4.850650 4.762519 4.608455 21 H 3.330372 4.850695 4.117934 3.070937 3.901907 22 O 3.413452 4.571319 3.133719 3.306334 5.414017 23 O 1.187906 3.134108 4.571374 5.767894 6.280708 16 17 18 19 20 16 H 0.000000 17 H 2.867194 0.000000 18 H 2.312683 1.730383 0.000000 19 H 4.219405 2.542284 2.506818 0.000000 20 H 3.416042 3.901641 2.348178 3.071245 0.000000 21 H 2.348640 4.608271 3.415579 4.762618 2.660430 22 O 4.490305 6.280702 5.525398 5.767874 4.462986 23 O 5.525853 5.413899 4.489888 3.306497 2.826146 21 22 23 21 H 0.000000 22 O 2.826161 0.000000 23 O 4.462985 4.484648 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): 1.1766958 0.8198933 0.6377165 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 804.7203542651 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\Files\endo_IRC.chk" B after Tr= -0.000192 0.000000 0.000009 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) = -605.637880813 A.U. after 11 cycles NFock= 11 Conv=0.94D-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= 1.21D-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= 1.96D-02 3.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.02D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.51D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-10 2.35D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-12 1.80D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000933202 -0.000140020 0.000379929 2 6 -0.000934313 0.000139244 0.000380798 3 6 -0.003460675 0.000286098 0.002498086 4 6 -0.001987433 0.000023434 0.001182166 5 6 -0.001988520 -0.000022206 0.001183714 6 6 -0.003459873 -0.000285395 0.002496811 7 6 0.004629701 0.000001818 -0.003779776 8 6 0.004629599 -0.000002804 -0.003779763 9 6 0.001594782 0.000016973 -0.000939229 10 8 0.000435639 0.000000029 -0.000047178 11 6 0.001595037 -0.000017298 -0.000938929 12 1 -0.000058271 -0.000006923 0.000020134 13 1 -0.000058491 0.000006851 0.000020322 14 1 -0.000466330 0.000011072 0.000338007 15 1 -0.000182541 0.000015556 -0.000110303 16 1 0.000034019 -0.000033550 0.000151754 17 1 -0.000182623 -0.000015317 -0.000109811 18 1 0.000033594 0.000033477 0.000151863 19 1 -0.000466179 -0.000010996 0.000337714 20 1 0.000472149 0.000006722 -0.000385079 21 1 0.000472125 -0.000006811 -0.000385074 22 8 0.000140751 0.000007966 0.000666286 23 8 0.000141054 -0.000007921 0.000667557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629701 RMS 0.001374352 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 = 0.000000121 at pt 68 Maximum DWI gradient std dev = 0.003635269 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 4.68593 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912199 -0.731954 1.422934 2 6 0 -0.912079 0.732273 1.422786 3 6 0 -1.574567 1.420115 0.507265 4 6 0 -2.518440 0.781970 -0.492465 5 6 0 -2.518374 -0.781808 -0.492486 6 6 0 -1.574727 -1.419881 0.507503 7 6 0 0.530993 -0.658085 -1.342722 8 6 0 0.531035 0.657915 -1.342747 9 6 0 1.449656 1.141613 -0.274321 10 8 0 1.935086 -0.000101 0.358786 11 6 0 1.449567 -1.141806 -0.274274 12 1 0 -0.298173 -1.234968 2.143910 13 1 0 -0.297916 1.235334 2.143613 14 1 0 -1.504799 2.491886 0.479384 15 1 0 -3.518941 1.131106 -0.255842 16 1 0 -2.303007 1.155348 -1.487001 17 1 0 -3.518917 -1.131030 -0.256178 18 1 0 -2.302614 -1.155152 -1.486963 19 1 0 -1.505115 -2.491668 0.479847 20 1 0 0.009422 -1.330143 -1.980259 21 1 0 0.009507 1.329984 -1.980310 22 8 0 1.781524 2.242302 0.024355 23 8 0 1.781348 -2.242510 0.024447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464228 0.000000 3 C 2.430758 1.322950 0.000000 4 C 2.922452 2.500210 1.515778 0.000000 5 C 2.500223 2.922480 2.595908 1.563778 0.000000 6 C 1.322951 2.430764 2.839996 2.595896 1.515778 7 C 3.120434 3.415199 3.489233 3.477892 3.168098 8 C 3.415209 3.120301 2.904660 3.168228 3.477734 9 C 3.459666 2.936924 3.135979 3.990327 4.415020 10 O 3.126508 3.126470 3.789027 4.601104 4.600981 11 C 2.937079 3.459705 4.039757 4.415156 3.990209 12 H 1.072314 2.183332 3.370053 3.993507 3.476382 13 H 2.183334 1.072314 2.083655 3.476373 3.993534 14 H 3.410954 2.082681 1.074402 2.212639 3.562154 15 H 3.617235 3.126115 2.108660 1.085767 2.171722 16 H 3.736840 3.252773 2.139584 1.083940 2.188153 17 H 3.126285 3.617517 3.297223 2.171717 1.085765 18 H 3.252667 3.736656 3.337513 2.188161 1.083938 19 H 2.082680 3.410957 3.912496 3.562152 2.212633 20 H 3.576162 4.084537 4.032458 3.614504 2.983939 21 H 4.084508 3.575981 2.950499 2.984045 3.614342 22 O 4.249514 3.389881 3.488918 4.570489 5.282186 23 O 3.390094 4.249616 4.991002 5.282315 4.570391 6 7 8 9 10 6 C 0.000000 7 C 2.904776 0.000000 8 C 3.489254 1.316000 0.000000 9 C 4.039727 2.285680 1.489752 0.000000 10 O 3.789021 2.302074 2.302077 1.392831 0.000000 11 C 3.136058 1.489747 2.285681 2.283419 1.392833 12 H 2.083653 3.630001 4.053069 3.814562 3.114323 13 H 3.370055 4.052981 3.629776 2.984827 3.114194 14 H 3.912493 4.169752 3.290627 3.334683 4.249394 15 H 3.296999 4.559000 4.219903 4.968643 5.603910 16 H 3.337700 3.367627 2.880979 3.943762 4.764811 17 H 2.108677 4.219719 4.558845 5.463694 5.603867 18 H 2.139578 2.880488 3.367132 4.563459 4.764350 19 H 1.074402 3.290823 4.169847 4.743434 4.249416 20 H 2.950685 1.063086 2.151948 3.330777 3.308825 21 H 4.032465 2.151949 1.063087 2.240516 3.308829 22 O 4.990936 3.441653 2.437822 1.187797 2.272400 23 O 3.489026 2.437815 3.441652 3.413439 2.272402 11 12 13 14 15 11 C 0.000000 12 H 2.985111 0.000000 13 H 3.814534 2.470302 0.000000 14 H 4.743417 4.256294 2.409387 0.000000 15 H 5.463749 4.661595 4.017867 2.539498 0.000000 16 H 4.563928 4.787116 4.148270 2.508015 1.730559 17 H 4.968529 4.018012 4.661923 4.209899 2.262136 18 H 3.943305 4.148179 4.786890 4.219469 2.867418 19 H 3.334812 2.409379 4.256289 4.983554 4.209659 20 H 2.240507 4.136718 4.866462 4.790680 4.634729 21 H 3.330778 4.866502 4.136449 3.113396 3.932339 22 O 3.413439 4.572643 3.135173 3.327050 5.422933 23 O 1.187796 3.135549 4.572701 5.781024 6.289111 16 17 18 19 20 16 H 0.000000 17 H 2.867209 0.000000 18 H 2.310500 1.730551 0.000000 19 H 4.219698 2.539384 2.508111 0.000000 20 H 3.430496 3.932083 2.370543 3.113692 0.000000 21 H 2.370986 4.634544 3.430044 4.790770 2.660128 22 O 4.488771 6.289098 5.523311 5.780999 4.463316 23 O 5.523755 5.422818 4.488369 3.327207 2.826832 21 22 23 21 H 0.000000 22 O 2.826845 0.000000 23 O 4.463316 4.484812 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): 1.1737503 0.8142565 0.6350029 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 803.3956307455 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\Files\endo_IRC.chk" B after Tr= -0.000192 0.000000 0.000013 Rot= 1.000000 0.000000 0.000048 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) = -605.638803898 A.U. after 11 cycles NFock= 11 Conv=0.86D-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= 1.21D-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= 1.97D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.53D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 2.35D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-12 1.81D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.74D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000975869 -0.000115150 0.000401152 2 6 -0.000976753 0.000114521 0.000401881 3 6 -0.003098997 0.000223146 0.002197651 4 6 -0.001903751 0.000021327 0.001131654 5 6 -0.001904635 -0.000020277 0.001132851 6 6 -0.003098364 -0.000222553 0.002196583 7 6 0.004285631 -0.000005831 -0.003424216 8 6 0.004285577 0.000004947 -0.003424253 9 6 0.001491817 0.000018481 -0.000867108 10 8 0.000434817 0.000000033 -0.000071557 11 6 0.001492003 -0.000018759 -0.000866824 12 1 -0.000062986 -0.000005322 0.000022152 13 1 -0.000063162 0.000005260 0.000022309 14 1 -0.000406166 0.000006168 0.000291862 15 1 -0.000170840 0.000014063 -0.000079438 16 1 0.000008210 -0.000029250 0.000140703 17 1 -0.000170910 -0.000013867 -0.000079050 18 1 0.000007870 0.000029201 0.000140783 19 1 -0.000406044 -0.000006107 0.000291619 20 1 0.000447754 0.000007079 -0.000355304 21 1 0.000447738 -0.000007162 -0.000355310 22 8 0.000168417 -0.000001858 0.000575382 23 8 0.000168641 0.000001910 0.000576478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004285631 RMS 0.001258931 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 = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.003495771 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 4.96160 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916086 -0.732357 1.424606 2 6 0 -0.915969 0.732674 1.424461 3 6 0 -1.586253 1.420879 0.515418 4 6 0 -2.525766 0.781988 -0.488041 5 6 0 -2.525703 -0.781822 -0.488058 6 6 0 -1.586410 -1.420643 0.515652 7 6 0 0.547343 -0.657994 -1.355724 8 6 0 0.547385 0.657821 -1.355750 9 6 0 1.455362 1.141590 -0.277598 10 8 0 1.936412 -0.000101 0.358592 11 6 0 1.455274 -1.141785 -0.277550 12 1 0 -0.301251 -1.235220 2.144997 13 1 0 -0.301002 1.235583 2.144707 14 1 0 -1.522689 2.493134 0.492084 15 1 0 -3.527603 1.132028 -0.258700 16 1 0 -2.302935 1.154311 -1.481494 17 1 0 -3.527579 -1.131942 -0.259021 18 1 0 -2.302556 -1.154116 -1.481450 19 1 0 -1.523000 -2.492912 0.492536 20 1 0 0.029444 -1.330008 -1.996520 21 1 0 0.029529 1.329845 -1.996571 22 8 0 1.782094 2.242368 0.025961 23 8 0 1.781919 -2.242575 0.026057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465032 0.000000 3 C 2.431496 1.322598 0.000000 4 C 2.922760 2.500308 1.515848 0.000000 5 C 2.500320 2.922785 2.596425 1.563810 0.000000 6 C 1.322599 2.431502 2.841522 2.596415 1.515848 7 C 3.142832 3.435793 3.517828 3.502916 3.195589 8 C 3.435800 3.142703 2.938696 3.195715 3.502760 9 C 3.468854 2.947445 3.155677 4.002871 4.426362 10 O 3.131985 3.131951 3.801703 4.608631 4.608511 11 C 2.947595 3.468895 4.055481 4.426498 4.002757 12 H 1.072313 2.183954 3.370700 3.993805 3.476598 13 H 2.183956 1.072313 2.083455 3.476591 3.993829 14 H 3.411944 2.082464 1.074391 2.212426 3.562590 15 H 3.623462 3.132595 2.109866 1.085727 2.172379 16 H 3.732062 3.247465 2.138305 1.084079 2.187499 17 H 3.132757 3.623729 3.299303 2.172374 1.085725 18 H 3.247360 3.731879 3.336341 2.187506 1.084078 19 H 2.082462 3.411946 3.914368 3.562588 2.212421 20 H 3.599349 4.105067 4.060503 3.642133 3.017406 21 H 4.105036 3.599172 2.988164 3.017506 3.641971 22 O 4.252691 3.393306 3.501453 4.577616 5.288389 23 O 3.393513 4.252792 5.000495 5.288518 4.577523 6 7 8 9 10 6 C 0.000000 7 C 2.938807 0.000000 8 C 3.517846 1.315815 0.000000 9 C 4.055449 2.285904 1.490257 0.000000 10 O 3.801695 2.302437 2.302439 1.392698 0.000000 11 C 3.155753 1.490253 2.285904 2.283375 1.392699 12 H 2.083454 3.648062 4.069277 3.821503 3.118317 13 H 3.370702 4.069194 3.647844 2.993528 3.118196 14 H 3.914366 4.198694 3.326871 3.359743 4.266078 15 H 3.299087 4.583975 4.246636 4.983010 5.614110 16 H 3.336524 3.379993 2.895969 3.946432 4.763470 17 H 2.109882 4.246455 4.583819 5.477134 5.614064 18 H 2.138298 2.895491 3.379509 4.565247 4.763019 19 H 1.074391 3.327058 4.198782 4.761655 4.266096 20 H 2.988345 1.063222 2.151816 3.331175 3.309339 21 H 4.060506 2.151817 1.063223 2.241274 3.309343 22 O 5.000427 3.441768 2.438119 1.187693 2.272252 23 O 3.501559 2.438113 3.441767 3.413418 2.272254 11 12 13 14 15 11 C 0.000000 12 H 2.993801 0.000000 13 H 3.821480 2.470803 0.000000 14 H 4.761642 4.257306 2.409381 0.000000 15 H 5.477194 4.668080 4.024679 2.536920 0.000000 16 H 4.565707 4.782054 4.142907 2.509231 1.730761 17 H 4.982898 4.024818 4.668392 4.210097 2.263970 18 H 3.945987 4.142815 4.781830 4.219652 2.867458 19 H 3.359866 2.409375 4.257302 4.986046 4.209866 20 H 2.241267 4.155780 4.882746 4.818576 4.661998 21 H 3.331177 4.882782 4.155517 3.155317 3.963902 22 O 3.413418 4.574304 3.137194 3.346901 5.432014 23 O 1.187693 3.137558 4.574366 5.793493 6.297623 16 17 18 19 20 16 H 0.000000 17 H 2.867255 0.000000 18 H 2.308428 1.730754 0.000000 19 H 4.219873 2.536812 2.509323 0.000000 20 H 3.446315 3.963653 2.394673 3.155603 0.000000 21 H 2.395100 4.661812 3.445872 4.818659 2.659853 22 O 4.488179 6.297604 5.522025 5.793463 4.463640 23 O 5.522461 5.431901 4.487789 3.347053 2.827501 21 22 23 21 H 0.000000 22 O 2.827512 0.000000 23 O 4.463640 4.484944 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): 1.1708920 0.8085507 0.6322244 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 802.0686821333 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\Files\endo_IRC.chk" B after Tr= -0.000192 0.000000 0.000017 Rot= 1.000000 0.000000 0.000044 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) = -605.639648346 A.U. after 11 cycles NFock= 11 Conv=0.79D-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= 1.21D-01 7.04D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.63D-08 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-10 2.36D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-12 1.82D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.65D-15 9.19D-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 -0.001001485 -0.000094588 0.000417518 2 6 -0.001002171 0.000094082 0.000418119 3 6 -0.002773703 0.000174046 0.001930956 4 6 -0.001814716 0.000019126 0.001077108 5 6 -0.001815403 -0.000018226 0.001077994 6 6 -0.002773215 -0.000173546 0.001930065 7 6 0.003962375 -0.000011217 -0.003097703 8 6 0.003962361 0.000010423 -0.003097778 9 6 0.001393232 0.000019292 -0.000799281 10 8 0.000427185 0.000000036 -0.000085468 11 6 0.001393361 -0.000019533 -0.000799010 12 1 -0.000066268 -0.000004078 0.000023747 13 1 -0.000066406 0.000004024 0.000023875 14 1 -0.000352919 0.000003140 0.000250986 15 1 -0.000160060 0.000012542 -0.000053329 16 1 -0.000013331 -0.000025209 0.000129517 17 1 -0.000160115 -0.000012385 -0.000053035 18 1 -0.000013594 0.000025183 0.000129575 19 1 -0.000352823 -0.000003090 0.000250788 20 1 0.000422807 0.000007446 -0.000325900 21 1 0.000422799 -0.000007524 -0.000325913 22 8 0.000190963 -0.000008885 0.000488112 23 8 0.000191124 0.000008940 0.000489059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003962375 RMS 0.001152978 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 = 0.000000115 at pt 68 Maximum DWI gradient std dev = 0.003364407 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 5.23726 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920417 -0.732722 1.426485 2 6 0 -0.920302 0.733037 1.426342 3 6 0 -1.597683 1.421533 0.523244 4 6 0 -2.533393 0.782010 -0.483453 5 6 0 -2.533332 -0.781840 -0.483467 6 6 0 -1.597839 -1.421295 0.523475 7 6 0 0.563858 -0.657923 -1.368577 8 6 0 0.563900 0.657748 -1.368603 9 6 0 1.461184 1.141567 -0.280897 10 8 0 1.937828 -0.000101 0.358351 11 6 0 1.461097 -1.141762 -0.280847 12 1 0 -0.304747 -1.235433 2.146267 13 1 0 -0.304504 1.235794 2.145983 14 1 0 -1.539688 2.494173 0.504011 15 1 0 -3.536364 1.132900 -0.260644 16 1 0 -2.303867 1.153337 -1.475904 17 1 0 -3.536341 -1.132806 -0.260953 18 1 0 -2.303500 -1.153142 -1.475856 19 1 0 -1.539995 -2.493947 0.504455 20 1 0 0.050006 -1.329888 -2.012890 21 1 0 0.050091 1.329721 -2.012942 22 8 0 1.782783 2.242422 0.027442 23 8 0 1.782608 -2.242629 0.027540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465759 0.000000 3 C 2.432149 1.322293 0.000000 4 C 2.923006 2.500355 1.515909 0.000000 5 C 2.500365 2.923028 2.596875 1.563850 0.000000 6 C 1.322294 2.432153 2.842828 2.596866 1.515910 7 C 3.165602 3.456743 3.546179 3.528430 3.223564 8 C 3.456749 3.165476 2.972355 3.223686 3.528275 9 C 3.478525 2.958554 3.175169 4.015838 4.438096 10 O 3.138026 3.137994 3.814194 4.616508 4.616389 11 C 2.958700 3.478567 4.071017 4.438231 4.015727 12 H 1.072313 2.184508 3.371254 3.994041 3.476757 13 H 2.184509 1.072313 2.083288 3.476750 3.994062 14 H 3.412815 2.082291 1.074379 2.212247 3.562963 15 H 3.629067 3.138406 2.110989 1.085688 2.173005 16 H 3.727602 3.242520 2.137106 1.084217 2.186892 17 H 3.138562 3.629324 3.301213 2.173000 1.085686 18 H 3.242415 3.727420 3.335196 2.186899 1.084216 19 H 2.082290 3.412817 3.915950 3.562961 2.212243 20 H 3.623207 4.126194 4.088664 3.670591 3.051742 21 H 4.126162 3.623033 3.025860 3.051838 3.670431 22 O 4.256300 3.397328 3.513863 4.585105 5.294907 23 O 3.397530 4.256402 5.009808 5.295037 4.585016 6 7 8 9 10 6 C 0.000000 7 C 2.972462 0.000000 8 C 3.546194 1.315671 0.000000 9 C 4.070983 2.286134 1.490740 0.000000 10 O 3.814184 2.302782 2.302784 1.392563 0.000000 11 C 3.175243 1.490736 2.286134 2.283328 1.392564 12 H 2.083287 3.666350 4.085706 3.828808 3.122793 13 H 3.371256 4.085627 3.666139 3.002712 3.122678 14 H 3.915948 4.226962 3.362176 3.383912 4.282025 15 H 3.301005 4.609380 4.273816 4.997597 5.624378 16 H 3.335374 3.393528 2.912252 3.950164 4.763076 17 H 2.111005 4.273637 4.609224 5.490758 5.624329 18 H 2.137098 2.911785 3.393052 4.567982 4.762634 19 H 1.074379 3.362355 4.227044 4.779206 4.282040 20 H 3.026037 1.063353 2.151718 3.331563 3.309832 21 H 4.088664 2.151719 1.063354 2.242001 3.309835 22 O 5.009738 3.441896 2.438403 1.187594 2.272102 23 O 3.513967 2.438398 3.441896 3.413389 2.272104 11 12 13 14 15 11 C 0.000000 12 H 3.002976 0.000000 13 H 3.828789 2.471227 0.000000 14 H 4.779199 4.258174 2.409412 0.000000 15 H 5.490821 4.673925 4.030801 2.534656 0.000000 16 H 4.568435 4.777325 4.137912 2.510354 1.730989 17 H 4.997485 4.030935 4.674224 4.210317 2.265706 18 H 3.949730 4.137821 4.777103 4.219738 2.867522 19 H 3.384030 2.409407 4.258171 4.988121 4.210093 20 H 2.241995 4.175328 4.899451 4.846170 4.690175 21 H 3.331564 4.899485 4.175071 3.196623 3.996492 22 O 3.413389 4.576317 3.139790 3.365904 5.441265 23 O 1.187594 3.140143 4.576381 5.805340 6.306244 16 17 18 19 20 16 H 0.000000 17 H 2.867324 0.000000 18 H 2.306479 1.730982 0.000000 19 H 4.219953 2.534551 2.510444 0.000000 20 H 3.463449 3.996249 2.420462 3.196899 0.000000 21 H 2.420876 4.689989 3.463013 4.846246 2.659609 22 O 4.488526 6.306220 5.521545 5.805307 4.463952 23 O 5.521975 5.441153 4.488146 3.366051 2.828137 21 22 23 21 H 0.000000 22 O 2.828146 0.000000 23 O 4.463952 4.485050 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): 1.1681181 0.8027865 0.6293837 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 800.7404422252 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\Files\endo_IRC.chk" B after Tr= -0.000194 0.000000 0.000022 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) = -605.640420870 A.U. after 11 cycles NFock= 11 Conv=0.73D-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= 1.21D-01 7.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-06 2.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.62D-08 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.36D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-12 1.82D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-15 9.26D-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 -0.001011320 -0.000077575 0.000428224 2 6 -0.001011834 0.000077171 0.000428707 3 6 -0.002482857 0.000135878 0.001695692 4 6 -0.001722350 0.000016888 0.001019807 5 6 -0.001722847 -0.000016115 0.001020421 6 6 -0.002482494 -0.000135455 0.001694956 7 6 0.003659218 -0.000014886 -0.002798783 8 6 0.003659233 0.000014171 -0.002798886 9 6 0.001299019 0.000019589 -0.000735758 10 8 0.000413418 0.000000037 -0.000091582 11 6 0.001299103 -0.000019799 -0.000735502 12 1 -0.000068255 -0.000003128 0.000024926 13 1 -0.000068359 0.000003083 0.000025027 14 1 -0.000306338 0.000001398 0.000215236 15 1 -0.000150023 0.000011056 -0.000031681 16 1 -0.000030835 -0.000021492 0.000118517 17 1 -0.000150062 -0.000010933 -0.000031471 18 1 -0.000031027 0.000021488 0.000118557 19 1 -0.000306266 -0.000001356 0.000215076 20 1 0.000397763 0.000007812 -0.000297410 21 1 0.000397761 -0.000007885 -0.000297428 22 8 0.000209622 -0.000013813 0.000406266 23 8 0.000209732 0.000013866 0.000407089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659233 RMS 0.001055839 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 = 0.000000110 at pt 68 Maximum DWI gradient std dev = 0.003263956 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 5.51293 # 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 -0.925169 -0.733053 1.428566 2 6 0 -0.925057 0.733366 1.428425 3 6 0 -1.608868 1.422094 0.530757 4 6 0 -2.541300 0.782035 -0.478718 5 6 0 -2.541241 -0.781862 -0.478731 6 6 0 -1.609022 -1.421855 0.530984 7 6 0 0.580517 -0.657870 -1.381264 8 6 0 0.580559 0.657691 -1.381290 9 6 0 1.467114 1.141541 -0.284211 10 8 0 1.939319 -0.000101 0.358080 11 6 0 1.467027 -1.141737 -0.284161 12 1 0 -0.308643 -1.235614 2.147719 13 1 0 -0.308405 1.235973 2.147439 14 1 0 -1.555830 2.495039 0.515188 15 1 0 -3.545226 1.133716 -0.261712 16 1 0 -2.305775 1.152429 -1.470259 17 1 0 -3.545202 -1.133616 -0.262012 18 1 0 -2.305417 -1.152233 -1.470207 19 1 0 -1.556133 -2.494809 0.515624 20 1 0 0.071043 -1.329785 -2.029301 21 1 0 0.071128 1.329614 -2.029354 22 8 0 1.783596 2.242465 0.028781 23 8 0 1.783421 -2.242672 0.028883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466418 0.000000 3 C 2.432728 1.322026 0.000000 4 C 2.923201 2.500361 1.515964 0.000000 5 C 2.500370 2.923219 2.597270 1.563897 0.000000 6 C 1.322027 2.432732 2.843949 2.597262 1.515964 7 C 3.188713 3.478023 3.574281 3.554386 3.251971 8 C 3.478028 3.188590 3.005633 3.252092 3.554232 9 C 3.488657 2.970221 3.194456 4.029201 4.450194 10 O 3.144590 3.144560 3.826498 4.624706 4.624588 11 C 2.970363 3.488700 4.086374 4.450330 4.029092 12 H 1.072313 2.185002 3.371731 3.994226 3.476870 13 H 2.185003 1.072312 2.083148 3.476864 3.994244 14 H 3.413586 2.082155 1.074367 2.212099 3.563284 15 H 3.634083 3.143586 2.112026 1.085651 2.173596 16 H 3.723480 3.237957 2.135993 1.084351 2.186334 17 H 3.143736 3.634330 3.302957 2.173591 1.085649 18 H 3.237851 3.723298 3.334097 2.186340 1.084350 19 H 2.082154 3.413587 3.917288 3.563282 2.212096 20 H 3.647653 4.147852 4.116897 3.699787 3.086830 21 H 4.147820 3.647483 3.063512 3.086923 3.699627 22 O 4.260342 3.401938 3.526159 4.592944 5.301730 23 O 3.402135 4.260443 5.018965 5.301860 4.592857 6 7 8 9 10 6 C 0.000000 7 C 3.005736 0.000000 8 C 3.574294 1.315562 0.000000 9 C 4.086338 2.286364 1.491198 0.000000 10 O 3.826487 2.303111 2.303112 1.392430 0.000000 11 C 3.194528 1.491195 2.286364 2.283278 1.392431 12 H 2.083147 3.684850 4.102340 3.836465 3.127720 13 H 3.371732 4.102264 3.684644 3.012360 3.127611 14 H 3.917287 4.254568 3.396562 3.407225 4.297263 15 H 3.302755 4.635184 4.301413 5.012396 5.634706 16 H 3.334273 3.408194 2.929780 3.954936 4.763609 17 H 2.112041 4.301235 4.635026 5.504556 5.634655 18 H 2.135984 2.929321 3.407725 4.571649 4.763173 19 H 1.074367 3.396735 4.254645 4.796124 4.297275 20 H 3.063684 1.063478 2.151648 3.331937 3.310303 21 H 4.116894 2.151649 1.063479 2.242693 3.310305 22 O 5.018895 3.442030 2.438669 1.187501 2.271957 23 O 3.526261 2.438665 3.442030 3.413353 2.271959 11 12 13 14 15 11 C 0.000000 12 H 3.012616 0.000000 13 H 3.836449 2.471587 0.000000 14 H 4.796120 4.258921 2.409473 0.000000 15 H 5.504622 4.679162 4.036270 2.532681 0.000000 16 H 4.572097 4.772950 4.133305 2.511378 1.731234 17 H 5.012285 4.036399 4.679450 4.210555 2.267331 18 H 3.954510 4.133213 4.772730 4.219748 2.867603 19 H 3.407339 2.409468 4.258918 4.989848 4.210337 20 H 2.242688 4.195299 4.916529 4.873440 4.719174 21 H 3.331938 4.916560 4.195047 3.237268 4.030006 22 O 3.413352 4.578690 3.142962 3.384102 5.450693 23 O 1.187501 3.143305 4.578754 5.816614 6.314975 16 17 18 19 20 16 H 0.000000 17 H 2.867410 0.000000 18 H 2.304662 1.731228 0.000000 19 H 4.219958 2.532580 2.511466 0.000000 20 H 3.481836 4.029767 2.447789 3.237534 0.000000 21 H 2.448193 4.718987 3.481404 4.873511 2.659399 22 O 4.489795 6.314948 5.521863 5.816578 4.464248 23 O 5.522288 5.450582 4.489423 3.384245 2.828732 21 22 23 21 H 0.000000 22 O 2.828739 0.000000 23 O 4.464249 4.485137 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): 1.1654269 0.7969750 0.6264843 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 799.4120199377 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\Files\endo_IRC.chk" B after Tr= -0.000196 0.000000 0.000027 Rot= 1.000000 0.000000 0.000037 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) = -605.641127682 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= 1.22D-01 7.11D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-02 3.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.59D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.61D-08 2.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-10 2.36D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-12 1.83D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.52D-15 9.29D-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 -0.001007016 -0.000063511 0.000432831 2 6 -0.001007381 0.000063189 0.000433205 3 6 -0.002224075 0.000106275 0.001489298 4 6 -0.001628396 0.000014691 0.000960957 5 6 -0.001628713 -0.000014024 0.000961329 6 6 -0.002223822 -0.000105915 0.001488699 7 6 0.003375383 -0.000017270 -0.002525833 8 6 0.003375416 0.000016625 -0.002525951 9 6 0.001209172 0.000019508 -0.000676446 10 8 0.000394480 0.000000037 -0.000092117 11 6 0.001209221 -0.000019692 -0.000676204 12 1 -0.000069078 -0.000002411 0.000025669 13 1 -0.000069151 0.000002372 0.000025746 14 1 -0.000265981 0.000000491 0.000184308 15 1 -0.000140588 0.000009647 -0.000014116 16 1 -0.000044616 -0.000018145 0.000107955 17 1 -0.000140609 -0.000009555 -0.000013981 18 1 -0.000044743 0.000018161 0.000107981 19 1 -0.000265930 -0.000000455 0.000184181 20 1 0.000372963 0.000008165 -0.000270199 21 1 0.000372965 -0.000008233 -0.000270220 22 8 0.000225217 -0.000017219 0.000331093 23 8 0.000225286 0.000017269 0.000331814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375416 RMS 0.000966833 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 = 0.000000103 at pt 68 Maximum DWI gradient std dev = 0.003213325 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 5.78860 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930314 -0.733353 1.430839 2 6 0 -0.930203 0.733665 1.430700 3 6 0 -1.619820 1.422578 0.537970 4 6 0 -2.549465 0.782063 -0.473857 5 6 0 -2.549407 -0.781887 -0.473868 6 6 0 -1.619974 -1.422337 0.538195 7 6 0 0.597301 -0.657831 -1.393774 8 6 0 0.597343 0.657649 -1.393801 9 6 0 1.473142 1.141513 -0.287537 10 8 0 1.940867 -0.000101 0.357793 11 6 0 1.473056 -1.141710 -0.287485 12 1 0 -0.312915 -1.235769 2.149345 13 1 0 -0.312681 1.236125 2.149069 14 1 0 -1.571168 2.495761 0.525651 15 1 0 -3.554188 1.134472 -0.261955 16 1 0 -2.308616 1.151590 -1.464583 17 1 0 -3.554164 -1.134366 -0.262248 18 1 0 -2.308263 -1.151392 -1.464529 19 1 0 -1.571469 -2.495528 0.526080 20 1 0 0.092494 -1.329699 -2.045695 21 1 0 0.092579 1.329524 -2.045749 22 8 0 1.784538 2.242500 0.029968 23 8 0 1.784363 -2.242707 0.030071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467018 0.000000 3 C 2.433243 1.321794 0.000000 4 C 2.923354 2.500337 1.516012 0.000000 5 C 2.500345 2.923371 2.597617 1.563949 0.000000 6 C 1.321794 2.433247 2.844915 2.597610 1.516013 7 C 3.212125 3.499597 3.602133 3.580736 3.280760 8 C 3.499602 3.212005 3.038530 3.280880 3.580583 9 C 3.499221 2.982406 3.213546 4.042930 4.462633 10 O 3.151629 3.151600 3.838616 4.633195 4.633078 11 C 2.982546 3.499264 4.101565 4.462769 4.042823 12 H 1.072313 2.185444 3.372142 3.994369 3.476946 13 H 2.185446 1.072313 2.083031 3.476940 3.994385 14 H 3.414270 2.082050 1.074356 2.211977 3.563561 15 H 3.638548 3.148178 2.112976 1.085617 2.174148 16 H 3.719703 3.233782 2.134969 1.084480 2.185825 17 H 3.148323 3.638789 3.304542 2.174143 1.085615 18 H 3.233675 3.719521 3.333059 2.185831 1.084479 19 H 2.082049 3.414271 3.918423 3.563559 2.211974 20 H 3.672608 4.169976 4.145162 3.729632 3.122560 21 H 4.169944 3.672441 3.101060 3.122651 3.729471 22 O 4.264806 3.407118 3.538360 4.601119 5.308846 23 O 3.407312 4.264906 5.027996 5.308977 4.601035 6 7 8 9 10 6 C 0.000000 7 C 3.038631 0.000000 8 C 3.602144 1.315480 0.000000 9 C 4.101527 2.286591 1.491633 0.000000 10 O 3.838604 2.303425 2.303427 1.392300 0.000000 11 C 3.213616 1.491630 2.286592 2.283224 1.392302 12 H 2.083030 3.703538 4.119160 3.844459 3.133060 13 H 3.372143 4.119086 3.703336 3.022443 3.132954 14 H 3.918422 4.281540 3.430071 3.429735 4.311831 15 H 3.304345 4.661354 4.329393 5.027401 5.645084 16 H 3.333234 3.423941 2.948489 3.960712 4.765034 17 H 2.112990 4.329214 4.661195 5.518521 5.645031 18 H 2.134960 2.948035 3.423475 4.576216 4.764602 19 H 1.074356 3.430237 4.281613 4.812453 4.311842 20 H 3.101227 1.063596 2.151601 3.332296 3.310750 21 H 4.145158 2.151603 1.063597 2.243348 3.310753 22 O 5.027925 3.442164 2.438914 1.187413 2.271821 23 O 3.538461 2.438911 3.442164 3.413310 2.271823 11 12 13 14 15 11 C 0.000000 12 H 3.022694 0.000000 13 H 3.844444 2.471895 0.000000 14 H 4.812451 4.259566 2.409555 0.000000 15 H 5.518590 4.683830 4.041131 2.530968 0.000000 16 H 4.576661 4.768939 4.129090 2.512301 1.731490 17 H 5.027288 4.041257 4.684111 4.210805 2.268838 18 H 3.960290 4.128997 4.768719 4.219698 2.867697 19 H 3.429845 2.409552 4.259563 4.991289 4.210591 20 H 2.243344 4.215630 4.933929 4.900380 4.748910 21 H 3.332297 4.933960 4.215383 3.277233 4.064342 22 O 3.413309 4.581422 3.146698 3.401559 5.460306 23 O 1.187413 3.147033 4.581487 5.827372 6.323824 16 17 18 19 20 16 H 0.000000 17 H 2.867506 0.000000 18 H 2.302983 1.731484 0.000000 19 H 4.219905 2.530870 2.512387 0.000000 20 H 3.501402 4.064105 2.476526 3.277492 0.000000 21 H 2.476924 4.748722 3.500972 4.900447 2.659222 22 O 4.491957 6.323793 5.522957 5.827334 4.464526 23 O 5.523380 5.460196 4.491591 3.401698 2.829278 21 22 23 21 H 0.000000 22 O 2.829285 0.000000 23 O 4.464526 4.485208 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): 1.1628176 0.7911266 0.6235298 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 798.0846324711 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\Files\endo_IRC.chk" B after Tr= -0.000200 0.000000 0.000033 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) = -605.641774461 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= 1.22D-01 7.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.12D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.60D-08 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-10 2.36D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-12 1.83D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.46D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000990452 -0.000051909 0.000431279 2 6 -0.000990685 0.000051655 0.000431553 3 6 -0.001994636 0.000083328 0.001309025 4 6 -0.001534331 0.000012609 0.000901637 5 6 -0.001534475 -0.000012030 0.000901794 6 6 -0.001994482 -0.000083021 0.001308546 7 6 0.003110037 -0.000018701 -0.002277103 8 6 0.003110080 0.000018116 -0.002277228 9 6 0.001123681 0.000019149 -0.000621179 10 8 0.000371519 0.000000036 -0.000088870 11 6 0.001123705 -0.000019312 -0.000620953 12 1 -0.000068864 -0.000001871 0.000025963 13 1 -0.000068911 0.000001838 0.000026017 14 1 -0.000231279 0.000000088 0.000157794 15 1 -0.000131650 0.000008342 -0.000000197 16 1 -0.000055054 -0.000015187 0.000098009 17 1 -0.000131653 -0.000008277 -0.000000131 18 1 -0.000055121 0.000015223 0.000098025 19 1 -0.000231248 -0.000000056 0.000157696 20 1 0.000348665 0.000008497 -0.000244499 21 1 0.000348670 -0.000008561 -0.000244521 22 8 0.000238225 -0.000019533 0.000263352 23 8 0.000238262 0.000019579 0.000263991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110080 RMS 0.000885273 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 = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.003224515 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 = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 6.06428 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935819 -0.733628 1.433288 2 6 0 -0.935709 0.733938 1.433151 3 6 0 -1.630558 1.422996 0.544904 4 6 0 -2.557867 0.782092 -0.468884 5 6 0 -2.557811 -0.781913 -0.468895 6 6 0 -1.630711 -1.422753 0.545126 7 6 0 0.614188 -0.657803 -1.406095 8 6 0 0.614230 0.657618 -1.406122 9 6 0 1.479261 1.141483 -0.290870 10 8 0 1.942456 -0.000101 0.357504 11 6 0 1.479174 -1.141681 -0.290817 12 1 0 -0.317532 -1.235903 2.151131 13 1 0 -0.317301 1.236257 2.150858 14 1 0 -1.585767 2.496365 0.535447 15 1 0 -3.563252 1.135166 -0.261429 16 1 0 -2.312337 1.150820 -1.458894 17 1 0 -3.563226 -1.135057 -0.261721 18 1 0 -2.311986 -1.150619 -1.458839 19 1 0 -1.586067 -2.496130 0.535871 20 1 0 0.114301 -1.329628 -2.062019 21 1 0 0.114387 1.329449 -2.062074 22 8 0 1.785616 2.242529 0.030993 23 8 0 1.785442 -2.242735 0.031099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467566 0.000000 3 C 2.433705 1.321590 0.000000 4 C 2.923475 2.500291 1.516056 0.000000 5 C 2.500298 2.923490 2.597924 1.564005 0.000000 6 C 1.321591 2.433708 2.845750 2.597918 1.516057 7 C 3.235795 3.521425 3.629739 3.607436 3.309882 8 C 3.521430 3.235677 3.071056 3.310002 3.607282 9 C 3.510182 2.995066 3.232452 4.057001 4.475388 10 O 3.159089 3.159060 3.850553 4.641945 4.641828 11 C 2.995203 3.510224 4.116605 4.475524 4.056894 12 H 1.072313 2.185843 3.372499 3.994482 3.476994 13 H 2.185844 1.072313 2.082932 3.476989 3.994496 14 H 3.414880 2.081970 1.074344 2.211875 3.563801 15 H 3.642507 3.152232 2.113841 1.085586 2.174660 16 H 3.716270 3.229987 2.134035 1.084603 2.185363 17 H 3.152375 3.642743 3.305977 2.174655 1.085584 18 H 3.229879 3.716087 3.332090 2.185370 1.084603 19 H 2.081969 3.414881 3.919389 3.563800 2.211872 20 H 3.697991 4.192497 4.173430 3.760043 3.158831 21 H 4.192466 3.697828 3.138458 3.158923 3.759881 22 O 4.269678 3.412844 3.550491 4.609621 5.316248 23 O 3.413034 4.269777 5.036928 5.316380 4.609538 6 7 8 9 10 6 C 0.000000 7 C 3.071153 0.000000 8 C 3.629749 1.315421 0.000000 9 C 4.116567 2.286812 1.492043 0.000000 10 O 3.850541 2.303725 2.303726 1.392175 0.000000 11 C 3.232521 1.492040 2.286813 2.283165 1.392176 12 H 2.082931 3.722386 4.136140 3.852765 3.138766 13 H 3.372500 4.136066 3.722188 3.032928 3.138662 14 H 3.919388 4.307919 3.462755 3.451508 4.325779 15 H 3.305782 4.687856 4.357720 5.042603 5.655504 16 H 3.332265 3.440705 2.968304 3.967440 4.767304 17 H 2.113855 4.357539 4.687694 5.532645 5.655449 18 H 2.134026 2.967852 3.440239 4.581642 4.766872 19 H 1.074344 3.462917 4.307989 4.828247 4.325789 20 H 3.138621 1.063707 2.151575 3.332638 3.311175 21 H 4.173425 2.151576 1.063707 2.243964 3.311177 22 O 5.036856 3.442295 2.439137 1.187329 2.271694 23 O 3.550591 2.439134 3.442295 3.413261 2.271696 11 12 13 14 15 11 C 0.000000 12 H 3.033174 0.000000 13 H 3.852751 2.472159 0.000000 14 H 4.828246 4.260126 2.409654 0.000000 15 H 5.532717 4.687975 4.045435 2.529490 0.000000 16 H 4.582088 4.765288 4.125261 2.513124 1.731749 17 H 5.042489 4.045559 4.688251 4.211062 2.270223 18 H 3.967021 4.125167 4.765066 4.219605 2.867799 19 H 3.451615 2.409651 4.260124 4.992495 4.210850 20 H 2.243961 4.236259 4.951603 4.926996 4.779302 21 H 3.332639 4.951634 4.236016 3.316524 4.099401 22 O 3.413260 4.584507 3.150979 3.418353 5.470114 23 O 1.187329 3.151309 4.584571 5.837679 6.332797 16 17 18 19 20 16 H 0.000000 17 H 2.867609 0.000000 18 H 2.301440 1.731743 0.000000 19 H 4.219810 2.529393 2.513210 0.000000 20 H 3.522067 4.099163 2.506539 3.316777 0.000000 21 H 2.506935 4.779111 3.521636 4.927059 2.659077 22 O 4.494976 6.332763 5.524799 5.837640 4.464784 23 O 5.525223 5.470004 4.494613 3.418490 2.829774 21 22 23 21 H 0.000000 22 O 2.829780 0.000000 23 O 4.464784 4.485264 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): 1.1602902 0.7852511 0.6205238 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 796.7595325151 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\Files\endo_IRC.chk" B after Tr= -0.000205 0.000000 0.000039 Rot= 1.000000 0.000000 0.000031 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) = -605.642366355 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= 1.22D-01 7.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-02 2.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.63D-06 2.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.60D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.77D-10 2.37D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.83D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.41D-15 9.41D-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 -0.000963611 -0.000042367 0.000423857 2 6 -0.000963728 0.000042167 0.000424039 3 6 -0.001791609 0.000065520 0.001152022 4 6 -0.001441367 0.000010696 0.000842772 5 6 -0.001441346 -0.000010191 0.000842734 6 6 -0.001791545 -0.000065256 0.001151651 7 6 0.002862294 -0.000019434 -0.002050776 8 6 0.002862340 0.000018902 -0.002050901 9 6 0.001042525 0.000018589 -0.000569745 10 8 0.000345761 0.000000036 -0.000083270 11 6 0.001042533 -0.000018736 -0.000569534 12 1 -0.000067750 -0.000001463 0.000025810 13 1 -0.000067773 0.000001434 0.000025844 14 1 -0.000201597 -0.000000037 0.000135224 15 1 -0.000123139 0.000007156 0.000010546 16 1 -0.000062569 -0.000012619 0.000088786 17 1 -0.000123124 -0.000007116 0.000010549 18 1 -0.000062579 0.000012674 0.000088792 19 1 -0.000201583 0.000000065 0.000135151 20 1 0.000325061 0.000008799 -0.000220433 21 1 0.000325066 -0.000008859 -0.000220453 22 8 0.000248864 -0.000021053 0.000203383 23 8 0.000248877 0.000021093 0.000203953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862340 RMS 0.000810485 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 = 0.000000090 at pt 68 Maximum DWI gradient std dev = 0.003300836 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 = 0.27568 NET REACTION COORDINATE UP TO THIS POINT = 6.33995 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941647 -0.733878 1.435895 2 6 0 -0.941538 0.734187 1.435758 3 6 0 -1.641105 1.423360 0.551578 4 6 0 -2.566490 0.782122 -0.463817 5 6 0 -2.566432 -0.781940 -0.463828 6 6 0 -1.641258 -1.423115 0.551798 7 6 0 0.631160 -0.657784 -1.418219 8 6 0 0.631203 0.657596 -1.418247 9 6 0 1.485462 1.141451 -0.294206 10 8 0 1.944070 -0.000101 0.357220 11 6 0 1.485375 -1.141650 -0.294152 12 1 0 -0.322464 -1.236019 2.153059 13 1 0 -0.322233 1.236371 2.152788 14 1 0 -1.599703 2.496873 0.544633 15 1 0 -3.572416 1.135800 -0.260200 16 1 0 -2.316879 1.150118 -1.453206 17 1 0 -3.572389 -1.135688 -0.260494 18 1 0 -2.316526 -1.149912 -1.453152 19 1 0 -1.600002 -2.496635 0.545053 20 1 0 0.136413 -1.329572 -2.078231 21 1 0 0.136499 1.329389 -2.078287 22 8 0 1.786837 2.242551 0.031853 23 8 0 1.786662 -2.242758 0.031962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468065 0.000000 3 C 2.434118 1.321411 0.000000 4 C 2.923572 2.500230 1.516097 0.000000 5 C 2.500237 2.923586 2.598197 1.564062 0.000000 6 C 1.321412 2.434121 2.846475 2.598192 1.516097 7 C 3.259675 3.543466 3.657109 3.634443 3.339293 8 C 3.543471 3.259559 3.103222 3.339414 3.634288 9 C 3.521501 3.008150 3.251191 4.071387 4.488435 10 O 3.166912 3.166884 3.862317 4.650927 4.650809 11 C 3.008285 3.521542 4.131514 4.488574 4.071280 12 H 1.072314 2.186203 3.372810 3.994570 3.477022 13 H 2.186204 1.072314 2.082849 3.477017 3.994582 14 H 3.415426 2.081909 1.074334 2.211791 3.564011 15 H 3.646009 3.155803 2.114625 1.085558 2.175131 16 H 3.713167 3.226558 2.133188 1.084721 2.184947 17 H 3.155945 3.646243 3.307272 2.175126 1.085556 18 H 3.226448 3.712980 3.331196 2.184954 1.084720 19 H 2.081909 3.415428 3.920216 3.564010 2.211788 20 H 3.723727 4.215353 4.201678 3.790945 3.195555 21 H 4.215323 3.723566 3.175673 3.195648 3.790782 22 O 4.274938 3.419085 3.562580 4.618441 5.323927 23 O 3.419272 4.275034 5.045791 5.324061 4.618358 6 7 8 9 10 6 C 0.000000 7 C 3.103318 0.000000 8 C 3.657118 1.315380 0.000000 9 C 4.131476 2.287025 1.492428 0.000000 10 O 3.862306 2.304011 2.304012 1.392055 0.000000 11 C 3.251259 1.492426 2.287025 2.283101 1.392056 12 H 2.082849 3.741361 4.153250 3.861355 3.144790 13 H 3.372812 4.153176 3.741164 3.043772 3.144687 14 H 3.920215 4.333751 3.494679 3.472616 4.339162 15 H 3.307077 4.714659 4.386362 5.057995 5.665960 16 H 3.331371 3.458420 2.989144 3.975066 4.770360 17 H 2.114640 4.386177 4.714493 5.546923 5.665903 18 H 2.133179 2.988689 3.457949 4.587876 4.769926 19 H 1.074334 3.494838 4.333820 4.843564 4.339172 20 H 3.175833 1.063809 2.151565 3.332961 3.311577 21 H 4.201672 2.151566 1.063810 2.244542 3.311579 22 O 5.045720 3.442418 2.439337 1.187250 2.271579 23 O 3.562679 2.439334 3.442418 3.413206 2.271581 11 12 13 14 15 11 C 0.000000 12 H 3.044015 0.000000 13 H 3.861339 2.472389 0.000000 14 H 4.843564 4.260617 2.409763 0.000000 15 H 5.546998 4.691645 4.049237 2.528216 0.000000 16 H 4.588326 4.761984 4.121801 2.513852 1.732006 17 H 5.057880 4.049360 4.691919 4.211321 2.271488 18 H 3.974645 4.121705 4.761759 4.219481 2.867904 19 H 3.472722 2.409760 4.260615 4.993508 4.211108 20 H 2.244538 4.257127 4.969500 4.953301 4.810271 21 H 3.332962 4.969533 4.256887 3.355165 4.135090 22 O 3.413206 4.587931 3.155779 3.434571 5.480127 23 O 1.187250 3.156104 4.587992 5.847598 6.341903 16 17 18 19 20 16 H 0.000000 17 H 2.867714 0.000000 18 H 2.300030 1.732001 0.000000 19 H 4.219687 2.528120 2.513939 0.000000 20 H 3.543749 4.134848 2.537698 3.355412 0.000000 21 H 2.538095 4.810076 3.543312 4.953363 2.658961 22 O 4.498810 6.341867 5.527353 5.847558 4.465022 23 O 5.527782 5.480015 4.498447 3.434707 2.830220 21 22 23 21 H 0.000000 22 O 2.830225 0.000000 23 O 4.465022 4.485309 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): 1.1578456 0.7793575 0.6174699 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 795.4379431736 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\Files\endo_IRC.chk" B after Tr= -0.000210 0.000000 0.000045 Rot= 1.000000 0.000000 0.000029 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) = -605.642907995 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= 1.22D-01 7.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-02 2.95D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.66D-06 2.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.59D-08 2.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-10 2.37D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.84D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-15 9.47D-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 -0.000928467 -0.000034541 0.000411131 2 6 -0.000928478 0.000034383 0.000411227 3 6 -0.001611986 0.000051659 0.001015440 4 6 -0.001350460 0.000008986 0.000785116 5 6 -0.001350277 -0.000008540 0.000784899 6 6 -0.001612006 -0.000051429 0.001015167 7 6 0.002631211 -0.000019663 -0.001845012 8 6 0.002631255 0.000019175 -0.001845132 9 6 0.000965657 0.000017893 -0.000521905 10 8 0.000318419 0.000000034 -0.000076425 11 6 0.000965655 -0.000018026 -0.000521709 12 1 -0.000065871 -0.000001152 0.000025231 13 1 -0.000065873 0.000001127 0.000025246 14 1 -0.000176279 -0.000000028 0.000116100 15 1 -0.000115012 0.000006095 0.000018593 16 1 -0.000067597 -0.000010423 0.000080327 17 1 -0.000114980 -0.000006079 0.000018537 18 1 -0.000067552 0.000010495 0.000080325 19 1 -0.000176282 0.000000054 0.000116050 20 1 0.000302281 0.000009064 -0.000198041 21 1 0.000302287 -0.000009120 -0.000198060 22 8 0.000257178 -0.000021978 0.000151191 23 8 0.000257176 0.000022012 0.000151706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631255 RMS 0.000741823 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 = 0.000000083 at pt 68 Maximum DWI gradient std dev = 0.003438333 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 = 0.27568 NET REACTION COORDINATE UP TO THIS POINT = 6.61563 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947763 -0.734107 1.438636 2 6 0 -0.947653 0.734415 1.438499 3 6 0 -1.651484 1.423677 0.558015 4 6 0 -2.575317 0.782152 -0.458667 5 6 0 -2.575258 -0.781967 -0.458680 6 6 0 -1.651637 -1.423431 0.558234 7 6 0 0.648202 -0.657772 -1.430140 8 6 0 0.648245 0.657581 -1.430169 9 6 0 1.491737 1.141417 -0.297541 10 8 0 1.945696 -0.000100 0.356951 11 6 0 1.491650 -1.141616 -0.297485 12 1 0 -0.327672 -1.236120 2.155107 13 1 0 -0.327441 1.236470 2.154836 14 1 0 -1.613052 2.497303 0.553267 15 1 0 -3.581684 1.136375 -0.258331 16 1 0 -2.322180 1.149480 -1.447530 17 1 0 -3.581654 -1.136263 -0.258631 18 1 0 -2.321821 -1.149268 -1.447477 19 1 0 -1.613352 -2.497063 0.553683 20 1 0 0.158782 -1.329529 -2.094295 21 1 0 0.158869 1.329341 -2.094353 22 8 0 1.788205 2.242568 0.032548 23 8 0 1.788031 -2.242774 0.032659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468523 0.000000 3 C 2.434491 1.321254 0.000000 4 C 2.923650 2.500161 1.516134 0.000000 5 C 2.500167 2.923663 2.598441 1.564120 0.000000 6 C 1.321254 2.434494 2.847107 2.598436 1.516135 7 C 3.283718 3.565673 3.684256 3.661723 3.368953 8 C 3.565680 3.283603 3.135048 3.369077 3.661565 9 C 3.533137 3.021606 3.269783 4.086068 4.501757 10 O 3.175045 3.175016 3.873921 4.660119 4.659999 11 C 3.021740 3.533176 4.146311 4.501898 4.085960 12 H 1.072316 2.186530 3.373085 3.994639 3.477036 13 H 2.186531 1.072315 2.082780 3.477031 3.994651 14 H 3.415918 2.081865 1.074324 2.211720 3.564195 15 H 3.649101 3.158943 2.115334 1.085533 2.175562 16 H 3.710374 3.223471 2.132423 1.084831 2.184574 17 H 3.159086 3.649336 3.308438 2.175557 1.085531 18 H 3.223358 3.710183 3.330375 2.184580 1.084831 19 H 2.081865 3.415919 3.920927 3.564194 2.211717 20 H 3.749742 4.238478 4.229888 3.822273 3.232651 21 H 4.238451 3.749583 3.212683 3.232747 3.822106 22 O 4.280561 3.425805 3.574655 4.627573 5.331878 23 O 3.425991 4.280655 5.054614 5.332015 4.627489 6 7 8 9 10 6 C 0.000000 7 C 3.135143 0.000000 8 C 3.684265 1.315353 0.000000 9 C 4.146274 2.287228 1.492790 0.000000 10 O 3.873911 2.304282 2.304283 1.391941 0.000000 11 C 3.269851 1.492788 2.287229 2.283033 1.391942 12 H 2.082780 3.760427 4.170458 3.870195 3.151081 13 H 3.373086 4.170382 3.760230 3.054929 3.150975 14 H 3.920926 4.359090 3.525912 3.493138 4.352039 15 H 3.308242 4.741733 4.415285 5.073574 5.676449 16 H 3.330554 3.477014 3.010928 3.983528 4.774144 17 H 2.115349 4.415095 4.741563 5.561351 5.676390 18 H 2.132413 3.010465 3.476534 4.594868 4.773703 19 H 1.074324 3.526069 4.359158 4.858465 4.352050 20 H 3.212840 1.063904 2.151567 3.333267 3.311955 21 H 4.229882 2.151568 1.063904 2.245080 3.311957 22 O 5.054543 3.442533 2.439515 1.187176 2.271476 23 O 3.574754 2.439513 3.442533 3.413147 2.271477 11 12 13 14 15 11 C 0.000000 12 H 3.055171 0.000000 13 H 3.870176 2.472591 0.000000 14 H 4.858465 4.261049 2.409879 0.000000 15 H 5.561429 4.694892 4.052591 2.527119 0.000000 16 H 4.595326 4.759007 4.118688 2.514494 1.732258 17 H 5.073455 4.052715 4.695167 4.211576 2.272638 18 H 3.983101 4.118589 4.758777 4.219337 2.868011 19 H 3.493245 2.409876 4.261047 4.994365 4.211361 20 H 2.245078 4.278174 4.987572 4.979319 4.841748 21 H 3.333267 4.987607 4.277935 3.393188 4.171324 22 O 3.413146 4.591674 3.161059 3.450302 5.490354 23 O 1.187176 3.161382 4.591731 5.857194 6.351154 16 17 18 19 20 16 H 0.000000 17 H 2.867818 0.000000 18 H 2.298748 1.732253 0.000000 19 H 4.219546 2.527023 2.514581 0.000000 20 H 3.566365 4.171076 2.569875 3.393432 0.000000 21 H 2.570278 4.841548 3.565919 4.979380 2.658870 22 O 4.503414 6.351116 5.530582 5.857155 4.465239 23 O 5.531020 5.490239 4.503047 3.450439 2.830618 21 22 23 21 H 0.000000 22 O 2.830623 0.000000 23 O 4.465239 4.485342 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): 1.1554848 0.7734538 0.6143712 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 794.1210089880 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\Files\endo_IRC.chk" B after Tr= -0.000215 0.000000 0.000051 Rot= 1.000000 0.000000 0.000026 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) = -605.643403534 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