Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4456. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,recalc=1,calcfc) rhf/3-21g geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.29808 -0.69764 -0.65486 H 2.85274 -1.22347 -1.40819 C 2.29744 0.69994 -0.65424 H 2.85166 1.22699 -1.40705 C 1.37328 -1.36243 0.10655 H 1.24415 -2.42245 -0.00797 C 0.94183 -0.77988 1.44118 C 0.94093 0.77896 1.4418 C 1.37191 1.36318 0.10768 H 1.24174 2.42319 -0.00582 H -0.00992 -1.179 1.75593 H 1.6706 -1.1244 2.16708 H -0.01133 1.17671 1.75673 H 1.66919 1.12368 2.16812 O -1.96736 -0.00061 0.39258 C -0.38575 -0.68638 -1.14249 C -0.38618 0.68673 -1.14217 H -0.07583 -1.32005 -1.93813 H -0.07644 1.32096 -1.93745 C -1.43744 -1.14484 -0.20524 O -1.81605 -2.23964 0.07214 C -1.43836 1.14417 -0.20498 O -1.81798 2.23861 0.07245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298083 -0.697638 -0.654858 2 1 0 2.852741 -1.223471 -1.408186 3 6 0 2.297442 0.699943 -0.654241 4 1 0 2.851655 1.226986 -1.407052 5 6 0 1.373284 -1.362428 0.106554 6 1 0 1.244151 -2.422446 -0.007972 7 6 0 0.941832 -0.779877 1.441181 8 6 0 0.940933 0.778955 1.441801 9 6 0 1.371908 1.363184 0.107682 10 1 0 1.241742 2.423186 -0.005823 11 1 0 -0.009917 -1.179003 1.755930 12 1 0 1.670602 -1.124397 2.167084 13 1 0 -0.011326 1.176710 1.756727 14 1 0 1.669186 1.123682 2.168123 15 8 0 -1.967362 -0.000606 0.392580 16 6 0 -0.385746 -0.686383 -1.142491 17 6 0 -0.386177 0.686733 -1.142172 18 1 0 -0.075825 -1.320054 -1.938127 19 1 0 -0.076442 1.320955 -1.937445 20 6 0 -1.437438 -1.144839 -0.205235 21 8 0 -1.816053 -2.239642 0.072137 22 6 0 -1.438358 1.144173 -0.204981 23 8 0 -1.817979 2.238611 0.072445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397581 2.139232 0.000000 4 H 2.139256 2.450458 1.073150 0.000000 5 C 1.370017 2.121919 2.384586 3.343897 0.000000 6 H 2.122309 2.446569 3.358035 4.226091 1.073978 7 C 2.497911 3.459370 2.901437 3.973330 1.518797 8 C 2.901407 3.973304 2.497949 3.459415 2.560338 9 C 2.384587 3.343876 1.370047 2.121938 2.725613 10 H 3.358072 4.226115 2.122384 2.446662 3.789565 11 H 3.372013 4.267132 3.829265 4.897125 2.160401 12 H 2.922193 3.766938 3.417751 4.438281 2.095433 13 H 3.829137 4.896981 3.372015 4.267164 3.329780 14 H 3.417885 4.438459 2.922328 3.767065 3.243203 15 O 4.447134 5.288814 4.446927 5.288533 3.618879 16 C 2.727792 3.293456 3.059377 3.769846 2.260827 17 C 3.059283 3.769646 2.727648 3.293264 2.975581 18 H 2.769408 2.977695 3.370630 3.916579 2.506478 19 H 3.370180 3.915908 2.769042 2.977230 3.671537 20 C 3.788966 4.456334 4.189768 5.046408 2.836321 21 O 4.453360 5.002159 5.107801 5.999417 3.307954 22 C 4.189946 5.046481 3.788849 4.456012 3.779608 23 O 5.108081 5.999492 4.453343 5.001778 4.811736 6 7 8 9 10 6 H 0.000000 7 C 2.211216 0.000000 8 C 3.527428 1.558832 0.000000 9 C 3.789550 2.560448 1.518860 0.000000 10 H 4.845633 3.527517 2.211243 1.073979 0.000000 11 H 2.496034 1.078979 2.199180 3.329996 4.200737 12 H 2.568591 1.084774 2.163608 3.243210 4.182199 13 H 4.200513 2.199162 1.078974 2.160430 2.496090 14 H 4.182232 2.163568 1.084773 2.095508 2.568552 15 O 4.042223 3.189081 3.188536 3.618261 4.041267 16 C 2.637729 2.906298 3.253592 2.975400 3.689194 17 C 3.689359 3.253962 2.906311 2.260660 2.637552 18 H 2.585170 3.570314 4.106525 3.671652 4.413800 19 H 4.413602 4.106762 3.570451 2.506401 2.585283 20 C 2.976930 2.916301 3.474242 3.778958 4.466383 21 O 3.066706 3.407510 4.311482 4.810895 5.576572 22 C 4.467151 3.475215 2.916556 2.836075 2.976319 23 O 5.577505 4.312918 3.408420 3.308020 3.066282 11 12 13 14 15 11 H 0.000000 12 H 1.730946 0.000000 13 H 2.355714 2.879647 0.000000 14 H 2.879522 2.248080 1.730947 0.000000 15 O 2.660627 4.200780 2.659520 4.200126 0.000000 16 C 2.963911 3.920932 3.466521 4.296422 2.308299 17 C 3.467209 4.296709 2.963816 3.920905 2.308256 18 H 3.697336 4.465540 4.459814 5.087062 3.278879 19 H 4.460407 5.087147 3.697560 4.465627 3.278890 20 C 2.425933 3.910016 3.357481 4.519970 1.395518 21 O 2.687423 4.217741 4.215014 5.277499 2.266905 22 C 3.358982 4.520922 2.426062 3.910099 1.395508 23 O 4.217024 5.278971 2.688575 4.218442 2.266913 16 17 18 19 20 16 C 0.000000 17 C 1.373116 0.000000 18 H 1.063309 2.181068 0.000000 19 H 2.181061 1.063312 2.641009 0.000000 20 C 1.481448 2.310337 2.210793 3.306509 0.000000 21 O 2.435921 3.476027 2.813396 4.443255 1.191167 22 C 2.310379 1.481440 3.306464 2.210769 2.289012 23 O 3.476054 2.435914 4.443152 2.813308 3.416087 21 22 23 21 O 0.000000 22 C 3.416087 0.000000 23 O 4.478253 1.191164 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2022640 0.9008779 0.6865812 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2857845083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591241 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.31D-02 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-03 1.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.31D-05 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-06 1.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-09 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-11 1.12D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-13 7.00D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-15 4.17D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79470 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60935 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07854 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29433 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35386 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43183 1.50879 1.54291 Alpha virt. eigenvalues -- 1.60817 1.64329 1.70219 1.76961 1.77249 Alpha virt. eigenvalues -- 1.82422 1.88870 1.90565 1.93181 1.93627 Alpha virt. eigenvalues -- 1.96266 1.96586 2.00681 2.02862 2.09143 Alpha virt. eigenvalues -- 2.14249 2.16491 2.32316 2.43096 2.51574 Alpha virt. eigenvalues -- 2.63998 3.29733 3.57298 3.74202 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267134 0.404825 0.421967 -0.034947 0.441555 -0.036381 2 H 0.404825 0.422452 -0.034950 -0.001636 -0.036913 -0.002021 3 C 0.421967 -0.034950 5.267125 0.404823 -0.103384 0.003161 4 H -0.034947 -0.001636 0.404823 0.422450 0.002528 -0.000032 5 C 0.441555 -0.036913 -0.103384 0.002528 5.466157 0.397131 6 H -0.036381 -0.002021 0.003161 -0.000032 0.397131 0.415109 7 C -0.105608 0.001921 0.009932 -0.000001 0.263956 -0.033033 8 C 0.009932 -0.000001 -0.105604 0.001921 -0.063642 0.002203 9 C -0.103387 0.002528 0.441549 -0.036913 -0.041933 0.000028 10 H 0.003161 -0.000032 -0.036368 -0.002021 0.000028 0.000001 11 H 0.003845 -0.000026 -0.000265 0.000001 -0.042824 -0.000602 12 H -0.001972 -0.000026 0.000167 -0.000006 -0.053592 -0.000869 13 H -0.000265 0.000001 0.003844 -0.000026 0.002905 -0.000038 14 H 0.000166 -0.000006 -0.001969 -0.000026 0.003719 -0.000021 15 O -0.000014 0.000000 -0.000014 0.000000 -0.000440 0.000022 16 C -0.026781 0.000893 -0.030588 -0.000005 0.046079 -0.009905 17 C -0.030591 -0.000005 -0.026793 0.000892 -0.019619 0.000445 18 H -0.005091 0.000138 -0.000015 0.000000 -0.009590 0.000216 19 H -0.000014 0.000000 -0.005094 0.000138 0.000603 -0.000007 20 C 0.000027 -0.000020 0.000285 0.000002 -0.005672 0.000760 21 O 0.000031 0.000000 0.000002 0.000000 -0.000236 0.001404 22 C 0.000285 0.000002 0.000025 -0.000020 0.001196 -0.000021 23 O 0.000002 0.000000 0.000031 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.105608 0.009932 -0.103387 0.003161 0.003845 -0.001972 2 H 0.001921 -0.000001 0.002528 -0.000032 -0.000026 -0.000026 3 C 0.009932 -0.105604 0.441549 -0.036368 -0.000265 0.000167 4 H -0.000001 0.001921 -0.036913 -0.002021 0.000001 -0.000006 5 C 0.263956 -0.063642 -0.041933 0.000028 -0.042824 -0.053592 6 H -0.033033 0.002203 0.000028 0.000001 -0.000602 -0.000869 7 C 5.494919 0.219285 -0.063620 0.002203 0.380054 0.396851 8 C 0.219285 5.494844 0.263983 -0.033032 -0.032872 -0.043395 9 C -0.063620 0.263983 5.466231 0.397116 0.002906 0.003717 10 H 0.002203 -0.033032 0.397116 0.415098 -0.000038 -0.000021 11 H 0.380054 -0.032872 0.002906 -0.000038 0.457506 -0.025165 12 H 0.396851 -0.043395 0.003717 -0.000021 -0.025165 0.472121 13 H -0.032878 0.380068 -0.042827 -0.000601 -0.004041 0.001859 14 H -0.043401 0.396831 -0.053576 -0.000870 0.001858 -0.006037 15 O 0.000843 0.000844 -0.000443 0.000022 0.000579 0.000026 16 C -0.015575 -0.002609 -0.019638 0.000446 -0.004775 0.001202 17 C -0.002602 -0.015585 0.046079 -0.009916 0.000570 -0.000019 18 H 0.000205 0.000012 0.000603 -0.000007 0.000034 0.000001 19 H 0.000012 0.000206 -0.009597 0.000216 -0.000008 0.000001 20 C -0.018077 0.002128 0.001198 -0.000021 0.002838 0.000034 21 O -0.002750 0.000035 0.000001 0.000000 0.003019 -0.000020 22 C 0.002129 -0.018046 -0.005689 0.000762 -0.000184 0.000004 23 O 0.000035 -0.002739 -0.000238 0.001408 -0.000009 0.000000 13 14 15 16 17 18 1 C -0.000265 0.000166 -0.000014 -0.026781 -0.030591 -0.005091 2 H 0.000001 -0.000006 0.000000 0.000893 -0.000005 0.000138 3 C 0.003844 -0.001969 -0.000014 -0.030588 -0.026793 -0.000015 4 H -0.000026 -0.000026 0.000000 -0.000005 0.000892 0.000000 5 C 0.002905 0.003719 -0.000440 0.046079 -0.019619 -0.009590 6 H -0.000038 -0.000021 0.000022 -0.009905 0.000445 0.000216 7 C -0.032878 -0.043401 0.000843 -0.015575 -0.002602 0.000205 8 C 0.380068 0.396831 0.000844 -0.002609 -0.015585 0.000012 9 C -0.042827 -0.053576 -0.000443 -0.019638 0.046079 0.000603 10 H -0.000601 -0.000870 0.000022 0.000446 -0.009916 -0.000007 11 H -0.004041 0.001858 0.000579 -0.004775 0.000570 0.000034 12 H 0.001859 -0.006037 0.000026 0.001202 -0.000019 0.000001 13 H 0.457517 -0.025161 0.000596 0.000573 -0.004774 -0.000008 14 H -0.025161 0.472130 0.000026 -0.000019 0.001202 0.000001 15 O 0.000596 0.000026 8.640018 -0.104366 -0.104344 0.001394 16 C 0.000573 -0.000019 -0.104366 5.966664 0.187442 0.395173 17 C -0.004774 0.001202 -0.104344 0.187442 5.966757 -0.024582 18 H -0.000008 0.000001 0.001394 0.395173 -0.024582 0.378443 19 H 0.000034 0.000001 0.001395 -0.024578 0.395166 -0.000122 20 C -0.000185 0.000004 0.185114 0.145250 -0.075646 -0.025842 21 O -0.000009 0.000000 -0.045014 -0.082094 0.003662 -0.000912 22 C 0.002822 0.000034 0.185061 -0.075607 0.145208 0.002257 23 O 0.002995 -0.000020 -0.045013 0.003663 -0.082098 -0.000003 19 20 21 22 23 1 C -0.000014 0.000027 0.000031 0.000285 0.000002 2 H 0.000000 -0.000020 0.000000 0.000002 0.000000 3 C -0.005094 0.000285 0.000002 0.000025 0.000031 4 H 0.000138 0.000002 0.000000 -0.000020 0.000000 5 C 0.000603 -0.005672 -0.000236 0.001196 0.000001 6 H -0.000007 0.000760 0.001404 -0.000021 0.000000 7 C 0.000012 -0.018077 -0.002750 0.002129 0.000035 8 C 0.000206 0.002128 0.000035 -0.018046 -0.002739 9 C -0.009597 0.001198 0.000001 -0.005689 -0.000238 10 H 0.000216 -0.000021 0.000000 0.000762 0.001408 11 H -0.000008 0.002838 0.003019 -0.000184 -0.000009 12 H 0.000001 0.000034 -0.000020 0.000004 0.000000 13 H 0.000034 -0.000185 -0.000009 0.002822 0.002995 14 H 0.000001 0.000004 0.000000 0.000034 -0.000020 15 O 0.001395 0.185114 -0.045014 0.185061 -0.045013 16 C -0.024578 0.145250 -0.082094 -0.075607 0.003663 17 C 0.395166 -0.075646 0.003662 0.145208 -0.082098 18 H -0.000122 -0.025842 -0.000912 0.002257 -0.000003 19 H 0.378453 0.002258 -0.000003 -0.025843 -0.000911 20 C 0.002258 4.406624 0.565216 -0.082162 -0.001273 21 O -0.000003 0.565216 8.142179 -0.001272 -0.000001 22 C -0.025843 -0.082162 -0.001272 4.406634 0.565267 23 O -0.000911 -0.001273 -0.000001 0.565267 8.142113 Mulliken charges: 1 1 C -0.207881 2 H 0.242876 3 C -0.207868 4 H 0.242876 5 C -0.248012 6 H 0.262449 7 C -0.454800 8 C -0.454766 9 C -0.248077 10 H 0.262466 11 H 0.257599 12 H 0.255137 13 H 0.257597 14 H 0.255134 15 O -0.716294 16 C -0.350845 17 C -0.350848 18 H 0.287693 19 H 0.287694 20 C 0.897158 21 O -0.583237 22 C 0.897156 23 O -0.583208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034995 3 C 0.035009 5 C 0.014437 7 C 0.057935 8 C 0.057966 9 C 0.014389 15 O -0.716294 16 C -0.063152 17 C -0.063154 20 C 0.897158 21 O -0.583237 22 C 0.897156 23 O -0.583208 APT charges: 1 1 C -0.695829 2 H 0.699799 3 C -0.695816 4 H 0.699788 5 C -0.545622 6 H 0.576617 7 C -0.979366 8 C -0.979082 9 C -0.545565 10 H 0.576536 11 H 0.384168 12 H 0.615300 13 H 0.384111 14 H 0.615270 15 O -0.539134 16 C -0.545055 17 C -0.544913 18 H 0.633851 19 H 0.633804 20 C -0.106969 21 O 0.232583 22 C -0.107361 23 O 0.232882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003970 3 C 0.003972 5 C 0.030996 7 C 0.020103 8 C 0.020300 9 C 0.030971 15 O -0.539134 16 C 0.088797 17 C 0.088891 20 C -0.106969 21 O 0.232583 22 C -0.107361 23 O 0.232882 Electronic spatial extent (au): = 1847.5052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5115 Y= 0.0021 Z= -2.2073 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0086 YY= -84.6382 ZZ= -70.1067 XY= 0.0009 XZ= 2.0897 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3870 ZZ= 10.1444 XY= 0.0009 XZ= 2.0897 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5704 YYY= 0.0309 ZZZ= 1.6729 XYY= 30.7255 XXY= -0.0265 XXZ= -14.3774 XZZ= 0.5397 YZZ= -0.0031 YYZ= -5.9678 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6226 YYYY= -857.6247 ZZZZ= -408.7451 XXXY= 0.0477 XXXZ= -12.8959 YYYX= -0.0171 YYYZ= -0.0055 ZZZX= -7.5784 ZZZY= 0.0065 XXYY= -375.4262 XXZZ= -245.9278 YYZZ= -186.0750 XXYZ= -0.0152 YYXZ= -0.9426 ZZXY= -0.0041 N-N= 8.242857845083D+02 E-N=-3.065692728481D+03 KE= 6.044421614142D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.853 -0.008 122.585 -7.899 0.006 70.674 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014298 0.000003905 -0.000001727 2 1 -0.000003074 -0.000002238 -0.000000381 3 6 -0.000004746 0.000016715 0.000010652 4 1 -0.000003921 -0.000001041 -0.000002097 5 6 -0.000005493 -0.000019546 -0.000008295 6 1 -0.000007881 -0.000000376 0.000002061 7 6 0.000000378 0.000011713 -0.000001023 8 6 0.000001224 0.000004780 -0.000006900 9 6 0.000012220 -0.000013188 0.000015224 10 1 -0.000003299 -0.000000684 -0.000002102 11 1 -0.000001422 -0.000002723 -0.000004718 12 1 0.000001271 0.000005542 0.000002960 13 1 -0.000005511 -0.000001160 -0.000000143 14 1 0.000000998 0.000002316 -0.000002948 15 8 0.000001079 -0.000001837 0.000007673 16 6 -0.000010894 -0.000011974 0.000004289 17 6 0.000007285 0.000018373 -0.000010009 18 1 0.000007254 0.000002175 -0.000000228 19 1 -0.000005159 -0.000006214 -0.000005041 20 6 0.000001974 -0.000001536 -0.000001479 21 8 -0.000003373 -0.000001280 -0.000001771 22 6 0.000004487 -0.000003854 0.000002784 23 8 0.000002305 0.000002131 0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019546 RMS 0.000006802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2806 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363344 -0.692533 -0.650482 2 1 0 2.926918 -1.223339 -1.393652 3 6 0 2.362708 0.694865 -0.649870 4 1 0 2.925829 1.226879 -1.392520 5 6 0 1.418694 -1.357474 0.103909 6 1 0 1.300235 -2.419410 -0.005376 7 6 0 1.004658 -0.779725 1.447419 8 6 0 1.003759 0.778827 1.448039 9 6 0 1.417323 1.358246 0.105030 10 1 0 1.297835 2.420173 -0.003228 11 1 0 0.054506 -1.178502 1.767590 12 1 0 1.739139 -1.126139 2.166493 13 1 0 0.053098 1.176230 1.768389 14 1 0 1.737723 1.125459 2.167535 15 8 0 -1.903608 -0.000594 0.397627 16 6 0 -0.307537 -0.692364 -1.123804 17 6 0 -0.307973 0.692743 -1.123477 18 1 0 -0.023642 -1.317996 -1.937230 19 1 0 -0.024240 1.318925 -1.936538 20 6 0 -1.372746 -1.145424 -0.198763 21 8 0 -1.753841 -2.239706 0.078472 22 6 0 -1.373668 1.144783 -0.198510 23 8 0 -1.755768 2.238697 0.078779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073160 0.000000 3 C 1.387398 2.133319 0.000000 4 H 2.133343 2.450219 1.073161 0.000000 5 C 1.379716 2.129652 2.381478 3.345092 0.000000 6 H 2.128019 2.450304 3.353047 4.226364 1.074097 7 C 2.500964 3.458838 2.901265 3.972734 1.519948 8 C 2.901234 3.972709 2.501003 3.458885 2.557859 9 C 2.381480 3.345072 1.379747 2.129673 2.715721 10 H 3.353085 4.226389 2.128095 2.450398 3.781098 11 H 3.378456 4.271558 3.831633 4.900679 2.158906 12 H 2.917703 3.754317 3.411274 4.428487 2.100108 13 H 3.831507 4.900538 3.378459 4.271592 3.324907 14 H 3.411409 4.428666 2.917839 3.754447 3.244270 15 O 4.447943 5.295071 4.447738 5.294789 3.600707 16 C 2.712497 3.288838 3.046182 3.769663 2.220253 17 C 3.046087 3.769468 2.712351 3.288642 2.948092 18 H 2.782917 3.001706 3.376917 3.933507 2.499627 19 H 3.376457 3.932832 2.782533 3.001223 3.661775 20 C 3.790452 4.463288 4.188529 5.052784 2.815797 21 O 4.458288 5.010954 5.107657 6.006692 3.293017 22 C 4.188707 5.052861 3.790337 4.462967 3.761653 23 O 5.107936 6.006771 4.458272 5.010574 4.796904 6 7 8 9 10 6 H 0.000000 7 C 2.210554 0.000000 8 C 3.525484 1.558552 0.000000 9 C 3.781082 2.557972 1.520012 0.000000 10 H 4.839584 3.525574 2.210582 1.074098 0.000000 11 H 2.497019 1.079037 2.198711 3.325127 4.199062 12 H 2.565580 1.084681 2.164683 3.244281 4.180761 13 H 4.198836 2.198692 1.079032 2.158936 2.497076 14 H 4.180793 2.164642 1.084680 2.100183 2.565540 15 O 4.034563 3.188592 3.188047 3.600090 4.033613 16 C 2.611226 2.888023 3.240105 2.947911 3.677063 17 C 3.677225 3.240474 2.888035 2.220084 2.611052 18 H 2.588015 3.578126 4.112452 3.661895 4.411413 19 H 4.411210 4.112679 3.578247 2.499531 2.588111 20 C 2.967367 2.914738 3.473107 3.761002 4.459116 21 O 3.060508 3.408060 4.311799 4.796066 5.570805 22 C 4.459880 3.474082 2.914997 2.815553 2.966763 23 O 5.571732 4.313235 3.408971 3.293082 3.060089 11 12 13 14 15 11 H 0.000000 12 H 1.732008 0.000000 13 H 2.354733 2.881341 0.000000 14 H 2.881217 2.251598 1.732009 0.000000 15 O 2.664297 4.203016 2.663194 4.202364 0.000000 16 C 2.954245 3.899115 3.462150 4.280243 2.311005 17 C 3.462834 4.280526 2.954153 3.899086 2.310958 18 H 3.708268 4.470430 4.467512 5.091362 3.274352 19 H 4.468099 5.091434 3.708481 4.470499 3.274368 20 C 2.429956 3.908789 3.360476 4.520098 1.395755 21 O 2.692470 4.219096 4.217756 5.280107 2.266696 22 C 3.361976 4.521050 2.430091 3.908874 1.395745 23 O 4.219766 5.281576 2.693624 4.219796 2.266704 16 17 18 19 20 16 C 0.000000 17 C 1.385107 0.000000 18 H 1.064741 2.187718 0.000000 19 H 2.187710 1.064742 2.636921 0.000000 20 C 1.481767 2.316829 2.207290 3.303233 0.000000 21 O 2.435473 3.483457 2.811795 4.440230 1.191447 22 C 2.316875 1.481759 3.303179 2.207266 2.290207 23 O 3.483489 2.435468 4.440115 2.811703 3.417018 21 22 23 21 O 0.000000 22 C 3.417018 0.000000 23 O 4.478404 1.191444 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051264 0.9038216 0.6879008 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9990160668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.119275 0.000023 0.012011 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604272008 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.30D-02 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-03 1.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.58D-05 1.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-06 1.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.44D-09 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-11 1.05D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-13 7.14D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216462 0.002200191 -0.001106062 2 1 0.000351928 0.000021601 0.000354583 3 6 0.001199559 -0.002177775 -0.001095840 4 1 0.000351017 -0.000024912 0.000352728 5 6 -0.007425273 0.001700243 -0.003398275 6 1 -0.000152697 0.000110389 -0.000059815 7 6 0.000048688 0.000031258 -0.000008588 8 6 0.000049612 -0.000014703 -0.000014301 9 6 -0.007405571 -0.001736724 -0.003377090 10 1 -0.000147821 -0.000111527 -0.000063976 11 1 0.000049934 0.000012893 0.000141502 12 1 0.000134484 -0.000038580 -0.000203534 13 1 0.000045855 -0.000016837 0.000146132 14 1 0.000134211 0.000046732 -0.000209364 15 8 0.000331082 -0.000001817 -0.000679630 16 6 0.006079530 -0.003456539 0.004563529 17 6 0.006094716 0.003464910 0.004553338 18 1 -0.000473043 0.000329023 0.000051928 19 1 -0.000484520 -0.000332806 0.000046940 20 6 0.000389418 -0.000263889 0.000047813 21 8 -0.000392108 0.000020901 -0.000048993 22 6 0.000391053 0.000258512 0.000051455 23 8 -0.000386515 -0.000020543 -0.000044479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425273 RMS 0.002071699 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 = 0.000007767 at pt 43 Maximum DWI gradient std dev = 0.037396890 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28058 NET REACTION COORDINATE UP TO THIS POINT = 0.28058 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366017 -0.687225 -0.652894 2 1 0 2.938928 -1.223574 -1.384708 3 6 0 2.365369 0.689565 -0.652276 4 1 0 2.937799 1.227118 -1.383583 5 6 0 1.400738 -1.352912 0.095244 6 1 0 1.295486 -2.417090 -0.007293 7 6 0 1.004713 -0.779602 1.447473 8 6 0 1.003800 0.778734 1.448091 9 6 0 1.399386 1.353653 0.096389 10 1 0 1.293144 2.417828 -0.005162 11 1 0 0.055795 -1.177776 1.772269 12 1 0 1.743896 -1.127905 2.160584 13 1 0 0.054355 1.175489 1.773075 14 1 0 1.742457 1.127324 2.161603 15 8 0 -1.903020 -0.000596 0.396363 16 6 0 -0.292704 -0.699440 -1.111868 17 6 0 -0.293138 0.699826 -1.111553 18 1 0 -0.035597 -1.315108 -1.943080 19 1 0 -0.036295 1.316005 -1.942475 20 6 0 -1.371743 -1.146038 -0.198867 21 8 0 -1.754680 -2.239815 0.078492 22 6 0 -1.372661 1.145391 -0.198612 23 8 0 -1.756592 2.238802 0.078810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073056 0.000000 3 C 1.376790 2.127329 0.000000 4 H 2.127334 2.450692 1.073056 0.000000 5 C 1.390904 2.138461 2.379288 3.347542 0.000000 6 H 2.134307 2.454109 3.348426 4.227483 1.074274 7 C 2.504641 3.458258 2.901514 3.972232 1.521199 8 C 2.901518 3.972242 2.504668 3.458291 2.555713 9 C 2.379282 3.347527 1.390912 2.138468 2.706566 10 H 3.348428 4.227477 2.134319 2.454124 3.773611 11 H 3.385141 4.275635 3.833994 4.903964 2.156839 12 H 2.914943 3.742506 3.406114 4.419577 2.105710 13 H 3.833903 4.903862 3.385150 4.275676 3.319741 14 H 3.406290 4.419795 2.915059 3.742613 3.246257 15 O 4.449390 5.302107 4.449169 5.301793 3.582492 16 C 2.698074 3.285210 3.034124 3.771154 2.179884 17 C 3.034038 3.770985 2.697906 3.284964 2.922210 18 H 2.797601 3.027863 3.383715 3.951839 2.493844 19 H 3.383349 3.951267 2.797325 3.027456 3.652462 20 C 3.793086 4.471478 4.188201 5.060392 2.795702 21 O 4.463811 5.020324 5.107847 6.014702 3.277735 22 C 4.188385 5.060496 3.792948 4.471118 3.744278 23 O 5.108124 6.014802 4.463763 5.019901 4.782198 6 7 8 9 10 6 H 0.000000 7 C 2.209584 0.000000 8 C 3.523707 1.558336 0.000000 9 C 3.773599 2.555772 1.521222 0.000000 10 H 4.834919 3.523762 2.209591 1.074276 0.000000 11 H 2.497913 1.079111 2.198121 3.319931 4.197459 12 H 2.561788 1.084543 2.165793 3.246185 4.179217 13 H 4.197230 2.198085 1.079109 2.156879 2.498026 14 H 4.179325 2.165782 1.084541 2.105714 2.561670 15 O 4.028997 3.188510 3.187960 3.581879 4.028085 16 C 2.587036 2.870530 3.227895 2.922027 3.668388 17 C 3.668553 3.228272 2.870549 2.179737 2.586876 18 H 2.594883 3.586763 4.118806 3.652520 4.410884 19 H 4.410733 4.119103 3.586975 2.493905 2.595112 20 C 2.960808 2.914147 3.472812 3.743633 4.454244 21 O 3.056518 3.408898 4.312384 4.781367 5.566855 22 C 4.454984 3.473773 2.914384 2.795468 2.960243 23 O 5.567757 4.313792 3.409764 3.277803 3.056140 11 12 13 14 15 11 H 0.000000 12 H 1.732905 0.000000 13 H 2.353266 2.882766 0.000000 14 H 2.882689 2.255230 1.732906 0.000000 15 O 2.667551 4.205151 2.666426 4.204495 0.000000 16 C 2.944232 3.878178 3.458136 4.265508 2.314359 17 C 3.458840 4.265793 2.944162 3.878138 2.314330 18 H 3.719009 4.476796 4.474481 5.096604 3.269281 19 H 4.475125 5.096750 3.719311 4.476942 3.269290 20 C 2.433978 3.908266 3.363302 4.520866 1.395919 21 O 2.697151 4.220365 4.220015 5.282702 2.266528 22 C 3.364812 4.521792 2.434097 3.908311 1.395909 23 O 4.222032 5.284119 2.698276 4.220989 2.266536 16 17 18 19 20 16 C 0.000000 17 C 1.399266 0.000000 18 H 1.065864 2.194931 0.000000 19 H 2.194919 1.065868 2.631113 0.000000 20 C 1.482345 2.324565 2.203668 3.299280 0.000000 21 O 2.434561 3.491963 2.810175 4.436328 1.191603 22 C 2.324595 1.482349 3.299237 2.203642 2.291429 23 O 3.491983 2.434566 4.436230 2.810083 3.417946 21 22 23 21 O 0.000000 22 C 3.417945 0.000000 23 O 4.478618 1.191601 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076299 0.9064461 0.6890250 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5944230230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000025 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606512095 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.29D-02 8.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-03 1.28D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.81D-05 1.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-06 1.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.66D-09 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-11 9.65D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.67D-13 6.81D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-15 4.41D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002473157 0.004423196 -0.002266424 2 1 0.000861961 0.000010155 0.000750687 3 6 0.002475202 -0.004420241 -0.002268369 4 1 0.000861549 -0.000009925 0.000750386 5 6 -0.016010702 0.003922269 -0.007650662 6 1 -0.000315785 0.000223473 -0.000126486 7 6 0.000097401 0.000088687 0.000034170 8 6 0.000093325 -0.000082910 0.000034603 9 6 -0.016003704 -0.003930365 -0.007653534 10 1 -0.000314727 -0.000223825 -0.000126611 11 1 0.000099886 0.000055117 0.000349430 12 1 0.000329751 -0.000131368 -0.000446458 13 1 0.000099275 -0.000055207 0.000349151 14 1 0.000328856 0.000133067 -0.000446186 15 8 0.000658803 -0.000000750 -0.001558174 16 6 0.013244902 -0.006834946 0.010261979 17 6 0.013238593 0.006839812 0.010263755 18 1 -0.000947695 0.000468293 -0.000142195 19 1 -0.000947508 -0.000470325 -0.000140099 20 6 0.000773431 -0.000586168 0.000042967 21 8 -0.000937445 -0.000040354 -0.000028783 22 6 0.000773219 0.000584706 0.000041737 23 8 -0.000931742 0.000037610 -0.000024885 ------------------------------------------------------------------- Cartesian Forces: Max 0.016010702 RMS 0.004487574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005186 at pt 69 Maximum DWI gradient std dev = 0.016050465 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 0.56109 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368780 -0.682187 -0.655400 2 1 0 2.951322 -1.224091 -1.375223 3 6 0 2.368135 0.684531 -0.654786 4 1 0 2.950187 1.227637 -1.374099 5 6 0 1.382747 -1.348468 0.086604 6 1 0 1.291365 -2.414829 -0.008794 7 6 0 1.004840 -0.779490 1.447524 8 6 0 1.003923 0.778627 1.448141 9 6 0 1.381402 1.349200 0.087745 10 1 0 1.289035 2.415566 -0.006665 11 1 0 0.057093 -1.176930 1.776950 12 1 0 1.748489 -1.129806 2.154773 13 1 0 0.055646 1.174641 1.777752 14 1 0 1.747041 1.129244 2.155797 15 8 0 -1.902497 -0.000597 0.395043 16 6 0 -0.277901 -0.706805 -1.100025 17 6 0 -0.278343 0.707195 -1.099705 18 1 0 -0.047293 -1.311552 -1.948345 19 1 0 -0.047977 1.312444 -1.947733 20 6 0 -1.370909 -1.146656 -0.198878 21 8 0 -1.755500 -2.239901 0.078500 22 6 0 -1.371827 1.146008 -0.198624 23 8 0 -1.757408 2.238885 0.078821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072921 0.000000 3 C 1.366719 2.121785 0.000000 4 H 2.121789 2.451728 1.072921 0.000000 5 C 1.402413 2.147751 2.377758 3.350647 0.000000 6 H 2.140320 2.457731 3.344066 4.228866 1.074513 7 C 2.508404 3.457508 2.902006 3.971711 1.522712 8 C 2.902017 3.971728 2.508432 3.457541 2.553786 9 C 2.377754 3.350634 1.402420 2.147755 2.697669 10 H 3.344067 4.228860 2.140328 2.457739 3.766356 11 H 3.391901 4.279600 3.836573 4.907244 2.155006 12 H 2.912421 3.730492 3.401383 4.410731 2.111612 13 H 3.836487 4.907148 3.391910 4.279642 3.314703 14 H 3.401569 4.410961 2.912543 3.730604 3.248589 15 O 4.451045 5.309458 4.450825 5.309140 3.564368 16 C 2.683881 3.281951 3.022509 3.773292 2.139526 17 C 3.022424 3.773130 2.683712 3.281700 2.896946 18 H 2.811622 3.054147 3.389976 3.970155 2.487448 19 H 3.389601 3.969581 2.811332 3.053725 3.642245 20 C 3.795974 4.480119 4.188263 5.068558 2.775761 21 O 4.469314 5.029847 5.108266 6.023068 3.262409 22 C 4.188446 5.068666 3.795835 4.479756 3.727122 23 O 5.108539 6.023170 4.469262 5.029418 4.767571 6 7 8 9 10 6 H 0.000000 7 C 2.208460 0.000000 8 C 3.521853 1.558118 0.000000 9 C 3.766344 2.553844 1.522735 0.000000 10 H 4.830397 3.521905 2.208465 1.074515 0.000000 11 H 2.498941 1.079214 2.197454 3.314896 4.195830 12 H 2.557591 1.084406 2.166985 3.248512 4.177628 13 H 4.195599 2.197419 1.079213 2.155046 2.499057 14 H 4.177745 2.166975 1.084404 2.111614 2.557466 15 O 4.023973 3.188573 3.188022 3.563759 4.023070 16 C 2.563343 2.853194 3.216012 2.896763 3.660591 17 C 3.660752 3.216390 2.853214 2.139383 2.563190 18 H 2.602131 3.594719 4.124322 3.642312 4.409910 19 H 4.409750 4.124607 3.594916 2.487498 2.602350 20 C 2.955013 2.913697 3.472638 3.726481 4.449907 21 O 3.053131 3.409766 4.312986 4.766748 5.563256 22 C 4.450639 3.473599 2.913931 2.775529 2.954457 23 O 5.564149 4.314389 3.410622 3.262475 3.052759 11 12 13 14 15 11 H 0.000000 12 H 1.733722 0.000000 13 H 2.351572 2.884153 0.000000 14 H 2.884075 2.259051 1.733722 0.000000 15 O 2.670846 4.207311 2.669718 4.206652 0.000000 16 C 2.934318 3.857317 3.454373 4.251099 2.318032 17 C 3.455081 4.251382 2.934249 3.857279 2.317999 18 H 3.729188 4.482572 4.480576 5.101089 3.263718 19 H 4.481215 5.101219 3.729473 4.482701 3.263729 20 C 2.438032 3.907762 3.366088 4.521706 1.395987 21 O 2.701876 4.221512 4.222180 5.285271 2.266338 22 C 3.367602 4.522630 2.438148 3.907802 1.395978 23 O 4.224198 5.286679 2.702989 4.222119 2.266347 16 17 18 19 20 16 C 0.000000 17 C 1.414000 0.000000 18 H 1.067027 2.202024 0.000000 19 H 2.202009 1.067027 2.623996 0.000000 20 C 1.483308 2.332800 2.199951 3.294817 0.000000 21 O 2.433640 3.500790 2.808541 4.431751 1.191651 22 C 2.332833 1.483311 3.294771 2.199923 2.292664 23 O 3.500815 2.433646 4.431647 2.808446 3.418829 21 22 23 21 O 0.000000 22 C 3.418827 0.000000 23 O 4.478787 1.191650 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100490 0.9089696 0.6900653 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1654418938 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000049 0.000000 0.000032 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) = -605.610458547 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.29D-02 8.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-03 1.20D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.00D-05 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-06 1.29D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.87D-09 1.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-11 8.88D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-13 6.37D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-15 4.47D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003800996 0.006367187 -0.003509558 2 1 0.001420117 -0.000038160 0.001198379 3 6 0.003806585 -0.006362047 -0.003514443 4 1 0.001419640 0.000038316 0.001198181 5 6 -0.024852893 0.006105607 -0.012082516 6 1 -0.000458010 0.000317032 -0.000163459 7 6 0.000198720 0.000153610 0.000034989 8 6 0.000194959 -0.000148622 0.000035060 9 6 -0.024843294 -0.006116429 -0.012089474 10 1 -0.000456834 -0.000317202 -0.000163617 11 1 0.000154431 0.000106878 0.000556481 12 1 0.000515864 -0.000227167 -0.000697118 13 1 0.000153887 -0.000107049 0.000556102 14 1 0.000514974 0.000229067 -0.000696536 15 8 0.000900398 -0.000000848 -0.002533863 16 6 0.020576475 -0.010449033 0.016123197 17 6 0.020564957 0.010453785 0.016132284 18 1 -0.001365546 0.000637154 -0.000306619 19 1 -0.001363184 -0.000637097 -0.000306143 20 6 0.001049072 -0.000903415 0.000152778 21 8 -0.001492301 -0.000081134 -0.000039027 22 6 0.001047699 0.000901871 0.000150573 23 8 -0.001486713 0.000077695 -0.000035652 ------------------------------------------------------------------- Cartesian Forces: Max 0.024852893 RMS 0.006969470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003168 at pt 17 Maximum DWI gradient std dev = 0.008533162 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 0.84163 # 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 2.371509 -0.677612 -0.657916 2 1 0 2.964101 -1.224938 -1.365109 3 6 0 2.370869 0.679959 -0.657305 4 1 0 2.962961 1.228486 -1.363986 5 6 0 1.364762 -1.344056 0.077822 6 1 0 1.287446 -2.412502 -0.010135 7 6 0 1.004990 -0.779367 1.447515 8 6 0 1.004071 0.778507 1.448133 9 6 0 1.363424 1.344781 0.078958 10 1 0 1.285125 2.413238 -0.008006 11 1 0 0.058420 -1.175954 1.781740 12 1 0 1.753036 -1.131851 2.148798 13 1 0 0.056970 1.173664 1.782539 14 1 0 1.751581 1.131305 2.149826 15 8 0 -1.902050 -0.000597 0.393640 16 6 0 -0.263055 -0.714219 -1.088168 17 6 0 -0.263505 0.714612 -1.087842 18 1 0 -0.058225 -1.307386 -1.952674 19 1 0 -0.058889 1.308280 -1.952055 20 6 0 -1.370168 -1.147279 -0.198737 21 8 0 -1.756326 -2.239959 0.078478 22 6 0 -1.371087 1.146629 -0.198485 23 8 0 -1.758231 2.238942 0.078800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072778 0.000000 3 C 1.357572 2.116966 0.000000 4 H 2.116969 2.453424 1.072778 0.000000 5 C 1.413859 2.157342 2.376826 3.354255 0.000000 6 H 2.145846 2.461185 3.340053 4.230491 1.074844 7 C 2.512085 3.456516 2.902676 3.971104 1.524589 8 C 2.902690 3.971125 2.512114 3.456551 2.552082 9 C 2.376824 3.354243 1.413866 2.157343 2.688838 10 H 3.340055 4.230486 2.145853 2.461189 3.759118 11 H 3.398624 4.283461 3.839372 4.910528 2.153630 12 H 2.909722 3.717914 3.396850 4.401677 2.117718 13 H 3.839289 4.910437 3.398635 4.283505 3.309879 14 H 3.397044 4.401915 2.909849 3.718032 3.251191 15 O 4.452800 5.317107 4.452581 5.316788 3.546362 16 C 2.669716 3.279034 3.011134 3.775892 2.099052 17 C 3.011050 3.775734 2.669548 3.278781 2.871958 18 H 2.824292 3.080014 3.395294 3.988079 2.479749 19 H 3.394907 3.987501 2.823984 3.079573 3.630712 20 C 3.798892 4.489136 4.188609 5.077211 2.755912 21 O 4.474620 5.039507 5.108917 6.031789 3.247127 22 C 4.188790 5.077322 3.798754 4.488772 3.710085 23 O 5.109186 6.031894 4.474566 5.039078 4.752995 6 7 8 9 10 6 H 0.000000 7 C 2.207183 0.000000 8 C 3.519856 1.557874 0.000000 9 C 3.759107 2.552142 1.524612 0.000000 10 H 4.825741 3.519907 2.207188 1.074846 0.000000 11 H 2.500074 1.079344 2.196695 3.310077 4.194079 12 H 2.553004 1.084258 2.168259 3.251114 4.175931 13 H 4.193846 2.196660 1.079342 2.153670 2.500192 14 H 4.176053 2.168249 1.084256 2.117719 2.552875 15 O 4.019105 3.188733 3.188181 3.545756 4.018210 16 C 2.539760 2.835820 3.204163 2.871776 3.653026 17 C 3.653183 3.204542 2.835842 2.098912 2.539613 18 H 2.608750 3.601461 4.128548 3.630786 4.407876 19 H 4.407708 4.128824 3.601641 2.479782 2.608953 20 C 2.949454 2.913225 3.472440 3.709447 4.445699 21 O 3.049946 3.410639 4.313569 4.752178 5.559689 22 C 4.446425 3.473402 2.913459 2.755683 2.948906 23 O 5.560575 4.314969 3.411489 3.247191 3.049579 11 12 13 14 15 11 H 0.000000 12 H 1.734475 0.000000 13 H 2.349619 2.885514 0.000000 14 H 2.885434 2.263157 1.734474 0.000000 15 O 2.674271 4.209510 2.673143 4.208849 0.000000 16 C 2.924537 3.836273 3.450722 4.236664 2.321920 17 C 3.451431 4.236945 2.924470 3.836235 2.321883 18 H 3.738547 4.487043 4.485611 5.104226 3.257695 19 H 4.486246 5.104342 3.738815 4.487154 3.257712 20 C 2.442125 3.907117 3.368821 4.522500 1.395954 21 O 2.706752 4.222529 4.224298 5.287846 2.266121 22 C 3.370338 4.523423 2.442240 3.907155 1.395945 23 O 4.226315 5.289247 2.707858 4.223125 2.266130 16 17 18 19 20 16 C 0.000000 17 C 1.428831 0.000000 18 H 1.068258 2.208744 0.000000 19 H 2.208729 1.068257 2.615666 0.000000 20 C 1.484698 2.341335 2.196161 3.289885 0.000000 21 O 2.432859 3.509744 2.806923 4.426551 1.191602 22 C 2.341373 1.484700 3.289830 2.196134 2.293908 23 O 3.509775 2.432867 4.426437 2.806825 3.419665 21 22 23 21 O 0.000000 22 C 3.419663 0.000000 23 O 4.478901 1.191601 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2124638 0.9114516 0.6910483 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7382009550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000076 0.000000 0.000064 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.616046585 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.28D-02 8.12D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.01D-03 1.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-05 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.08D-09 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-11 8.20D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-13 5.86D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-15 4.00D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004857058 0.007529764 -0.004581264 2 1 0.001949058 -0.000117117 0.001663237 3 6 0.004864483 -0.007522516 -0.004587561 4 1 0.001948534 0.000117274 0.001662999 5 6 -0.032784925 0.008085652 -0.016320255 6 1 -0.000606376 0.000417406 -0.000210499 7 6 0.000256207 0.000233758 -0.000105616 8 6 0.000252692 -0.000228904 -0.000105790 9 6 -0.032771837 -0.008099420 -0.016330359 10 1 -0.000604970 -0.000417622 -0.000210727 11 1 0.000209786 0.000161366 0.000759734 12 1 0.000688239 -0.000326231 -0.000961661 13 1 0.000209290 -0.000161658 0.000759309 14 1 0.000687281 0.000328503 -0.000960959 15 8 0.000987428 -0.000001078 -0.003581771 16 6 0.027282164 -0.013590810 0.021539117 17 6 0.027266858 0.013597168 0.021552225 18 1 -0.001627232 0.000834901 -0.000353982 19 1 -0.001623877 -0.000834475 -0.000353185 20 6 0.001306353 -0.001171659 0.000488162 21 8 -0.002027928 -0.000068002 -0.000124570 22 6 0.001304075 0.001169826 0.000485106 23 8 -0.002022362 0.000063874 -0.000121688 ------------------------------------------------------------------- Cartesian Forces: Max 0.032784925 RMS 0.009212259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006670 at pt 27 Maximum DWI gradient std dev = 0.006038963 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.12217 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374102 -0.673612 -0.660381 2 1 0 2.977210 -1.226151 -1.354295 3 6 0 2.373466 0.675964 -0.659774 4 1 0 2.976067 1.229700 -1.353174 5 6 0 1.346837 -1.339622 0.068808 6 1 0 1.283383 -2.409996 -0.011569 7 6 0 1.005117 -0.779225 1.447392 8 6 0 1.004197 0.778367 1.448009 9 6 0 1.345506 1.340339 0.069938 10 1 0 1.281071 2.410731 -0.009441 11 1 0 0.059801 -1.174872 1.786730 12 1 0 1.757630 -1.134057 2.142430 13 1 0 0.058348 1.172580 1.787527 14 1 0 1.756169 1.133526 2.143463 15 8 0 -1.901694 -0.000598 0.392121 16 6 0 -0.248126 -0.721507 -1.076215 17 6 0 -0.248584 0.721903 -1.075882 18 1 0 -0.067982 -1.302677 -1.955813 19 1 0 -0.068624 1.303573 -1.955186 20 6 0 -1.369442 -1.147896 -0.198390 21 8 0 -1.757175 -2.239984 0.078410 22 6 0 -1.370362 1.147246 -0.198140 23 8 0 -1.759078 2.238965 0.078732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072639 0.000000 3 C 1.349577 2.113033 0.000000 4 H 2.113036 2.455852 1.072639 0.000000 5 C 1.424977 2.167075 2.376423 3.358250 0.000000 6 H 2.150734 2.464438 3.336406 4.232313 1.075262 7 C 2.515548 3.455190 2.903464 3.970338 1.526863 8 C 2.903480 3.970363 2.515578 3.455227 2.550583 9 C 2.376421 3.358239 1.424983 2.167075 2.679962 10 H 3.336407 4.232308 2.150739 2.464439 3.751746 11 H 3.405232 4.287183 3.842398 4.913814 2.152872 12 H 2.906509 3.704449 3.392312 4.392173 2.123892 13 H 3.842317 4.913727 3.405243 4.287230 3.305353 14 H 3.392511 4.392417 2.906640 3.704574 3.253952 15 O 4.454564 5.325002 4.454348 5.324682 3.528522 16 C 2.655427 3.276398 2.999849 3.778801 2.058410 17 C 2.999765 3.778647 2.655260 3.276144 2.847028 18 H 2.835073 3.104975 3.399324 4.005289 2.470256 19 H 3.398925 4.004707 2.834747 3.104516 3.617535 20 C 3.801645 4.498402 4.189117 5.086249 2.736114 21 O 4.479597 5.049247 5.109781 6.040838 3.231971 22 C 4.189297 5.086363 3.801508 4.498038 3.693094 23 O 5.110047 6.040945 4.479541 5.048819 4.738469 6 7 8 9 10 6 H 0.000000 7 C 2.205768 0.000000 8 C 3.517666 1.557592 0.000000 9 C 3.751736 2.550646 1.526887 0.000000 10 H 4.820728 3.517716 2.205772 1.075263 0.000000 11 H 2.501312 1.079496 2.195850 3.305556 4.192169 12 H 2.548066 1.084094 2.169620 3.253876 4.174109 13 H 4.191934 2.195816 1.079494 2.152912 2.501432 14 H 4.174235 2.169610 1.084092 2.123893 2.547934 15 O 4.014085 3.188951 3.188399 3.527920 4.013197 16 C 2.515947 2.818251 3.192122 2.846847 3.645183 17 C 3.645337 3.192501 2.818275 2.058273 2.515806 18 H 2.613892 3.606570 4.131139 3.617616 4.404282 19 H 4.404108 4.131404 3.606732 2.470271 2.614076 20 C 2.943684 2.912567 3.472071 3.692459 4.441255 21 O 3.046637 3.411479 4.314095 4.737659 5.555880 22 C 4.441975 3.473034 2.912801 2.735889 2.943144 23 O 5.556759 4.315492 3.412324 3.232035 3.046274 11 12 13 14 15 11 H 0.000000 12 H 1.735170 0.000000 13 H 2.347453 2.886883 0.000000 14 H 2.886802 2.267584 1.735170 0.000000 15 O 2.677931 4.211766 2.676802 4.211104 0.000000 16 C 2.914929 3.814831 3.447101 4.221927 2.325942 17 C 3.447811 4.222205 2.914863 3.814793 2.325900 18 H 3.746904 4.489642 4.489482 5.105553 3.251261 19 H 4.490113 5.105654 3.747156 4.489733 3.251285 20 C 2.446255 3.906176 3.371507 4.523119 1.395811 21 O 2.711867 4.223401 4.226440 5.290425 2.265866 22 C 3.373026 4.524041 2.446370 3.906212 1.395803 23 O 4.228458 5.291821 2.712967 4.223988 2.265876 16 17 18 19 20 16 C 0.000000 17 C 1.443410 0.000000 18 H 1.069534 2.214909 0.000000 19 H 2.214895 1.069533 2.606250 0.000000 20 C 1.486517 2.349992 2.192325 3.284533 0.000000 21 O 2.432316 3.518666 2.805348 4.420804 1.191474 22 C 2.350035 1.486517 3.284468 2.192298 2.295142 23 O 3.518703 2.432324 4.420679 2.805248 3.420445 21 22 23 21 O 0.000000 22 C 3.420443 0.000000 23 O 4.478949 1.191473 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149409 0.9139406 0.6919958 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3342086892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000105 0.000000 0.000095 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.623040180 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.26D-02 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-03 1.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.18D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-06 1.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.26D-09 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.13D-11 8.85D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-13 6.11D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 4.03D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005439493 0.007784978 -0.005326938 2 1 0.002395267 -0.000217398 0.002112179 3 6 0.005447750 -0.007776407 -0.005333714 4 1 0.002394681 0.000217512 0.002111941 5 6 -0.039069911 0.009765687 -0.020086387 6 1 -0.000781573 0.000526634 -0.000288981 7 6 0.000218480 0.000325111 -0.000435002 8 6 0.000215204 -0.000320102 -0.000435350 9 6 -0.039053277 -0.009781405 -0.020098732 10 1 -0.000779928 -0.000526918 -0.000289292 11 1 0.000263973 0.000209685 0.000948389 12 1 0.000842219 -0.000420419 -0.001237597 13 1 0.000263504 -0.000210055 0.000947899 14 1 0.000841179 0.000423082 -0.001236760 15 8 0.000891210 -0.000001382 -0.004654610 16 6 0.032823977 -0.015780168 0.026143939 17 6 0.032805677 0.015787812 0.026160003 18 1 -0.001681421 0.001033165 -0.000261994 19 1 -0.001677348 -0.001032402 -0.000260993 20 6 0.001627460 -0.001360865 0.001054441 21 8 -0.002528359 0.000000837 -0.000292725 22 6 0.001624445 0.001358717 0.001050609 23 8 -0.002522704 -0.000005697 -0.000290326 ------------------------------------------------------------------- Cartesian Forces: Max 0.039069911 RMS 0.011027939 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 = 0.000008088 at pt 28 Maximum DWI gradient std dev = 0.004602848 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.40272 # 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 2.376483 -0.670226 -0.662756 2 1 0 2.990574 -1.227743 -1.342718 3 6 0 2.375851 0.672581 -0.662152 4 1 0 2.989428 1.231293 -1.341597 5 6 0 1.329025 -1.335133 0.059517 6 1 0 1.278898 -2.407239 -0.013306 7 6 0 1.005190 -0.779062 1.447100 8 6 0 1.004268 0.778207 1.447717 9 6 0 1.327702 1.335843 0.060641 10 1 0 1.276594 2.407972 -0.011180 11 1 0 0.061263 -1.173721 1.791959 12 1 0 1.762339 -1.136419 2.135497 13 1 0 0.059808 1.171427 1.792753 14 1 0 1.760872 1.135902 2.136534 15 8 0 -1.901445 -0.000598 0.390460 16 6 0 -0.233109 -0.728535 -1.064105 17 6 0 -0.233576 0.728935 -1.063764 18 1 0 -0.076225 -1.297506 -1.957589 19 1 0 -0.076845 1.298407 -1.956955 20 6 0 -1.368656 -1.148498 -0.197800 21 8 0 -1.758063 -2.239971 0.078282 22 6 0 -1.369578 1.147847 -0.197552 23 8 0 -1.759964 2.238951 0.078606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072512 0.000000 3 C 1.342808 2.110045 0.000000 4 H 2.110048 2.459037 1.072512 0.000000 5 C 1.435600 2.176819 2.376461 3.362529 0.000000 6 H 2.154923 2.467465 3.333107 4.234287 1.075745 7 C 2.518687 3.453426 2.904295 3.969328 1.529533 8 C 2.904313 3.969355 2.518719 3.453466 2.549269 9 C 2.376460 3.362519 1.435605 2.176818 2.670977 10 H 3.333108 4.234282 2.154927 2.467465 3.744140 11 H 3.411653 4.290686 3.845622 4.917054 2.152819 12 H 2.902538 3.689835 3.387583 4.382008 2.130010 13 H 3.845543 4.916970 3.411666 4.290736 3.301192 14 H 3.387787 4.382258 2.902673 3.689966 3.256764 15 O 4.456269 5.333071 4.456055 5.332750 3.510904 16 C 2.640919 3.273984 2.988539 3.781888 2.017610 17 C 2.988456 3.781739 2.640753 3.273730 2.822031 18 H 2.843563 3.128608 3.401776 4.021505 2.458630 19 H 3.401366 4.020918 2.843218 3.128130 3.602522 20 C 3.804076 4.507772 4.189664 5.095545 2.716345 21 O 4.484162 5.058993 5.110817 6.050158 3.217017 22 C 4.189842 5.095661 3.803941 4.507409 3.676103 23 O 5.111079 6.050268 4.484106 5.058565 4.724013 6 7 8 9 10 6 H 0.000000 7 C 2.204238 0.000000 8 C 3.515264 1.557269 0.000000 9 C 3.744131 2.549335 1.529558 0.000000 10 H 4.815213 3.515314 2.204242 1.075747 0.000000 11 H 2.502636 1.079667 2.194945 3.301400 4.190092 12 H 2.542844 1.083914 2.171061 3.256688 4.172156 13 H 4.189855 2.194911 1.079665 2.152859 2.502757 14 H 4.172285 2.171051 1.083912 2.130011 2.542709 15 O 4.008682 3.189204 3.188651 3.510306 4.007800 16 C 2.491665 2.800373 3.179721 2.821851 3.636692 17 C 3.636843 3.180100 2.800397 2.017477 2.491528 18 H 2.616887 3.609730 4.131847 3.602609 4.398772 19 H 4.398594 4.132103 3.609877 2.458627 2.617054 20 C 2.937347 2.911585 3.471410 3.675472 4.436289 21 O 3.042942 3.412255 4.314536 4.723209 5.551624 22 C 4.437004 3.472374 2.911819 2.716124 2.936815 23 O 5.552496 4.315931 3.413095 3.217081 3.042584 11 12 13 14 15 11 H 0.000000 12 H 1.735820 0.000000 13 H 2.345149 2.888294 0.000000 14 H 2.888211 2.272322 1.735819 0.000000 15 O 2.681910 4.214091 2.680780 4.213428 0.000000 16 C 2.905503 3.792840 3.443442 4.206683 2.330021 17 C 3.444153 4.206958 2.905438 3.792804 2.329974 18 H 3.754110 4.489947 4.492128 5.104728 3.244493 19 H 4.492755 5.104816 3.754346 4.490019 3.244525 20 C 2.450398 3.904812 3.374147 4.523445 1.395560 21 O 2.717264 4.224120 4.228677 5.292998 2.265570 22 C 3.375669 4.524367 2.450514 3.904846 1.395553 23 O 4.230695 5.294388 2.718360 4.224699 2.265580 16 17 18 19 20 16 C 0.000000 17 C 1.457470 0.000000 18 H 1.070820 2.220393 0.000000 19 H 2.220381 1.070819 2.595914 0.000000 20 C 1.488731 2.358613 2.188479 3.278833 0.000000 21 O 2.432072 3.527427 2.803854 4.414613 1.191291 22 C 2.358661 1.488729 3.278757 2.188453 2.296345 23 O 3.527470 2.432081 4.414476 2.803751 3.421160 21 22 23 21 O 0.000000 22 C 3.421157 0.000000 23 O 4.478923 1.191290 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175351 0.9164739 0.6929248 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9707859911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000136 0.000000 0.000123 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.631121186 A.U. after 13 cycles NFock= 13 Conv=0.48D-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= 8.25D-02 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= 3.06D-03 1.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.19D-05 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-06 1.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.40D-09 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.22D-11 9.25D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-13 5.84D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-15 3.80D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005522655 0.007312813 -0.005721208 2 1 0.002732347 -0.000326098 0.002523983 3 6 0.005531014 -0.007303757 -0.005727744 4 1 0.002731716 0.000326111 0.002523778 5 6 -0.043467970 0.011090140 -0.023193243 6 1 -0.000986566 0.000637414 -0.000403544 7 6 0.000083182 0.000415693 -0.000957726 8 6 0.000080165 -0.000410314 -0.000958165 9 6 -0.043447970 -0.011106662 -0.023206957 10 1 -0.000984683 -0.000637768 -0.000403946 11 1 0.000316370 0.000244237 0.001110499 12 1 0.000973986 -0.000500922 -0.001514778 13 1 0.000315904 -0.000244641 0.001109937 14 1 0.000972868 0.000503963 -0.001513792 15 8 0.000621183 -0.000001731 -0.005705174 16 6 0.036966348 -0.016895147 0.029799614 17 6 0.036946071 0.016903638 0.029817564 18 1 -0.001533450 0.001205692 -0.000053408 19 1 -0.001528941 -0.001204598 -0.000052339 20 6 0.002058321 -0.001460599 0.001794432 21 8 -0.002981547 0.000113307 -0.000529830 22 6 0.002054709 0.001458161 0.001789976 23 8 -0.002975713 -0.000118932 -0.000527927 ------------------------------------------------------------------- Cartesian Forces: Max 0.043467970 RMS 0.012355964 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 = 0.000008087 at pt 19 Maximum DWI gradient std dev = 0.003603311 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.68325 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378600 -0.667431 -0.665017 2 1 0 3.004113 -1.229706 -1.330317 3 6 0 2.377971 0.669790 -0.664415 4 1 0 3.002964 1.233256 -1.329197 5 6 0 1.311378 -1.330580 0.049944 6 1 0 1.273791 -2.404199 -0.015504 7 6 0 1.005187 -0.778880 1.446594 8 6 0 1.004264 0.778027 1.447211 9 6 0 1.310063 1.331283 0.051062 10 1 0 1.271496 2.404930 -0.013380 11 1 0 0.062835 -1.172548 1.797426 12 1 0 1.767205 -1.138912 2.127884 13 1 0 0.061377 1.170253 1.798218 14 1 0 1.765732 1.138410 2.128926 15 8 0 -1.901319 -0.000599 0.388640 16 6 0 -0.218028 -0.735206 -1.051796 17 6 0 -0.218502 0.735610 -1.051448 18 1 0 -0.082704 -1.291967 -1.957919 19 1 0 -0.083303 1.292873 -1.957278 20 6 0 -1.367749 -1.149074 -0.196945 21 8 0 -1.758999 -2.239920 0.078088 22 6 0 -1.368672 1.148422 -0.196699 23 8 0 -1.760899 2.238898 0.078412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072401 0.000000 3 C 1.337221 2.107976 0.000000 4 H 2.107979 2.462962 1.072401 0.000000 5 C 1.445648 2.186470 2.376848 3.367008 0.000000 6 H 2.158433 2.470260 3.330121 4.236379 1.076269 7 C 2.521425 3.451114 2.905089 3.967974 1.532566 8 C 2.905108 3.968003 2.521458 3.451155 2.548116 9 C 2.376846 3.366999 1.445652 2.186467 2.661863 10 H 3.330122 4.236374 2.158436 2.470258 3.736259 11 H 3.417826 4.293852 3.848991 4.920165 2.153492 12 H 2.897653 3.673873 3.382510 4.371005 2.135966 13 H 3.848912 4.920084 3.417840 4.293905 3.297442 14 H 3.382719 4.371261 2.897792 3.674010 3.259527 15 O 4.457865 5.341234 4.457653 5.340913 3.493563 16 C 2.626150 3.271742 2.977127 3.785047 1.976709 17 C 2.977044 3.784902 2.625986 3.271489 2.796916 18 H 2.849501 3.150587 3.402434 4.036506 2.444681 19 H 3.402014 4.035916 2.849140 3.150092 3.585607 20 C 3.806074 4.517102 4.190133 5.104960 2.696594 21 O 4.488279 5.068666 5.111971 6.059677 3.202328 22 C 4.190309 5.105079 3.805941 4.516741 3.659091 23 O 5.112228 6.059791 4.488222 5.068240 4.709656 6 7 8 9 10 6 H 0.000000 7 C 2.202621 0.000000 8 C 3.512655 1.556908 0.000000 9 C 3.736251 2.548185 1.532591 0.000000 10 H 4.809130 3.512705 2.202624 1.076271 0.000000 11 H 2.504015 1.079854 2.194011 3.297656 4.187868 12 H 2.537424 1.083720 2.172567 3.259452 4.170078 13 H 4.187629 2.193977 1.079853 2.153532 2.504137 14 H 4.170212 2.172558 1.083718 2.135967 2.537286 15 O 4.002742 3.189477 3.188925 3.492970 4.001868 16 C 2.466771 2.782106 3.166845 2.796737 3.627319 17 C 3.627467 3.167225 2.782131 1.976580 2.466639 18 H 2.617272 3.610744 4.130531 3.585700 4.391143 19 H 4.390960 4.130777 3.610875 2.444663 2.617421 20 C 2.930186 2.910170 3.470362 3.658464 4.430605 21 O 3.038677 3.412942 4.314873 4.708860 5.546792 22 C 4.431315 3.471327 2.910405 2.696377 2.929660 23 O 5.547658 4.316264 3.413778 3.202393 3.038324 11 12 13 14 15 11 H 0.000000 12 H 1.736436 0.000000 13 H 2.342802 2.889769 0.000000 14 H 2.889685 2.277322 1.736435 0.000000 15 O 2.686269 4.216490 2.685140 4.215827 0.000000 16 C 2.896242 3.770210 3.439683 4.190791 2.334089 17 C 3.440393 4.191064 2.896177 3.770174 2.334037 18 H 3.760061 4.487691 4.493534 5.101544 3.237488 19 H 4.494159 5.101618 3.760282 4.487746 3.237528 20 C 2.454514 3.902931 3.376737 4.523380 1.395207 21 O 2.722955 4.224689 4.231063 5.295544 2.265228 22 C 3.378262 4.524302 2.454630 3.902964 1.395200 23 O 4.233081 5.296928 2.724046 4.225259 2.265238 16 17 18 19 20 16 C 0.000000 17 C 1.470817 0.000000 18 H 1.072079 2.225129 0.000000 19 H 2.225119 1.072077 2.584839 0.000000 20 C 1.491280 2.367061 2.184671 3.272870 0.000000 21 O 2.432158 3.535924 2.802482 4.408095 1.191077 22 C 2.367114 1.491275 3.272783 2.184647 2.297496 23 O 3.535974 2.432168 4.407945 2.802378 3.421804 21 22 23 21 O 0.000000 22 C 3.421801 0.000000 23 O 4.478818 1.191077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202878 0.9190779 0.6938480 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6611955211 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000168 0.000000 0.000149 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.639961516 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.24D-02 6.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.08D-03 1.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.18D-05 1.68D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.51D-09 1.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.22D-11 9.92D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.32D-13 5.77D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005184515 0.006401013 -0.005812325 2 1 0.002954722 -0.000430555 0.002887275 3 6 0.005192570 -0.006392189 -0.005818171 4 1 0.002954078 0.000430408 0.002887128 5 6 -0.046051674 0.012033694 -0.025534838 6 1 -0.001210529 0.000739131 -0.000546843 7 6 -0.000122425 0.000492433 -0.001648546 8 6 -0.000125156 -0.000486504 -0.001648979 9 6 -0.046028645 -0.012050002 -0.025549121 10 1 -0.001208416 -0.000739542 -0.000547328 11 1 0.000366778 0.000260675 0.001236168 12 1 0.001080470 -0.000560809 -0.001779598 13 1 0.000366295 -0.000261068 0.001235540 14 1 0.001079289 0.000564193 -0.001778458 15 8 0.000210424 -0.000002104 -0.006695987 16 6 0.039682392 -0.017037584 0.032504442 17 6 0.039661183 0.017046506 0.032523275 18 1 -0.001225117 0.001336721 0.000228845 19 1 -0.001220458 -0.001335334 0.000229875 20 6 0.002605843 -0.001478374 0.002629806 21 8 -0.003376983 0.000254682 -0.000814232 22 6 0.002601755 0.001475695 0.002624913 23 8 -0.003370910 -0.000261086 -0.000812844 ------------------------------------------------------------------- Cartesian Forces: Max 0.046051674 RMS 0.013212688 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 = 0.000007494 at pt 29 Maximum DWI gradient std dev = 0.002981600 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 1.96379 # 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 2.380420 -0.665169 -0.667152 2 1 0 3.017749 -1.232015 -1.317031 3 6 0 2.379794 0.667531 -0.666553 4 1 0 3.016596 1.235564 -1.315911 5 6 0 1.293941 -1.325966 0.040111 6 1 0 1.267929 -2.400876 -0.018272 7 6 0 1.005100 -0.778683 1.445830 8 6 0 1.004176 0.777832 1.446446 9 6 0 1.292636 1.326663 0.041224 10 1 0 1.265645 2.401606 -0.016150 11 1 0 0.064542 -1.171403 1.803100 12 1 0 1.772248 -1.141498 2.119519 13 1 0 0.063083 1.169105 1.803888 14 1 0 1.770770 1.141011 2.120566 15 8 0 -1.901328 -0.000600 0.386642 16 6 0 -0.202920 -0.741455 -1.039257 17 6 0 -0.203403 0.741862 -1.038903 18 1 0 -0.087261 -1.286144 -1.956790 19 1 0 -0.087840 1.287056 -1.956144 20 6 0 -1.366664 -1.149619 -0.195811 21 8 0 -1.759990 -2.239827 0.077818 22 6 0 -1.367590 1.148965 -0.195566 23 8 0 -1.761888 2.238803 0.078142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072308 0.000000 3 C 1.332701 2.106748 0.000000 4 H 2.106751 2.467580 1.072308 0.000000 5 C 1.455097 2.195945 2.377495 3.371613 0.000000 6 H 2.161333 2.472828 3.327407 4.238561 1.076809 7 C 2.523704 3.448139 2.905766 3.966172 1.535901 8 C 2.905787 3.966203 2.523738 3.448184 2.547098 9 C 2.377492 3.371603 1.455100 2.195940 2.652630 10 H 3.327407 4.238556 2.161334 2.472824 3.728103 11 H 3.423697 4.296547 3.852434 4.923042 2.154864 12 H 2.891763 3.656411 3.376965 4.359014 2.141668 13 H 3.852357 4.922963 3.423712 4.296604 3.294132 14 H 3.377179 4.359276 2.891907 3.656556 3.262152 15 O 4.459316 5.349412 4.459106 5.349091 3.476554 16 C 2.611116 3.269636 2.965563 3.788196 1.935790 17 C 2.965481 3.788056 2.610953 3.269384 2.771683 18 H 2.852757 3.170695 3.401164 4.050144 2.428357 19 H 3.400734 4.049551 2.852380 3.170185 3.566825 20 C 3.807557 4.526257 4.190415 5.114362 2.676860 21 O 4.491940 5.078196 5.113183 6.069317 3.187956 22 C 4.190591 5.114483 3.807426 4.525898 3.642056 23 O 5.113437 6.069433 4.491881 5.077773 4.695436 6 7 8 9 10 6 H 0.000000 7 C 2.200951 0.000000 8 C 3.509865 1.556515 0.000000 9 C 3.728096 2.547170 1.535928 0.000000 10 H 4.802483 3.509915 2.200953 1.076810 0.000000 11 H 2.505422 1.080055 2.193086 3.294352 4.185535 12 H 2.531900 1.083516 2.174117 3.262078 4.167890 13 H 4.185294 2.193053 1.080054 2.154903 2.505544 14 H 4.168027 2.174108 1.083514 2.141668 2.531760 15 O 3.996183 3.189768 3.189216 3.475967 3.995316 16 C 2.441206 2.763396 3.153417 2.771506 3.616941 17 C 3.617086 3.153796 2.763422 1.935665 2.441080 18 H 2.614770 3.609514 4.127135 3.566923 4.381316 19 H 4.381130 4.127374 3.609630 2.428325 2.614903 20 C 2.922028 2.908237 3.468856 3.641433 4.424084 21 O 3.033721 3.413521 4.315093 4.694648 5.541317 22 C 4.424790 3.469822 2.908473 2.676648 2.921510 23 O 5.542176 4.316481 3.414352 3.188021 3.033373 11 12 13 14 15 11 H 0.000000 12 H 1.737030 0.000000 13 H 2.340508 2.891324 0.000000 14 H 2.891238 2.282510 1.737029 0.000000 15 O 2.691056 4.218966 2.689927 4.218302 0.000000 16 C 2.887106 3.746890 3.435764 4.174161 2.338086 17 C 3.436474 4.174430 2.887042 3.746855 2.338029 18 H 3.764702 4.482743 4.493723 5.095900 3.230346 19 H 4.494347 5.095962 3.764908 4.482781 3.230394 20 C 2.458551 3.900460 3.379268 4.522840 1.394762 21 O 2.728928 4.225112 4.233643 5.298033 2.264838 22 C 3.380795 4.523761 2.458668 3.900492 1.394756 23 O 4.235662 5.299412 2.730013 4.225673 2.264849 16 17 18 19 20 16 C 0.000000 17 C 1.483318 0.000000 18 H 1.073279 2.229084 0.000000 19 H 2.229077 1.073277 2.573200 0.000000 20 C 1.494088 2.375222 2.180953 3.266733 0.000000 21 O 2.432579 3.544080 2.801279 4.401363 1.190854 22 C 2.375280 1.494081 3.266635 2.180931 2.298584 23 O 3.544136 2.432590 4.401201 2.801175 3.422375 21 22 23 21 O 0.000000 22 C 3.422372 0.000000 23 O 4.478631 1.190855 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2232304 0.9217709 0.6947744 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4156312005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000200 0.000000 0.000172 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649257734 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.22D-02 5.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.11D-03 1.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.15D-05 1.62D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-06 1.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.71D-09 1.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.16D-11 1.07D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-13 5.71D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004536407 0.005306329 -0.005669685 2 1 0.003068234 -0.000520556 0.003195934 3 6 0.004544019 -0.005298282 -0.005674615 4 1 0.003067615 0.000520197 0.003195857 5 6 -0.047015162 0.012589352 -0.027061449 6 1 -0.001435497 0.000821889 -0.000705408 7 6 -0.000360765 0.000545096 -0.002466388 8 6 -0.000363186 -0.000538464 -0.002466711 9 6 -0.046989545 -0.012604636 -0.027075596 10 1 -0.001433168 -0.000822336 -0.000705956 11 1 0.000414757 0.000258007 0.001318898 12 1 0.001159355 -0.000595837 -0.002018312 13 1 0.000414240 -0.000258348 0.001318218 14 1 0.001158137 0.000599510 -0.002017024 15 8 -0.000299047 -0.000002488 -0.007600614 16 6 0.041045324 -0.016392170 0.034306011 17 6 0.041024112 0.016401165 0.034324838 18 1 -0.000813561 0.001421113 0.000539848 19 1 -0.000809008 -0.001419495 0.000540767 20 6 0.003247280 -0.001431757 0.003487354 21 8 -0.003704859 0.000412935 -0.001124518 22 6 0.003242832 0.001428893 0.003482212 23 8 -0.003698513 -0.000420114 -0.001123661 ------------------------------------------------------------------- Cartesian Forces: Max 0.047015162 RMS 0.013642325 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 = 0.000006822 at pt 67 Maximum DWI gradient std dev = 0.002535479 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.24433 # 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 2.381922 -0.663369 -0.669158 2 1 0 3.031414 -1.234638 -1.302793 3 6 0 2.381299 0.665734 -0.668560 4 1 0 3.030259 1.238185 -1.301673 5 6 0 1.276758 -1.321307 0.030058 6 1 0 1.261235 -2.397295 -0.021684 7 6 0 1.004926 -0.778475 1.444764 8 6 0 1.004002 0.777627 1.445380 9 6 0 1.275462 1.322000 0.031167 10 1 0 1.258961 2.398023 -0.019564 11 1 0 0.066413 -1.170331 1.808931 12 1 0 1.777478 -1.144131 2.110356 13 1 0 0.064951 1.168032 1.809716 14 1 0 1.775994 1.143661 2.111410 15 8 0 -1.901487 -0.000600 0.384448 16 6 0 -0.187836 -0.747234 -1.026468 17 6 0 -0.188327 0.747645 -1.026106 18 1 0 -0.089829 -1.280106 -1.954244 19 1 0 -0.090388 1.281025 -1.953593 20 6 0 -1.365356 -1.150128 -0.194388 21 8 0 -1.761042 -2.239691 0.077467 22 6 0 -1.366283 1.149473 -0.194146 23 8 0 -1.762938 2.238664 0.077791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072232 0.000000 3 C 1.329104 2.106256 0.000000 4 H 2.106259 2.472823 1.072232 0.000000 5 C 1.463958 2.205181 2.378321 3.376281 0.000000 6 H 2.163715 2.475186 3.324927 4.240818 1.077343 7 C 2.525476 3.444387 2.906248 3.963812 1.539465 8 C 2.906270 3.963845 2.525512 3.444435 2.546185 9 C 2.378318 3.376272 1.463959 2.205175 2.643308 10 H 3.324926 4.240812 2.163715 2.475181 3.719704 11 H 3.429215 4.298627 3.855878 4.925564 2.156876 12 H 2.884819 3.637325 3.370844 4.345898 2.147033 13 H 3.855801 4.925489 3.429231 4.298687 3.291272 14 H 3.371063 4.346166 2.884968 3.637478 3.264557 15 O 4.460598 5.357531 4.460390 5.357211 3.459927 16 C 2.595835 3.267643 2.953817 3.791275 1.894952 17 C 2.953735 3.791138 2.595674 3.267393 2.746365 18 H 2.853307 3.188826 3.397903 4.062337 2.409712 19 H 3.397464 4.061743 2.852916 3.188303 3.546280 20 C 3.808469 4.535118 4.190420 5.123627 2.657150 21 O 4.495151 5.087522 5.114395 6.078997 3.173941 22 C 4.190594 5.123751 3.808338 4.534762 3.625009 23 O 5.114645 6.079116 4.495091 5.087103 4.681392 6 7 8 9 10 6 H 0.000000 7 C 2.199259 0.000000 8 C 3.506933 1.556102 0.000000 9 C 3.719698 2.546260 1.539491 0.000000 10 H 4.795319 3.506983 2.199262 1.077345 0.000000 11 H 2.506829 1.080267 2.192209 3.291498 4.183146 12 H 2.526365 1.083306 2.175686 3.264483 4.165606 13 H 4.182903 2.192175 1.080265 2.156915 2.506951 14 H 4.165746 2.175677 1.083305 2.147032 2.526222 15 O 3.988972 3.190078 3.189526 3.459347 3.988114 16 C 2.414974 2.744202 3.139381 2.746190 3.605512 17 C 3.605654 3.139760 2.744229 1.894832 2.414853 18 H 2.609267 3.606019 4.121671 3.546382 4.369308 19 H 4.369120 4.121903 3.606123 2.409668 2.609386 20 C 2.912771 2.905716 3.466833 3.624391 4.416670 21 O 3.028007 3.413976 4.315189 4.680613 5.535180 22 C 4.417370 3.467801 2.905953 2.656943 2.912261 23 O 5.536031 4.316575 3.414804 3.174007 3.027663 11 12 13 14 15 11 H 0.000000 12 H 1.737609 0.000000 13 H 2.338363 2.892962 0.000000 14 H 2.892874 2.287793 1.737608 0.000000 15 O 2.696303 4.221516 2.695175 4.220853 0.000000 16 C 2.878044 3.722855 3.431630 4.156728 2.341953 17 C 3.432340 4.156994 2.877979 3.722820 2.341891 18 H 3.768016 4.475075 4.492742 5.087777 3.223154 19 H 4.493364 5.087828 3.768209 4.475098 3.223210 20 C 2.462450 3.897343 3.381727 4.521754 1.394238 21 O 2.735158 4.225400 4.236450 5.300436 2.264396 22 C 3.383256 4.522674 2.462567 3.897374 1.394232 23 O 4.238469 5.301808 2.736237 4.225953 2.264408 16 17 18 19 20 16 C 0.000000 17 C 1.494879 0.000000 18 H 1.074396 2.232244 0.000000 19 H 2.232240 1.074393 2.561131 0.000000 20 C 1.497074 2.383001 2.177374 3.260498 0.000000 21 O 2.433326 3.551828 2.800287 4.394512 1.190639 22 C 2.383064 1.497066 3.260389 2.177354 2.299601 23 O 3.551890 2.433337 4.394338 2.800182 3.422874 21 22 23 21 O 0.000000 22 C 3.422870 0.000000 23 O 4.478356 1.190640 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2263872 0.9245663 0.6957103 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2421973134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000230 0.000000 0.000192 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.658738662 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.20D-02 4.98D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.13D-03 1.54D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-05 1.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-06 1.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.82D-09 1.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.11D-11 1.14D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-13 6.16D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003685599 0.004205155 -0.005356064 2 1 0.003083288 -0.000588900 0.003445482 3 6 0.003692805 -0.004198270 -0.005360003 4 1 0.003082737 0.000588287 0.003445480 5 6 -0.046563211 0.012758842 -0.027756306 6 1 -0.001641430 0.000878115 -0.000863803 7 6 -0.000594829 0.000567437 -0.003363362 8 6 -0.000596922 -0.000559979 -0.003363472 9 6 -0.046535515 -0.012772491 -0.027769698 10 1 -0.001638906 -0.000878571 -0.000864383 11 1 0.000459415 0.000237761 0.001355517 12 1 0.001209117 -0.000604181 -0.002218574 13 1 0.000458852 -0.000238012 0.001354805 14 1 0.001207892 0.000608072 -0.002217152 15 8 -0.000865637 -0.000002874 -0.008400309 16 6 0.041158021 -0.015146784 0.035251830 17 6 0.041137570 0.015155551 0.035269883 18 1 -0.000357613 0.001461426 0.000841306 19 1 -0.000353371 -0.001459656 0.000842072 20 6 0.003941282 -0.001340420 0.004308376 21 8 -0.003956182 0.000579419 -0.001442553 22 6 0.003936593 0.001337417 0.004303160 23 8 -0.003949555 -0.000587344 -0.001442232 ------------------------------------------------------------------- Cartesian Forces: Max 0.046563211 RMS 0.013690022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006261 at pt 29 Maximum DWI gradient std dev = 0.002221058 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.52486 # 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 2.383092 -0.661957 -0.671035 2 1 0 3.045060 -1.237535 -1.287520 3 6 0 2.382472 0.664324 -0.670438 4 1 0 3.043902 1.241080 -1.286400 5 6 0 1.259868 -1.316626 0.019836 6 1 0 1.253674 -2.393497 -0.025784 7 6 0 1.004671 -0.778263 1.443353 8 6 0 1.003745 0.777418 1.443970 9 6 0 1.258583 1.317314 0.020940 10 1 0 1.251411 2.394223 -0.023667 11 1 0 0.068475 -1.169376 1.814862 12 1 0 1.782898 -1.146762 2.100364 13 1 0 0.067010 1.167076 1.815645 14 1 0 1.781410 1.146310 2.101424 15 8 0 -1.901806 -0.000601 0.382036 16 6 0 -0.172828 -0.752508 -1.013407 17 6 0 -0.173326 0.752922 -1.013040 18 1 0 -0.090419 -1.273892 -1.950359 19 1 0 -0.090961 1.274820 -1.949705 20 6 0 -1.363783 -1.150601 -0.192667 21 8 0 -1.762157 -2.239507 0.077026 22 6 0 -1.364711 1.149945 -0.192426 23 8 0 -1.764052 2.238478 0.077350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072169 0.000000 3 C 1.326281 2.106391 0.000000 4 H 2.106393 2.478615 1.072169 0.000000 5 C 1.472252 2.214124 2.379261 3.380960 0.000000 6 H 2.165679 2.477356 3.322655 4.243138 1.077854 7 C 2.526699 3.439737 2.906460 3.960778 1.543166 8 C 2.906483 3.960813 2.526737 3.439788 2.545344 9 C 2.379257 3.380950 1.472252 2.214117 2.633941 10 H 3.322653 4.243132 2.165678 2.477349 3.711114 11 H 3.434328 4.299940 3.859243 4.927605 2.159449 12 H 2.876789 3.616497 3.364055 4.331522 2.151978 13 H 3.859167 4.927531 3.434345 4.300005 3.288862 14 H 3.364279 4.331798 2.876944 3.616658 3.266660 15 O 4.461693 5.365530 4.461487 5.365210 3.443733 16 C 2.580339 3.265761 2.941870 3.794242 1.854304 17 C 2.941789 3.794109 2.580180 3.265514 2.721012 18 H 2.851209 3.204981 3.392649 4.073069 2.388885 19 H 3.392203 4.072473 2.850806 3.204446 3.524120 20 C 3.808764 4.543584 4.190065 5.132648 2.637474 21 O 4.497928 5.096594 5.115554 6.088647 3.160319 22 C 4.190237 5.132775 3.808636 4.543232 3.607970 23 O 5.115800 6.088768 4.497867 5.096179 4.667566 6 7 8 9 10 6 H 0.000000 7 C 2.197578 0.000000 8 C 3.503904 1.555682 0.000000 9 C 3.711109 2.545423 1.543193 0.000000 10 H 4.787721 3.503955 2.197579 1.077856 0.000000 11 H 2.508216 1.080486 2.191414 3.289094 4.180761 12 H 2.520899 1.083094 2.177247 3.266586 4.163239 13 H 4.180515 2.191381 1.080485 2.159486 2.508338 14 H 4.163382 2.177237 1.083092 2.151977 2.520753 15 O 3.981121 3.190417 3.189867 3.443160 3.980271 16 C 2.388128 2.724489 3.124692 2.720841 3.593043 17 C 3.593181 3.125071 2.724517 1.854189 2.388012 18 H 2.600786 3.600299 4.114187 3.524227 4.355194 19 H 4.355004 4.114414 3.600391 2.388831 2.600893 20 C 2.902364 2.902546 3.464250 3.607358 4.408353 21 O 3.021509 3.414297 4.315158 4.666797 5.528398 22 C 4.409047 3.465218 2.902784 2.637273 2.901862 23 O 5.529240 4.316540 3.415120 3.160387 3.021171 11 12 13 14 15 11 H 0.000000 12 H 1.738180 0.000000 13 H 2.336452 2.894682 0.000000 14 H 2.894592 2.293073 1.738179 0.000000 15 O 2.702043 4.224143 2.700915 4.223480 0.000000 16 C 2.868992 3.698090 3.427223 4.138445 2.345632 17 C 3.427933 4.138707 2.868926 3.698057 2.345565 18 H 3.770021 4.464732 4.490645 5.077210 3.215970 19 H 4.491266 5.077249 3.770201 4.464743 3.216034 20 C 2.466149 3.893534 3.384097 4.520054 1.393647 21 O 2.741619 4.225566 4.239511 5.302717 2.263897 22 C 3.385628 4.520973 2.466266 3.893564 1.393641 23 O 4.241529 5.304082 2.742692 4.226110 2.263910 16 17 18 19 20 16 C 0.000000 17 C 1.505430 0.000000 18 H 1.075412 2.234595 0.000000 19 H 2.234594 1.075408 2.548712 0.000000 20 C 1.500155 2.390313 2.173968 3.254216 0.000000 21 O 2.434374 3.559109 2.799538 4.387599 1.190442 22 C 2.390381 1.500144 3.254095 2.173950 2.300547 23 O 3.559177 2.434386 4.387413 2.799432 3.423300 21 22 23 21 O 0.000000 22 C 3.423296 0.000000 23 O 4.477986 1.190444 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297788 0.9274740 0.6966597 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.1477440980 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000260 0.000000 0.000210 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.668160551 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.19D-02 4.51D-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= 3.15D-03 1.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.10D-05 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-06 1.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.75D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.09D-11 1.18D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-13 6.23D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002723248 0.003197288 -0.004918540 2 1 0.003011050 -0.000630975 0.003631083 3 6 0.002730181 -0.003191817 -0.004921494 4 1 0.003010609 0.000630079 0.003631156 5 6 -0.044865972 0.012545851 -0.027619544 6 1 -0.001808994 0.000902619 -0.001006830 7 6 -0.000792135 0.000556923 -0.004288946 8 6 -0.000793891 -0.000548547 -0.004288747 9 6 -0.044836760 -0.012557411 -0.027631640 10 1 -0.001806301 -0.000903051 -0.001007405 11 1 0.000499480 0.000203001 0.001345406 12 1 0.001228957 -0.000585787 -0.002369648 13 1 0.000498862 -0.000203127 0.001344681 14 1 0.001227759 0.000589816 -0.002368109 15 8 -0.001453141 -0.000003258 -0.009080329 16 6 0.040117795 -0.013462043 0.035369724 17 6 0.040098708 0.013470335 0.035386345 18 1 0.000089062 0.001464445 0.001103714 19 1 0.000092850 -0.001462609 0.001104305 20 6 0.004636004 -0.001221171 0.005048526 21 8 -0.004122735 0.000747598 -0.001753441 22 6 0.004631201 0.001218057 0.005043385 23 8 -0.004115838 -0.000756216 -0.001753651 ------------------------------------------------------------------- Cartesian Forces: Max 0.044865972 RMS 0.013391694 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= -0.0001598337 Current lowest Hessian eigenvalue = 0.0002302338 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005896 at pt 29 Maximum DWI gradient std dev = 0.002033784 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.80539 # 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 2.383920 -0.660863 -0.672782 2 1 0 3.058654 -1.240668 -1.271107 3 6 0 2.383302 0.663232 -0.672187 4 1 0 3.057495 1.244209 -1.269986 5 6 0 1.243315 -1.311952 0.009503 6 1 0 1.245239 -2.389533 -0.030597 7 6 0 1.004343 -0.778055 1.441550 8 6 0 1.003417 0.777213 1.442167 9 6 0 1.242041 1.312636 0.010602 10 1 0 1.242989 2.390257 -0.028482 11 1 0 0.070762 -1.168575 1.820834 12 1 0 1.788515 -1.149336 2.089512 13 1 0 0.069294 1.166275 1.821613 14 1 0 1.787021 1.148902 2.090579 15 8 0 -1.902303 -0.000602 0.379374 16 6 0 -0.157953 -0.757246 -1.000057 17 6 0 -0.158458 0.757663 -0.999684 18 1 0 -0.089117 -1.267505 -1.945231 19 1 0 -0.089643 1.268441 -1.944574 20 6 0 -1.361906 -1.151041 -0.190632 21 8 0 -1.763342 -2.239270 0.076485 22 6 0 -1.362836 1.150384 -0.190393 23 8 0 -1.765234 2.238238 0.076809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072116 0.000000 3 C 1.324096 2.107046 0.000000 4 H 2.107049 2.484878 1.072116 0.000000 5 C 1.480003 2.222723 2.380257 3.385601 0.000000 6 H 2.167324 2.479361 3.320572 4.245519 1.078328 7 C 2.527324 3.434052 2.906324 3.956944 1.546904 8 C 2.906349 3.956981 2.527364 3.434107 2.544541 9 C 2.380252 3.385591 1.480001 2.222714 2.624589 10 H 3.320569 4.245512 2.167322 2.479352 3.702404 11 H 3.438981 4.300325 3.862449 4.929023 2.162489 12 H 2.867644 3.593794 3.356510 4.315738 2.156415 13 H 3.862374 4.928952 3.439000 4.300395 3.286895 14 H 3.356741 4.316021 2.867805 3.593965 3.268379 15 O 4.462588 5.373356 4.462384 5.373038 3.428026 16 C 2.564667 3.264005 2.929716 3.797076 1.813964 17 C 2.929636 3.796947 2.564511 3.263762 2.695688 18 H 2.846586 3.219259 3.385446 4.082380 2.366080 19 H 3.384994 4.081784 2.846174 3.218716 3.500518 20 C 3.808406 4.551572 4.189279 5.141335 2.617847 21 O 4.500284 5.105376 5.116609 6.098203 3.147125 22 C 4.189451 5.141464 3.808280 4.551225 3.590972 23 O 5.116851 6.098326 4.500222 5.104965 4.654004 6 7 8 9 10 6 H 0.000000 7 C 2.195930 0.000000 8 C 3.500827 1.555269 0.000000 9 C 3.702399 2.544622 1.546931 0.000000 10 H 4.779790 3.500878 2.195931 1.078330 0.000000 11 H 2.509568 1.080711 2.190737 3.287133 4.178441 12 H 2.515571 1.082880 2.178768 3.268304 4.160795 13 H 4.178193 2.190704 1.080710 2.162526 2.509689 14 H 4.160942 2.178758 1.082879 2.156413 2.515423 15 O 3.972668 3.190806 3.190256 3.427461 3.971828 16 C 2.360755 2.704221 3.109309 2.695520 3.579577 17 C 3.579711 3.109688 2.704250 1.813855 2.360646 18 H 2.589455 3.592423 4.104750 3.500628 4.339085 19 H 4.338893 4.104971 3.592506 2.366020 2.589553 20 C 2.890792 2.898667 3.461061 3.590367 4.399154 21 O 3.014234 3.414474 4.314999 4.653247 5.521011 22 C 4.399841 3.462030 2.898907 2.617654 2.890298 23 O 5.521844 4.316376 3.415293 3.147194 3.013902 11 12 13 14 15 11 H 0.000000 12 H 1.738745 0.000000 13 H 2.334851 2.896472 0.000000 14 H 2.896379 2.298239 1.738744 0.000000 15 O 2.708312 4.226855 2.707185 4.226192 0.000000 16 C 2.859882 3.672589 3.422484 4.119267 2.349063 17 C 3.423193 4.119524 2.859816 3.672558 2.348992 18 H 3.770755 4.451811 4.487482 5.064256 3.208813 19 H 4.488104 5.064284 3.770923 4.451811 3.208885 20 C 2.469582 3.888986 3.386357 4.517676 1.392998 21 O 2.748286 4.225627 4.242849 5.304843 2.263335 22 C 3.387891 4.518594 2.469700 3.889015 1.392992 23 O 4.244866 5.306201 2.749352 4.226162 2.263347 16 17 18 19 20 16 C 0.000000 17 C 1.514909 0.000000 18 H 1.076316 2.236107 0.000000 19 H 2.236110 1.076312 2.535947 0.000000 20 C 1.503245 2.397081 2.170754 3.247900 0.000000 21 O 2.435695 3.565865 2.799052 4.380637 1.190271 22 C 2.397154 1.503232 3.247769 2.170739 2.301424 23 O 3.565939 2.435708 4.380440 2.798947 3.423655 21 22 23 21 O 0.000000 22 C 3.423650 0.000000 23 O 4.477509 1.190273 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2334260 0.9305028 0.6976253 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.1386131000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000288 0.000000 0.000225 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.677298664 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.17D-02 4.55D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.17D-03 1.78D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.08D-05 1.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-06 1.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.81D-09 1.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.13D-11 1.20D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-13 6.08D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001724990 0.002327329 -0.004388277 2 1 0.002861671 -0.000643912 0.003746378 3 6 0.001731815 -0.002323427 -0.004390286 4 1 0.002861382 0.000642720 0.003746519 5 6 -0.042048880 0.011951930 -0.026658973 6 1 -0.001920661 0.000892121 -0.001120503 7 6 -0.000924821 0.000513834 -0.005190783 8 6 -0.000926234 -0.000504481 -0.005190190 9 6 -0.042018766 -0.011961067 -0.026669297 10 1 -0.001917835 -0.000892494 -0.001121034 11 1 0.000533402 0.000157548 0.001289646 12 1 0.001218622 -0.000541726 -0.002461841 13 1 0.000532729 -0.000157522 0.001288930 14 1 0.001217485 0.000545804 -0.002460209 15 8 -0.002032763 -0.000003636 -0.009625761 16 6 0.038002205 -0.011467110 0.034663136 17 6 0.037984952 0.011474722 0.034677773 18 1 0.000480814 0.001438250 0.001305667 19 1 0.000484067 -0.001436431 0.001306075 20 6 0.005273543 -0.001085551 0.005673697 21 8 -0.004196809 0.000911539 -0.002044353 22 6 0.005268770 0.001082336 0.005668757 23 8 -0.004189679 -0.000920777 -0.002045070 ------------------------------------------------------------------- Cartesian Forces: Max 0.042048880 RMS 0.012772177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005722 at pt 29 Maximum DWI gradient std dev = 0.001972930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.08592 # 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 2.384393 -0.660029 -0.674399 2 1 0 3.072190 -1.243999 -1.253406 3 6 0 2.383778 0.662399 -0.673805 4 1 0 3.071029 1.247533 -1.252284 5 6 0 1.227151 -1.307324 -0.000879 6 1 0 1.235952 -2.385464 -0.036135 7 6 0 1.003960 -0.777858 1.439294 8 6 0 1.003034 0.777020 1.439911 9 6 0 1.225889 1.308004 0.000216 10 1 0 1.233715 2.386186 -0.034023 11 1 0 0.073315 -1.167967 1.826782 12 1 0 1.794341 -1.151793 2.077761 13 1 0 0.071845 1.165667 1.827557 14 1 0 1.792841 1.151378 2.078837 15 8 0 -1.903000 -0.000603 0.376417 16 6 0 -0.143276 -0.761414 -0.986394 17 6 0 -0.143787 0.761833 -0.986015 18 1 0 -0.086072 -1.260904 -1.938963 19 1 0 -0.086584 1.261849 -1.938304 20 6 0 -1.359686 -1.151448 -0.188257 21 8 0 -1.764603 -2.238971 0.075830 22 6 0 -1.360618 1.150790 -0.188020 23 8 0 -1.766493 2.237937 0.076154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072070 0.000000 3 C 1.322429 2.108128 0.000000 4 H 2.108131 2.491532 1.072070 0.000000 5 C 1.487222 2.230920 2.381265 3.390161 0.000000 6 H 2.168738 2.481222 3.318674 4.247964 1.078752 7 C 2.527286 3.427170 2.905757 3.952160 1.550563 8 C 2.905783 3.952199 2.527328 3.427229 2.543736 9 C 2.381259 3.390150 1.487218 2.230909 2.615328 10 H 3.318670 4.247956 2.168734 2.481212 3.693664 11 H 3.443107 4.299603 3.865412 4.929662 2.165895 12 H 2.857338 3.569045 3.348111 4.298360 2.160241 13 H 3.865338 4.929594 3.443128 4.299678 3.285361 14 H 3.348349 4.298652 2.857506 3.569226 3.269624 15 O 4.463272 5.380973 4.463071 5.380657 3.412875 16 C 2.548869 3.262423 2.917355 3.799779 1.774071 17 C 2.917275 3.799654 2.548715 3.262184 2.670463 18 H 2.839608 3.231856 3.376372 4.090364 2.341555 19 H 3.375915 4.089769 2.839188 3.231307 3.475653 20 C 3.807356 4.559017 4.187998 5.149612 2.598295 21 O 4.502229 5.113844 5.117516 6.107613 3.134397 22 C 4.188167 5.149743 3.807233 4.558675 3.574059 23 O 5.117753 6.107737 4.502167 5.113439 4.640766 6 7 8 9 10 6 H 0.000000 7 C 2.194335 0.000000 8 C 3.497751 1.554878 0.000000 9 C 3.693660 2.543819 1.550590 0.000000 10 H 4.771651 3.497802 2.194336 1.078754 0.000000 11 H 2.510872 1.080940 2.190210 3.285605 4.176257 12 H 2.510438 1.082668 2.180215 3.269546 4.158272 13 H 4.176006 2.190178 1.080939 2.165930 2.510993 14 H 4.158423 2.180206 1.082666 2.160238 2.510288 15 O 3.963682 3.191277 3.190728 3.412320 3.962853 16 C 2.332981 2.683353 3.093180 2.670300 3.565179 17 C 3.565309 3.093557 2.683383 1.773970 2.332879 18 H 2.575488 3.582475 4.093419 3.475766 4.321100 19 H 4.320907 4.093636 3.582550 2.341491 2.575580 20 C 2.878067 2.894014 3.457219 3.573462 4.389120 21 O 3.006214 3.414502 4.314711 4.640021 5.513080 22 C 4.389799 3.458188 2.894255 2.598109 2.877583 23 O 5.513902 4.316084 3.415317 3.134468 3.005888 11 12 13 14 15 11 H 0.000000 12 H 1.739305 0.000000 13 H 2.333635 2.898313 0.000000 14 H 2.898217 2.303172 1.739303 0.000000 15 O 2.715164 4.229673 2.714039 4.229011 0.000000 16 C 2.850641 3.646341 3.417344 4.099142 2.352173 17 C 3.418053 4.099394 2.850574 3.646312 2.352097 18 H 3.770262 4.436433 4.483287 5.048974 3.201652 19 H 4.483909 5.048993 3.770419 4.436425 3.201732 20 C 2.472680 3.883648 3.388482 4.514549 1.392297 21 O 2.755145 4.225608 4.246487 5.306780 2.262697 22 C 3.390018 4.515465 2.472796 3.883677 1.392291 23 O 4.248502 5.308129 2.756204 4.226134 2.262710 16 17 18 19 20 16 C 0.000000 17 C 1.523247 0.000000 18 H 1.077103 2.236718 0.000000 19 H 2.236724 1.077099 2.522753 0.000000 20 C 1.506255 2.403222 2.167729 3.241521 0.000000 21 O 2.437252 3.572028 2.798834 4.373582 1.190128 22 C 2.403299 1.506241 3.241380 2.167716 2.302238 23 O 3.572107 2.437265 4.373374 2.798729 3.423936 21 22 23 21 O 0.000000 22 C 3.423931 0.000000 23 O 4.476909 1.190130 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2373530 0.9336611 0.6986076 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.2213220658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000314 0.000000 0.000239 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.685939164 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.15D-02 4.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-03 1.88D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.09D-05 1.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-06 2.00D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.92D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.21D-11 1.21D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.11D-13 6.23D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756209 0.001606075 -0.003783221 2 1 0.002643588 -0.000625662 0.003782613 3 6 0.000763090 -0.001603815 -0.003784328 4 1 0.002643489 0.000624172 0.003782817 5 6 -0.038198032 0.010975232 -0.024886465 6 1 -0.001960880 0.000844676 -0.001192314 7 6 -0.000967981 0.000440435 -0.006013021 8 6 -0.000969049 -0.000430084 -0.006011960 9 6 -0.038167707 -0.010981707 -0.024894610 10 1 -0.001957967 -0.000844956 -0.001192767 11 1 0.000559370 0.000105514 0.001190310 12 1 0.001178126 -0.000473725 -0.002485648 13 1 0.000558647 -0.000105313 0.001189622 14 1 0.001177083 0.000477754 -0.002483950 15 8 -0.002583553 -0.000004006 -0.010017356 16 6 0.034866550 -0.009266062 0.033112797 17 6 0.034851518 0.009272834 0.033125010 18 1 0.000780625 0.001389816 0.001432167 19 1 0.000783318 -0.001388090 0.001432390 20 6 0.005790977 -0.000939204 0.006154626 21 8 -0.004170559 0.001064404 -0.002302756 22 6 0.005786391 0.000935874 0.006149988 23 8 -0.004163252 -0.001074163 -0.002303943 ------------------------------------------------------------------- Cartesian Forces: Max 0.038198032 RMS 0.011846880 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 = 0.000005712 at pt 29 Maximum DWI gradient std dev = 0.002050254 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.36645 # 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 2.384497 -0.659406 -0.675877 2 1 0 3.085687 -1.247487 -1.234209 3 6 0 2.383885 0.661776 -0.675283 4 1 0 3.084526 1.251014 -1.233085 5 6 0 1.211447 -1.302793 -0.011239 6 1 0 1.225847 -2.381365 -0.042405 7 6 0 1.003549 -0.777681 1.436505 8 6 0 1.002622 0.776847 1.437122 9 6 0 1.210198 1.303471 -0.010146 10 1 0 1.223625 2.382086 -0.040294 11 1 0 0.076195 -1.167587 1.832638 12 1 0 1.800405 -1.154060 2.065051 13 1 0 0.074721 1.165289 1.833410 14 1 0 1.798901 1.153666 2.066136 15 8 0 -1.903933 -0.000605 0.373099 16 6 0 -0.128877 -0.764964 -0.972387 17 6 0 -0.129394 0.765387 -0.972003 18 1 0 -0.081498 -1.253997 -1.931653 19 1 0 -0.081997 1.254949 -1.930992 20 6 0 -1.357082 -1.151825 -0.185497 21 8 0 -1.765949 -2.238600 0.075040 22 6 0 -1.358016 1.151165 -0.185262 23 8 0 -1.767837 2.237562 0.075363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072027 0.000000 3 C 1.321183 2.109552 0.000000 4 H 2.109556 2.498501 1.072027 0.000000 5 C 1.493900 2.238637 2.382247 3.394593 0.000000 6 H 2.170000 2.482959 3.316971 4.250480 1.079118 7 C 2.526492 3.418879 2.904653 3.946236 1.554003 8 C 2.904680 3.946277 2.526536 3.418942 2.542885 9 C 2.382239 3.394581 1.493894 2.238624 2.606265 10 H 3.316965 4.250471 2.169995 2.482947 3.685014 11 H 3.446614 4.297555 3.868031 4.929335 2.169552 12 H 2.845792 3.542005 3.338733 4.279141 2.163325 13 H 3.867958 4.929269 3.446636 4.297635 3.284251 14 H 3.338979 4.279442 2.845968 3.542198 3.270287 15 O 4.463743 5.388364 4.463545 5.388051 3.398382 16 C 2.533004 3.261105 2.904795 3.802380 1.734801 17 C 2.904716 3.802257 2.532854 3.260871 2.645428 18 H 2.830484 3.243074 3.365526 4.097167 2.315616 19 H 3.365065 4.096574 2.830059 3.242523 3.449710 20 C 3.805569 4.565867 4.186152 5.157417 2.578855 21 O 4.503768 5.121993 5.118231 6.116837 3.122189 22 C 4.186320 5.157550 3.805449 4.565532 3.557293 23 O 5.118462 6.116963 4.503705 5.121595 4.627931 6 7 8 9 10 6 H 0.000000 7 C 2.192805 0.000000 8 C 3.494729 1.554528 0.000000 9 C 3.685011 2.542970 1.554029 0.000000 10 H 4.763452 3.494781 2.192805 1.079119 0.000000 11 H 2.512119 1.081172 2.189868 3.284501 4.174284 12 H 2.505547 1.082457 2.181549 3.270206 4.155657 13 H 4.174030 2.189837 1.081171 2.169586 2.512239 14 H 4.155812 2.181540 1.082455 2.163321 2.505395 15 O 3.954262 3.191885 3.191338 3.397838 3.953445 16 C 2.304972 2.661824 3.076233 2.645270 3.549927 17 C 3.550053 3.076610 2.661856 1.734708 2.304878 18 H 2.559173 3.570530 4.080231 3.449827 4.301358 19 H 4.301162 4.080445 3.570599 2.315550 2.559263 20 C 2.864221 2.888503 3.452662 3.556705 4.378317 21 O 2.997502 3.414380 4.314299 4.627199 5.504688 22 C 4.378987 3.453630 2.888746 2.578679 2.863748 23 O 5.505497 4.315666 3.415189 3.122263 2.997184 11 12 13 14 15 11 H 0.000000 12 H 1.739856 0.000000 13 H 2.332876 2.900176 0.000000 14 H 2.900077 2.307726 1.739854 0.000000 15 O 2.722685 4.232645 2.721560 4.231984 0.000000 16 C 2.841184 3.619331 3.411719 4.078000 2.354868 17 C 3.412428 4.078247 2.841114 3.619305 2.354789 18 H 3.768583 4.418732 4.478063 5.031406 3.194392 19 H 4.478685 5.031414 3.768730 4.418718 3.194480 20 C 2.475359 3.877460 3.390437 4.510583 1.391540 21 O 2.762194 4.225548 4.250458 5.308491 2.261968 22 C 3.391975 4.511496 2.475474 3.877489 1.391534 23 O 4.252471 5.309831 2.763244 4.226065 2.261981 16 17 18 19 20 16 C 0.000000 17 C 1.530351 0.000000 18 H 1.077770 2.236321 0.000000 19 H 2.236330 1.077765 2.508946 0.000000 20 C 1.509087 2.408632 2.164859 3.234990 0.000000 21 O 2.438997 3.577505 2.798863 4.366319 1.190013 22 C 2.408713 1.509072 3.234839 2.164848 2.302991 23 O 3.577588 2.439010 4.366101 2.798758 3.424137 21 22 23 21 O 0.000000 22 C 3.424131 0.000000 23 O 4.476162 1.190015 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415931 0.9369578 0.6996051 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.4032684635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000339 0.000000 0.000253 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.693873289 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.14D-02 4.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-03 1.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-05 1.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.04D-09 1.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.31D-11 1.18D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-13 6.41D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-15 4.34D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120887 0.001026220 -0.003111198 2 1 0.002363317 -0.000574121 0.003727543 3 6 -0.000113812 -0.001025611 -0.003111434 4 1 0.002363444 0.000572350 0.003727800 5 6 -0.033373684 0.009612357 -0.022320271 6 1 -0.001915728 0.000759330 -0.001211122 7 6 -0.000897390 0.000340369 -0.006692091 8 6 -0.000898113 -0.000329042 -0.006690505 9 6 -0.033343950 -0.009616018 -0.022325912 10 1 -0.001912788 -0.000759484 -0.001211464 11 1 0.000575261 0.000051185 0.001049974 12 1 0.001107474 -0.000383994 -0.002430639 13 1 0.000574499 -0.000050794 0.001049329 14 1 0.001106556 0.000387869 -0.002428906 15 8 -0.003092456 -0.000004363 -0.010226383 16 6 0.030749901 -0.006949621 0.030681069 17 6 0.030737446 0.006955439 0.030690551 18 1 0.000959725 0.001323048 0.001473054 19 1 0.000961879 -0.001321483 0.001473096 20 6 0.006118061 -0.000782638 0.006460849 21 8 -0.004034996 0.001197077 -0.002514165 22 6 0.006113841 0.000779161 0.006456593 23 8 -0.004027603 -0.001207237 -0.002515769 ------------------------------------------------------------------- Cartesian Forces: Max 0.033373684 RMS 0.010625410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005833 at pt 19 Maximum DWI gradient std dev = 0.002302948 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 3.64697 # 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 2.384208 -0.658954 -0.677193 2 1 0 3.099208 -1.251086 -1.213206 3 6 0 2.383599 0.661324 -0.676598 4 1 0 3.098047 1.254602 -1.212080 5 6 0 1.196313 -1.298441 -0.021490 6 1 0 1.214983 -2.377335 -0.049415 7 6 0 1.003152 -0.777534 1.433068 8 6 0 1.002225 0.776707 1.433686 9 6 0 1.195078 1.299118 -0.020400 10 1 0 1.212778 2.378055 -0.047307 11 1 0 0.079492 -1.167478 1.838322 12 1 0 1.806766 -1.156040 2.051291 13 1 0 0.078012 1.165183 1.839090 14 1 0 1.805256 1.155667 2.052385 15 8 0 -1.905169 -0.000606 0.369314 16 6 0 -0.114873 -0.767826 -0.957990 17 6 0 -0.115396 0.768251 -0.957603 18 1 0 -0.075683 -1.246625 -1.923384 19 1 0 -0.076171 1.247586 -1.922723 20 6 0 -1.354041 -1.152169 -0.182280 21 8 0 -1.767398 -2.238137 0.074080 22 6 0 -1.354977 1.151507 -0.182047 23 8 0 -1.769283 2.237096 0.074403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071987 0.000000 3 C 1.320278 2.111245 0.000000 4 H 2.111248 2.505689 1.071987 0.000000 5 C 1.499995 2.245760 2.383170 3.398842 0.000000 6 H 2.171180 2.484582 3.315489 4.253080 1.079416 7 C 2.524792 3.408880 2.902867 3.938905 1.557046 8 C 2.902897 3.938949 2.524839 3.408949 2.541938 9 C 2.383160 3.398828 1.499987 2.245746 2.597560 10 H 3.315483 4.253069 2.171174 2.484569 3.676624 11 H 3.449366 4.293890 3.870175 4.927789 2.173325 12 H 2.832870 3.512318 3.328202 4.257721 2.165491 13 H 3.870102 4.927726 3.449390 4.293977 3.283565 14 H 3.328457 4.258034 2.833056 3.512525 3.270232 15 O 4.464006 5.395540 4.463812 5.395232 3.384714 16 C 2.517162 3.260213 2.892061 3.804949 1.696406 17 C 2.891982 3.804830 2.517017 3.259986 2.620707 18 H 2.819470 3.253352 3.353031 4.103006 2.288636 19 H 3.352567 4.102415 2.819042 3.252802 3.422887 20 C 3.802986 4.572091 4.183666 5.164700 2.559600 21 O 4.504893 5.129837 5.118709 6.125847 3.110586 22 C 4.183831 5.164833 3.802869 4.571763 3.540778 23 O 5.118934 6.125973 4.504830 5.129448 4.615623 6 7 8 9 10 6 H 0.000000 7 C 2.191344 0.000000 8 C 3.491824 1.554242 0.000000 9 C 3.676621 2.542025 1.557072 0.000000 10 H 4.755391 3.491876 2.191344 1.079417 0.000000 11 H 2.513293 1.081404 2.189754 3.283821 4.172618 12 H 2.500947 1.082248 2.182712 3.270147 4.152922 13 H 4.172360 2.189723 1.081404 2.173356 2.513413 14 H 4.153082 2.182703 1.082247 2.165487 2.500793 15 O 3.944556 3.192729 3.192185 3.384183 3.943754 16 C 2.276959 2.639552 3.058367 2.620555 3.533918 17 C 3.534037 3.058743 2.639585 1.696323 2.276874 18 H 2.540881 3.556641 4.065179 3.423009 4.279966 19 H 4.279768 4.065388 3.556705 2.288572 2.540972 20 C 2.849310 2.882023 3.447303 3.540201 4.366837 21 O 2.988181 3.414112 4.313772 4.614908 5.495946 22 C 4.367495 3.448271 2.882268 2.559434 2.848849 23 O 5.496739 4.315132 3.414915 3.110664 2.987871 11 12 13 14 15 11 H 0.000000 12 H 1.740391 0.000000 13 H 2.332662 2.902015 0.000000 14 H 2.901912 2.311707 1.740389 0.000000 15 O 2.731017 4.235863 2.729893 4.235204 0.000000 16 C 2.831406 3.591543 3.405494 4.055747 2.357015 17 C 3.406204 4.055988 2.831334 3.591521 2.356934 18 H 3.765736 4.398847 4.471761 5.011554 3.186855 19 H 4.472385 5.011552 3.765873 4.398829 3.186950 20 C 2.477515 3.870343 3.392172 4.505662 1.390717 21 O 2.769451 4.225511 4.254808 5.309940 2.261125 22 C 3.393713 4.506572 2.477628 3.870372 1.390711 23 O 4.256819 5.311269 2.770491 4.226018 2.261139 16 17 18 19 20 16 C 0.000000 17 C 1.536077 0.000000 18 H 1.078318 2.234734 0.000000 19 H 2.234747 1.078313 2.494212 0.000000 20 C 1.511616 2.413168 2.162074 3.228145 0.000000 21 O 2.440865 3.582158 2.799082 4.358640 1.189921 22 C 2.413252 1.511600 3.227985 2.162066 2.303676 23 O 3.582243 2.440878 4.358411 2.798977 3.424241 21 22 23 21 O 0.000000 22 C 3.424235 0.000000 23 O 4.475234 1.189924 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2461951 0.9404025 0.7006115 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.6932957149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000363 0.000000 0.000267 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.700894710 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.13D-02 4.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-03 2.06D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.16D-05 1.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-06 2.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.17D-09 1.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.39D-11 1.11D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.35D-13 6.54D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-15 4.27D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838553 0.000572317 -0.002373133 2 1 0.002025424 -0.000486397 0.003563743 3 6 -0.000831192 -0.000573304 -0.002372509 4 1 0.002025812 0.000484381 0.003564045 5 6 -0.027633711 0.007865410 -0.018996269 6 1 -0.001772523 0.000636283 -0.001166929 7 6 -0.000686944 0.000218441 -0.007148726 8 6 -0.000687326 -0.000206218 -0.007146586 9 6 -0.027605534 -0.007866210 -0.018999205 10 1 -0.001769635 -0.000636284 -0.001167139 11 1 0.000578376 -0.000000747 0.000871604 12 1 0.001006332 -0.000275493 -0.002284248 13 1 0.000577592 0.000001337 0.000871014 14 1 0.001005567 0.000279094 -0.002282517 15 8 -0.003554428 -0.000004699 -0.010207016 16 6 0.025692889 -0.004612540 0.027320406 17 6 0.025683389 0.004617362 0.027327033 18 1 0.000997085 0.001236820 0.001421806 19 1 0.000998762 -0.001235471 0.001421679 20 6 0.006171319 -0.000612042 0.006553144 21 8 -0.003778861 0.001295905 -0.002658796 22 6 0.006167673 0.000608369 0.006549337 23 8 -0.003771515 -0.001306311 -0.002660739 ------------------------------------------------------------------- Cartesian Forces: Max 0.027633711 RMS 0.009118099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006019 at pt 19 Maximum DWI gradient std dev = 0.002816214 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 3.92746 # 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 2.383497 -0.658644 -0.678293 2 1 0 3.112871 -1.254722 -1.189935 3 6 0 2.382893 0.661013 -0.677698 4 1 0 3.111714 1.258225 -1.188806 5 6 0 1.181942 -1.294401 -0.031521 6 1 0 1.203461 -2.373521 -0.057184 7 6 0 1.002854 -0.777436 1.428804 8 6 0 1.001927 0.776616 1.429424 9 6 0 1.180723 1.295078 -0.030432 10 1 0 1.201277 2.374242 -0.055076 11 1 0 0.083352 -1.167697 1.843713 12 1 0 1.813527 -1.157584 2.036350 13 1 0 0.081868 1.165406 1.844478 14 1 0 1.812012 1.157236 2.037456 15 8 0 -1.906834 -0.000609 0.364890 16 6 0 -0.101455 -0.769884 -0.943138 17 6 0 -0.101982 0.770312 -0.942748 18 1 0 -0.069049 -1.238551 -1.914219 19 1 0 -0.069527 1.239521 -1.913559 20 6 0 -1.350502 -1.152468 -0.178481 21 8 0 -1.768979 -2.237558 0.072897 22 6 0 -1.351440 1.151805 -0.178250 23 8 0 -1.770861 2.236512 0.073219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071948 0.000000 3 C 1.319657 2.113124 0.000000 4 H 2.113128 2.512948 1.071948 0.000000 5 C 1.505403 2.252107 2.384003 3.402827 0.000000 6 H 2.172341 2.486098 3.314286 4.255770 1.079640 7 C 2.521933 3.396729 2.900171 3.929769 1.559447 8 C 2.900203 3.929817 2.521983 3.396804 2.540842 9 C 2.383992 3.402811 1.505392 2.252091 2.589480 10 H 3.314279 4.255759 2.172333 2.486083 3.668770 11 H 3.451133 4.288191 3.871638 4.924657 2.177029 12 H 2.818349 3.479460 3.316252 4.233563 2.166497 13 H 3.871567 4.924598 3.451160 4.288286 3.283319 14 H 3.316520 4.233890 2.818547 3.479682 3.269278 15 O 4.464100 5.402567 4.463910 5.402264 3.372177 16 C 2.501500 3.260041 2.879220 3.807628 1.659298 17 C 2.879141 3.807512 2.501360 3.259823 2.596504 18 H 2.806918 3.263353 3.339064 4.108208 2.261117 19 H 3.338598 4.107620 2.806491 3.262808 3.395438 20 C 3.799529 4.577684 4.180451 5.171419 2.540672 21 O 4.505587 5.137429 5.118901 6.134620 3.099739 22 C 4.180612 5.171552 3.799417 4.577367 3.524695 23 O 5.119120 6.134746 4.505524 5.137051 4.604059 6 7 8 9 10 6 H 0.000000 7 C 2.189952 0.000000 8 C 3.489123 1.554052 0.000000 9 C 3.668767 2.540929 1.559471 0.000000 10 H 4.747764 3.489176 2.189952 1.079641 0.000000 11 H 2.514372 1.081636 2.189924 3.283581 4.171389 12 H 2.496711 1.082042 2.183617 3.269187 4.150026 13 H 4.171126 2.189894 1.081636 2.177059 2.514491 14 H 4.150192 2.183609 1.082041 2.166492 2.496556 15 O 3.934819 3.194004 3.193463 3.371661 3.934036 16 C 2.249305 2.616422 3.039435 2.596360 3.517285 17 C 3.517398 3.039810 2.616458 1.659226 2.249230 18 H 2.521115 3.540821 4.048190 3.395565 4.257043 19 H 4.256842 4.048396 3.540880 2.261058 2.521209 20 C 2.833445 2.874422 3.441024 3.524132 4.354824 21 O 2.978391 3.413722 4.313158 4.603361 5.487030 22 C 4.355468 3.441990 2.874669 2.540517 2.833000 23 O 5.487805 4.314509 3.414519 3.099821 2.978092 11 12 13 14 15 11 H 0.000000 12 H 1.740895 0.000000 13 H 2.333104 2.903747 0.000000 14 H 2.903638 2.314821 1.740893 0.000000 15 O 2.740412 4.239512 2.739289 4.238856 0.000000 16 C 2.821161 3.562978 3.398493 4.032256 2.358414 17 C 3.399204 4.032490 2.821086 3.562962 2.358331 18 H 3.761689 4.376945 4.464257 4.989381 3.178725 19 H 4.464881 4.989367 3.761815 4.376926 3.178828 20 C 2.479000 3.862199 3.393610 4.499623 1.389798 21 O 2.776963 4.225617 4.259612 5.311084 2.260134 22 C 3.395151 4.500527 2.479109 3.862229 1.389792 23 O 4.261618 5.312401 2.777990 4.226114 2.260148 16 17 18 19 20 16 C 0.000000 17 C 1.540196 0.000000 18 H 1.078748 2.231675 0.000000 19 H 2.231691 1.078743 2.478072 0.000000 20 C 1.513668 2.416607 2.159240 3.220715 0.000000 21 O 2.442751 3.585762 2.799358 4.350198 1.189846 22 C 2.416693 1.513651 3.220546 2.159234 2.304273 23 O 3.585849 2.442762 4.349958 2.799253 3.424214 21 22 23 21 O 0.000000 22 C 3.424207 0.000000 23 O 4.474070 1.189849 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512339 0.9439999 0.7016102 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.1015183587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000389 0.000000 0.000284 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.706803070 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-02 4.96D-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= 3.32D-03 2.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.24D-05 1.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-06 2.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.32D-09 9.93D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.44D-11 1.01D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.34D-13 6.51D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311210 0.000226753 -0.001567944 2 1 0.001632611 -0.000358421 0.003266022 3 6 -0.001303545 -0.000229199 -0.001566452 4 1 0.001633284 0.000356221 0.003266358 5 6 -0.021079816 0.005760264 -0.014997078 6 1 -0.001520058 0.000478053 -0.001050925 7 6 -0.000306855 0.000081303 -0.007273199 8 6 -0.000306905 -0.000068356 -0.007270519 9 6 -0.021054378 -0.005758316 -0.014997310 10 1 -0.001517326 -0.000477884 -0.001050994 11 1 0.000564917 -0.000044438 0.000659177 12 1 0.000873858 -0.000153201 -0.002030710 13 1 0.000564138 0.000045223 0.000658651 14 1 0.000873273 0.000156399 -0.002029029 15 8 -0.003973514 -0.000004996 -0.009883400 16 6 0.019780176 -0.002382936 0.022992114 17 6 0.019774057 0.002386822 0.022996027 18 1 0.000880246 0.001122601 0.001275556 19 1 0.000881536 -0.001121515 0.001275288 20 6 0.005843390 -0.000421335 0.006372559 21 8 -0.003387766 0.001338734 -0.002705643 22 6 0.005840563 0.000417408 0.006369266 23 8 -0.003380677 -0.001349183 -0.002707816 ------------------------------------------------------------------- Cartesian Forces: Max 0.022996027 RMS 0.007349049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.003792232 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28044 NET REACTION COORDINATE UP TO THIS POINT = 4.20790 # 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 2.382339 -0.658454 -0.679056 2 1 0 3.126897 -1.258243 -1.163711 3 6 0 2.381741 0.660821 -0.678460 4 1 0 3.125746 1.261728 -1.162578 5 6 0 1.168705 -1.290918 -0.041164 6 1 0 1.191517 -2.370180 -0.065728 7 6 0 1.002838 -0.777413 1.423423 8 6 0 1.001911 0.776603 1.424046 9 6 0 1.167505 1.291597 -0.040073 10 1 0 1.189356 2.370903 -0.063620 11 1 0 0.088039 -1.168316 1.848597 12 1 0 1.820881 -1.158444 2.020079 13 1 0 0.086548 1.166032 1.849357 14 1 0 1.819361 1.158122 2.021199 15 8 0 -1.909203 -0.000611 0.359526 16 6 0 -0.088976 -0.770956 -0.927741 17 6 0 -0.089507 0.771386 -0.927349 18 1 0 -0.062308 -1.229433 -1.904199 19 1 0 -0.062776 1.230411 -1.903542 20 6 0 -1.346407 -1.152693 -0.173889 21 8 0 -1.770742 -2.236820 0.071397 22 6 0 -1.347346 1.152026 -0.173661 23 8 0 -1.772620 2.235768 0.071717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071916 0.000000 3 C 1.319275 2.115072 0.000000 4 H 2.115076 2.519972 1.071916 0.000000 5 C 1.509909 2.257365 2.384719 3.406403 0.000000 6 H 2.173530 2.487502 3.313463 4.258530 1.079782 7 C 2.517458 3.381728 2.896170 3.918193 1.560837 8 C 2.896206 3.918246 2.517512 3.381811 2.539547 9 C 2.384706 3.406386 1.509896 2.257348 2.582516 10 H 3.313454 4.258517 2.173521 2.487486 3.661948 11 H 3.451493 4.279807 3.872057 4.919345 2.180382 12 H 2.801884 3.442696 3.302484 4.205854 2.166011 13 H 3.871986 4.919290 3.451522 4.279911 3.283555 14 H 3.302767 4.206200 2.802096 3.442937 3.267184 15 O 4.464162 5.409639 4.463979 5.409345 3.361393 16 C 2.486343 3.261131 2.866456 3.810695 1.624236 17 C 2.866376 3.810579 2.486209 3.260923 2.573231 18 H 2.793437 3.274170 3.323984 4.113342 2.233848 19 H 3.323516 4.112756 2.793013 3.273635 3.367803 20 C 3.795130 4.582721 4.176423 5.177556 2.522402 21 O 4.505830 5.144898 5.118762 6.143137 3.089944 22 C 4.176579 5.177688 3.795023 4.582417 3.509422 23 O 5.118972 6.143262 4.505768 5.144534 4.593653 6 7 8 9 10 6 H 0.000000 7 C 2.188624 0.000000 8 C 3.486778 1.554017 0.000000 9 C 3.661946 2.539634 1.560860 0.000000 10 H 4.741084 3.486830 2.188625 1.079784 0.000000 11 H 2.515310 1.081866 2.190460 3.283823 4.170797 12 H 2.492989 1.081839 2.184119 3.267083 4.146917 13 H 4.170528 2.190431 1.081866 2.180409 2.515428 14 H 4.147091 2.184111 1.081838 2.166005 2.492833 15 O 3.925578 3.196136 3.195598 3.360895 3.924818 16 C 2.222667 2.592311 3.019251 2.573096 3.500302 17 C 3.500407 3.019623 2.592349 1.624178 2.222605 18 H 2.500672 3.523057 4.029138 3.367937 4.232826 19 H 4.232618 4.029341 3.523114 2.233797 2.500774 20 C 2.816919 2.865518 3.433682 3.508876 4.342578 21 O 2.968429 3.413297 4.312538 4.592978 5.478277 22 C 4.343203 3.434644 2.865766 2.522261 2.816492 23 O 5.479029 4.313878 3.414085 3.090031 2.968144 11 12 13 14 15 11 H 0.000000 12 H 1.741334 0.000000 13 H 2.334349 2.905210 0.000000 14 H 2.905095 2.316567 1.741331 0.000000 15 O 2.751335 4.244000 2.750214 4.243349 0.000000 16 C 2.810211 3.533744 3.390429 4.007411 2.358752 17 C 3.391142 4.007637 2.810131 3.533734 2.358669 18 H 3.756304 4.353321 4.455289 4.964862 3.169459 19 H 4.455915 4.964835 3.756420 4.353304 3.169571 20 C 2.479583 3.852952 3.394610 4.492256 1.388727 21 O 2.784818 4.226111 4.264983 5.311893 2.258942 22 C 3.396152 4.493154 2.479688 3.852984 1.388720 23 O 4.266983 5.313195 2.785830 4.226598 2.258956 16 17 18 19 20 16 C 0.000000 17 C 1.542342 0.000000 18 H 1.079066 2.226713 0.000000 19 H 2.226733 1.079060 2.459843 0.000000 20 C 1.514974 2.418590 2.156101 3.212256 0.000000 21 O 2.444457 3.587945 2.799385 4.340417 1.189772 22 C 2.418676 1.514956 3.212076 2.156097 2.304719 23 O 3.588031 2.444467 4.340165 2.799279 3.423982 21 22 23 21 O 0.000000 22 C 3.423974 0.000000 23 O 4.472589 1.189775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568235 0.9477290 0.7025550 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.6350236472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000418 0.000000 0.000306 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.711419968 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.10D-02 5.10D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-03 2.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.35D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-06 2.72D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.52D-09 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.52D-11 8.71D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.34D-13 6.40D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001416855 -0.000026081 -0.000705818 2 1 0.001186603 -0.000186252 0.002798320 3 6 -0.001408995 0.000022443 -0.000703450 4 1 0.001187566 0.000183971 0.002798680 5 6 -0.013960559 0.003392593 -0.010520082 6 1 -0.001151916 0.000293004 -0.000857101 7 6 0.000273092 -0.000059758 -0.006898123 8 6 0.000273347 0.000073090 -0.006895016 9 6 -0.013939261 -0.003388275 -0.010517941 10 1 -0.001149479 -0.000292665 -0.000857047 11 1 0.000529027 -0.000071335 0.000420563 12 1 0.000709332 -0.000027965 -0.001651979 13 1 0.000528294 0.000072294 0.000420106 14 1 0.000708943 0.000030616 -0.001650416 15 8 -0.004364433 -0.000005211 -0.009127557 16 6 0.013242851 -0.000474994 0.017715370 17 6 0.013240509 0.000478143 0.017717121 18 1 0.000611366 0.000961199 0.001037433 19 1 0.000612373 -0.000960402 0.001037082 20 6 0.004987952 -0.000207258 0.005822851 21 8 -0.002846239 0.001286294 -0.002600461 22 6 0.004986243 0.000203036 0.005820169 23 8 -0.002839759 -0.001296486 -0.002602705 ------------------------------------------------------------------- Cartesian Forces: Max 0.017717121 RMS 0.005384630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005911 at pt 28 Maximum DWI gradient std dev = 0.005733660 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28030 NET REACTION COORDINATE UP TO THIS POINT = 4.48820 # 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 2.380795 -0.658372 -0.679175 2 1 0 3.141654 -1.261258 -1.133685 3 6 0 2.380206 0.660734 -0.678576 4 1 0 3.140515 1.264719 -1.132545 5 6 0 1.157411 -1.288498 -0.050133 6 1 0 1.179837 -2.367819 -0.075004 7 6 0 1.003577 -0.777523 1.416462 8 6 0 1.002650 0.776727 1.417088 9 6 0 1.156230 1.289183 -0.049039 10 1 0 1.177704 2.368548 -0.072894 11 1 0 0.094064 -1.169402 1.852506 12 1 0 1.829194 -1.158177 2.002473 13 1 0 0.092565 1.167131 1.853260 14 1 0 1.827669 1.157885 2.003612 15 8 0 -1.912959 -0.000616 0.352665 16 6 0 -0.078180 -0.770788 -0.911727 17 6 0 -0.078711 0.771221 -0.911333 18 1 0 -0.056910 -1.218880 -1.893365 19 1 0 -0.057366 1.219866 -1.892711 20 6 0 -1.341812 -1.152760 -0.168153 21 8 0 -1.772785 -2.235875 0.069420 22 6 0 -1.342753 1.152088 -0.167927 23 8 0 -1.774658 2.234815 0.069739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071894 0.000000 3 C 1.319105 2.116832 0.000000 4 H 2.116837 2.525978 1.071894 0.000000 5 C 1.513084 2.260984 2.385303 3.409287 0.000000 6 H 2.174749 2.488775 3.313203 4.261219 1.079841 7 C 2.510502 3.362829 2.890134 3.903165 1.560660 8 C 2.890175 3.903224 2.510562 3.362920 2.538078 9 C 2.385288 3.409269 1.513071 2.260967 2.577681 10 H 3.313193 4.261205 2.174739 2.488760 3.657173 11 H 3.449594 4.267736 3.870687 4.910839 2.182870 12 H 2.783039 3.401273 3.286347 4.173527 2.163670 13 H 3.870619 4.910790 3.449628 4.267852 3.284344 14 H 3.286652 4.173900 2.783269 3.401538 3.263725 15 O 4.464713 5.417339 4.464539 5.417059 3.353812 16 C 2.472504 3.264530 2.854343 3.814715 1.592812 17 C 2.854261 3.814599 2.472379 3.264337 2.551882 18 H 2.780438 3.287814 3.308806 4.119544 2.208376 19 H 3.308335 4.118960 2.780020 3.287295 3.341057 20 C 3.789904 4.587537 4.171656 5.183196 2.505687 21 O 4.505679 5.152577 5.118318 6.151374 3.081860 22 C 4.171805 5.183323 3.789805 4.587251 3.495877 23 O 5.118515 6.151494 4.505619 5.152233 4.585317 6 7 8 9 10 6 H 0.000000 7 C 2.187368 0.000000 8 C 3.485097 1.554251 0.000000 9 C 3.657170 2.538163 1.560681 0.000000 10 H 4.736367 3.485149 2.187369 1.079842 0.000000 11 H 2.516029 1.082089 2.191469 3.284617 4.171154 12 H 2.490142 1.081642 2.183966 3.263611 4.143595 13 H 4.170879 2.191441 1.082089 2.182894 2.516148 14 H 4.143780 2.183959 1.081641 2.163665 2.489988 15 O 3.918155 3.200223 3.199693 3.353337 3.917427 16 C 2.198459 2.567237 2.997728 2.551760 3.483721 17 C 3.483814 2.998096 2.567277 1.592769 2.198411 18 H 2.481137 3.503481 4.008018 3.341201 4.208090 19 H 4.207875 4.008215 3.503537 2.208335 2.481250 20 C 2.800672 2.855286 3.425261 3.495353 4.330894 21 O 2.959096 3.413136 4.312195 4.584670 5.470498 22 C 4.331494 3.426215 2.855535 2.505563 2.800270 23 O 5.471219 4.313518 3.413914 3.081953 2.958829 11 12 13 14 15 11 H 0.000000 12 H 1.741635 0.000000 13 H 2.336533 2.906063 0.000000 14 H 2.905939 2.316063 1.741631 0.000000 15 O 2.764729 4.250356 2.763610 4.249711 0.000000 16 C 2.798132 3.504384 3.380804 3.981361 2.357597 17 C 3.381519 3.981576 2.798045 3.504382 2.357517 18 H 3.749238 4.328813 4.444388 4.938327 3.158122 19 H 4.445017 4.938285 3.749341 4.328802 3.158245 20 C 2.478927 3.842776 3.394914 4.483442 1.387406 21 O 2.793186 4.227574 4.271073 5.312436 2.257490 22 C 3.396455 4.484329 2.479024 3.842810 1.387399 23 O 4.273064 5.313719 2.794176 4.228050 2.257505 16 17 18 19 20 16 C 0.000000 17 C 1.542009 0.000000 18 H 1.079283 2.219316 0.000000 19 H 2.219339 1.079278 2.438746 0.000000 20 C 1.515114 2.418562 2.152139 3.202070 0.000000 21 O 2.445570 3.588090 2.798397 4.328367 1.189671 22 C 2.418643 1.515096 3.201877 2.152137 2.304848 23 O 3.588170 2.445577 4.328099 2.798289 3.423392 21 22 23 21 O 0.000000 22 C 3.423384 0.000000 23 O 4.470691 1.189674 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631061 0.9514424 0.7033025 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2714087021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000457 0.000000 0.000336 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.714632605 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.10D-02 5.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-03 2.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.53D-05 1.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.83D-09 1.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.66D-11 8.68D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.44D-13 6.33D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 4.58D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980270 -0.000193742 0.000144056 2 1 0.000695210 0.000023910 0.002116627 3 6 -0.000972580 0.000189447 0.000147239 4 1 0.000696400 -0.000026109 0.002117004 5 6 -0.006913860 0.001046146 -0.006025276 6 1 -0.000682325 0.000104833 -0.000590227 7 6 0.001053698 -0.000180829 -0.005758899 8 6 0.001054205 0.000193851 -0.005755683 9 6 -0.006898086 -0.001040307 -0.006021606 10 1 -0.000680361 -0.000104360 -0.000590110 11 1 0.000461612 -0.000068056 0.000178108 12 1 0.000516529 0.000073188 -0.001139681 13 1 0.000460988 0.000069128 0.000177722 14 1 0.000516335 -0.000071226 -0.001138336 15 8 -0.004744234 -0.000005230 -0.007735306 16 6 0.006707547 0.000733399 0.011706464 17 6 0.006708942 -0.000730671 0.011707153 18 1 0.000231604 0.000721312 0.000725321 19 1 0.000232411 -0.000720796 0.000724995 20 6 0.003421339 0.000011565 0.004748347 21 8 -0.002155702 0.001065101 -0.002241170 22 6 0.003421058 -0.000016022 0.004746485 23 8 -0.002150461 -0.001074528 -0.002243227 ------------------------------------------------------------------- Cartesian Forces: Max 0.011707153 RMS 0.003395996 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 = 0.000004794 at pt 28 Maximum DWI gradient std dev = 0.010007267 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27982 NET REACTION COORDINATE UP TO THIS POINT = 4.76801 # 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 2.379529 -0.658380 -0.677913 2 1 0 3.157541 -1.262757 -1.100147 3 6 0 2.378954 0.660733 -0.677307 4 1 0 3.156428 1.266183 -1.098996 5 6 0 1.149952 -1.288177 -0.057910 6 1 0 1.170673 -2.367471 -0.084569 7 6 0 1.006494 -0.777881 1.407512 8 6 0 1.005568 0.777109 1.408144 9 6 0 1.148796 1.288874 -0.056809 10 1 0 1.168576 2.368211 -0.082457 11 1 0 0.102475 -1.170763 1.854450 12 1 0 1.839219 -1.156261 1.984527 13 1 0 0.100965 1.168515 1.855195 14 1 0 1.837689 1.156003 1.985691 15 8 0 -1.920117 -0.000623 0.343310 16 6 0 -0.070674 -0.769317 -0.895406 17 6 0 -0.071200 0.769756 -0.895011 18 1 0 -0.056072 -1.207122 -1.881977 19 1 0 -0.056513 1.208117 -1.881327 20 6 0 -1.337560 -1.152478 -0.160912 21 8 0 -1.775331 -2.234782 0.066797 22 6 0 -1.338499 1.151799 -0.160688 23 8 0 -1.777198 2.233710 0.067114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071847 0.000000 3 C 1.319113 2.117736 0.000000 4 H 2.117740 2.528941 1.071848 0.000000 5 C 1.514235 2.262149 2.385864 3.410947 0.000000 6 H 2.175864 2.489867 3.313804 4.263300 1.079822 7 C 2.499701 3.339231 2.880925 3.883683 1.558347 8 C 2.880977 3.883756 2.499767 3.339332 2.536842 9 C 2.385848 3.410928 1.514222 2.262135 2.577052 10 H 3.313793 4.263286 2.175855 2.489854 3.656518 11 H 3.443889 4.251063 3.866074 4.897773 2.183601 12 H 2.761957 3.356267 3.267742 4.136591 2.159639 13 H 3.866010 4.897733 3.443929 4.251193 3.285678 14 H 3.268082 4.137004 2.762213 3.356562 3.259341 15 O 4.467940 5.427629 4.467780 5.427370 3.353221 16 C 2.462337 3.272120 2.844870 3.820850 1.568611 17 C 2.844780 3.820727 2.462222 3.271946 2.535160 18 H 2.771830 3.307818 3.296887 4.129219 2.188215 19 H 3.296409 4.128632 2.771424 3.307325 3.318417 20 C 3.785257 4.593501 4.167358 5.189012 2.493338 21 O 4.505829 5.161377 5.118181 6.159389 3.077156 22 C 4.167493 5.189127 3.785168 4.593242 3.486608 23 O 5.118361 6.159499 4.505776 5.161064 4.581214 6 7 8 9 10 6 H 0.000000 7 C 2.186335 0.000000 8 C 3.484800 1.554990 0.000000 9 C 3.656516 2.536920 1.558366 0.000000 10 H 4.735683 3.484849 2.186337 1.079823 0.000000 11 H 2.516535 1.082294 2.192937 3.285957 4.172831 12 H 2.489004 1.081457 2.182913 3.259206 4.140542 13 H 4.172548 2.192911 1.082294 2.183620 2.516657 14 H 4.140743 2.182906 1.081456 2.159638 2.488855 15 O 3.916380 3.209627 3.209108 3.352778 3.915696 16 C 2.180021 2.542400 2.975916 2.535055 3.469973 17 C 3.470051 2.976275 2.542441 1.568584 2.179988 18 H 2.466169 3.483394 3.986119 3.318575 4.185814 19 H 4.185589 3.986305 3.483447 2.188185 2.466292 20 C 2.788058 2.845148 3.416942 3.486116 4.322283 21 O 2.952873 3.414473 4.313246 4.580605 5.465932 22 C 4.322846 3.417881 2.845396 2.493234 2.787689 23 O 5.466609 4.314543 3.415236 3.077257 2.952634 11 12 13 14 15 11 H 0.000000 12 H 1.741669 0.000000 13 H 2.339279 2.905656 0.000000 14 H 2.905518 2.312264 1.741665 0.000000 15 O 2.782741 4.261655 2.781628 4.261022 0.000000 16 C 2.784394 3.477274 3.369045 3.955936 2.354941 17 C 3.369764 3.956132 2.784292 3.477282 2.354870 18 H 3.739966 4.306340 4.431113 4.912183 3.143597 19 H 4.431746 4.912118 3.740049 4.306338 3.143736 20 C 2.477038 3.833386 3.394268 4.474282 1.385779 21 O 2.802497 4.231533 4.278000 5.313519 2.255856 22 C 3.395803 4.475152 2.477120 3.833423 1.385774 23 O 4.279974 5.314776 2.803457 4.231998 2.255870 16 17 18 19 20 16 C 0.000000 17 C 1.539073 0.000000 18 H 1.079448 2.209610 0.000000 19 H 2.209635 1.079442 2.415239 0.000000 20 C 1.513702 2.416103 2.146453 3.189564 0.000000 21 O 2.445256 3.585580 2.794576 4.313128 1.189485 22 C 2.416171 1.513682 3.189351 2.146452 2.304277 23 O 3.585644 2.445256 4.312835 2.794462 3.422214 21 22 23 21 O 0.000000 22 C 3.422207 0.000000 23 O 4.468492 1.189488 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2699859 0.9543619 0.7033362 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.8080679866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000521 0.000000 0.000368 Rot= 1.000000 0.000000 0.000074 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) = -605.716496188 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= 8.10D-02 5.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-03 2.28D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.80D-05 1.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 3.14D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.31D-09 1.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.96D-11 8.97D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.66D-13 6.54D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101971 -0.000257609 0.000688338 2 1 0.000219810 0.000205168 0.001225613 3 6 0.000108612 0.000253719 0.000691927 4 1 0.000220954 -0.000207041 0.001226019 5 6 -0.001444520 -0.000546394 -0.002442735 6 1 -0.000207082 -0.000027026 -0.000295087 7 6 0.001855618 -0.000230165 -0.003568394 8 6 0.001856328 0.000241421 -0.003565767 9 6 -0.001434727 0.000552080 -0.002439090 10 1 -0.000205755 0.000027514 -0.000295027 11 1 0.000354362 -0.000023526 0.000001108 12 1 0.000323743 0.000092618 -0.000556355 13 1 0.000353935 0.000024565 0.000000801 14 1 0.000323699 -0.000091409 -0.000555362 15 8 -0.005011008 -0.000004722 -0.005556334 16 6 0.001684500 0.000783240 0.005791603 17 6 0.001688077 -0.000780803 0.005792696 18 1 -0.000102857 0.000389768 0.000397539 19 1 -0.000102274 -0.000389450 0.000397393 20 6 0.001131876 0.000132598 0.002991891 21 8 -0.001425582 0.000567276 -0.001460348 22 6 0.001132995 -0.000136850 0.002991338 23 8 -0.001422677 -0.000574970 -0.001461767 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792696 RMS 0.001764686 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 = 0.000002357 at pt 33 Maximum DWI gradient std dev = 0.019983921 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27779 NET REACTION COORDINATE UP TO THIS POINT = 5.04580 # 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 2.381308 -0.658432 -0.674927 2 1 0 3.173140 -1.261800 -1.071456 3 6 0 2.380755 0.660771 -0.674310 4 1 0 3.172071 1.265180 -1.070282 5 6 0 1.149271 -1.290461 -0.063395 6 1 0 1.168857 -2.369670 -0.092346 7 6 0 1.014715 -0.778564 1.398926 8 6 0 1.013794 0.777830 1.399565 9 6 0 1.148145 1.291176 -0.062284 10 1 0 1.166808 2.370429 -0.090234 11 1 0 0.114679 -1.171244 1.854414 12 1 0 1.852230 -1.153933 1.970692 13 1 0 0.113161 1.169034 1.855146 14 1 0 1.850695 1.153715 1.971889 15 8 0 -1.934915 -0.000635 0.330601 16 6 0 -0.068368 -0.767763 -0.881277 17 6 0 -0.068882 0.768209 -0.880876 18 1 0 -0.062589 -1.197627 -1.871659 19 1 0 -0.063013 1.198635 -1.871007 20 6 0 -1.337296 -1.151893 -0.153699 21 8 0 -1.778930 -2.234336 0.064348 22 6 0 -1.338230 1.151200 -0.153474 23 8 0 -1.780794 2.233245 0.064662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071581 0.000000 3 C 1.319203 2.117044 0.000000 4 H 2.117049 2.526980 1.071581 0.000000 5 C 1.513720 2.261207 2.386854 3.411282 0.000000 6 H 2.176643 2.490619 3.315260 4.263960 1.079775 7 C 2.486538 3.315886 2.869852 3.863685 1.555161 8 C 2.869924 3.863782 2.486613 3.315994 2.537013 9 C 2.386838 3.411264 1.513709 2.261198 2.581637 10 H 3.315249 4.263948 2.176636 2.490612 3.661030 11 H 3.434843 4.233568 3.858214 4.882382 2.182335 12 H 2.743127 3.318298 3.250926 4.103853 2.156456 13 H 3.858160 4.882359 3.434888 4.233710 3.286859 14 H 3.251317 4.104330 2.743415 3.318624 3.257050 15 O 4.480353 5.445046 4.480213 5.444820 3.366167 16 C 2.460781 3.284450 2.842841 3.830016 1.557172 17 C 2.842737 3.829878 2.460677 3.284301 2.527903 18 H 2.774082 3.333825 3.295029 4.143748 2.178770 19 H 3.294542 4.143151 2.773695 3.333370 3.306461 20 C 3.787242 4.604171 4.169015 5.197765 2.492061 21 O 4.509721 5.172898 5.121546 6.168177 3.079217 22 C 4.169130 5.197857 3.787168 4.603949 3.486758 23 O 5.121707 6.168271 4.509684 5.172632 4.584559 6 7 8 9 10 6 H 0.000000 7 C 2.186153 0.000000 8 C 3.486631 1.556395 0.000000 9 C 3.661028 2.537077 1.555177 0.000000 10 H 4.740100 3.486673 2.186158 1.079776 0.000000 11 H 2.517417 1.082466 2.194124 3.287140 4.175174 12 H 2.490208 1.081318 2.181942 3.256883 4.139849 13 H 4.174883 2.194101 1.082466 2.182349 2.517543 14 H 4.140073 2.181938 1.081317 2.156462 2.490069 15 O 3.927417 3.232153 3.231652 3.365767 3.926796 16 C 2.172382 2.524383 2.960096 2.527821 3.464052 17 C 3.464110 2.960437 2.524419 1.557158 2.172361 18 H 2.460915 3.468850 3.970130 3.306638 4.173237 19 H 4.173001 3.970299 3.468895 2.178749 2.461038 20 C 2.787032 2.842882 3.415272 3.486310 4.322189 21 O 2.955049 3.421231 4.319173 4.583998 5.468558 22 C 4.322701 3.416180 2.843123 2.491981 2.786707 23 O 5.469179 4.320432 3.421976 3.079333 2.954855 11 12 13 14 15 11 H 0.000000 12 H 1.741523 0.000000 13 H 2.340279 2.904116 0.000000 14 H 2.903960 2.307649 1.741518 0.000000 15 O 2.809478 4.285144 2.808377 4.284529 0.000000 16 C 2.771337 3.459993 3.357402 3.938963 2.353961 17 C 3.358122 3.939129 2.771212 3.460008 2.353906 18 H 3.730381 4.293262 4.418263 4.895133 3.128632 19 H 4.418898 4.895036 3.730433 4.293267 3.128792 20 C 2.478130 3.832247 3.394995 4.471827 1.384590 21 O 2.814295 4.241078 4.286012 5.319001 2.254915 22 C 3.396513 4.472668 2.478187 3.832286 1.384588 23 O 4.287957 5.320225 2.815216 4.241534 2.254927 16 17 18 19 20 16 C 0.000000 17 C 1.535972 0.000000 18 H 1.079663 2.201409 0.000000 19 H 2.201435 1.079658 2.396261 0.000000 20 C 1.512318 2.413390 2.139709 3.177724 0.000000 21 O 2.443577 3.582316 2.787241 4.298286 1.189229 22 C 2.413434 1.512296 3.177484 2.139708 2.303093 23 O 3.582353 2.443566 4.297959 2.787115 3.421043 21 22 23 21 O 0.000000 22 C 3.421040 0.000000 23 O 4.467581 1.189230 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756285 0.9536726 0.7012909 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.3881149183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000648 0.000001 0.000341 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717395651 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-02 5.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 9.22D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 3.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.99D-09 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.43D-11 9.24D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.01D-13 6.94D-08. 5 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933213 -0.000151533 0.000398077 2 1 0.000013280 0.000158264 0.000424823 3 6 0.000937519 0.000149061 0.000400647 4 1 0.000013863 -0.000159504 0.000425233 5 6 0.000522326 -0.000499856 -0.000657139 6 1 0.000029467 -0.000032145 -0.000089518 7 6 0.002037785 -0.000151076 -0.001068025 8 6 0.002038812 0.000158582 -0.001066701 9 6 0.000527812 0.000503273 -0.000655395 10 1 0.000030214 0.000032436 -0.000089609 11 1 0.000237919 0.000014055 -0.000004556 12 1 0.000210920 0.000025382 -0.000161892 13 1 0.000237756 -0.000013270 -0.000004743 14 1 0.000210972 -0.000024753 -0.000161361 15 8 -0.004419754 -0.000003216 -0.003561379 16 6 -0.000011894 0.000189716 0.002055413 17 6 -0.000009402 -0.000188095 0.002057113 18 1 -0.000127724 0.000120328 0.000176253 19 1 -0.000127505 -0.000120088 0.000176317 20 6 -0.000637768 0.000025918 0.001081108 21 8 -0.001005544 -0.000017645 -0.000378333 22 6 -0.000636612 -0.000028759 0.001082174 23 8 -0.001005657 0.000012926 -0.000378506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004419754 RMS 0.000945515 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 = 0.000000153 at pt 18 Maximum DWI gradient std dev = 0.030706239 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27219 NET REACTION COORDINATE UP TO THIS POINT = 5.31800 # 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 2.386073 -0.658474 -0.673728 2 1 0 3.183478 -1.261036 -1.059370 3 6 0 2.385540 0.660796 -0.673100 4 1 0 3.182451 1.264375 -1.058175 5 6 0 1.153008 -1.292055 -0.065199 6 1 0 1.172785 -2.371216 -0.095416 7 6 0 1.027379 -0.779108 1.396081 8 6 0 1.026465 0.778413 1.396726 9 6 0 1.151911 1.292785 -0.064082 10 1 0 1.170782 2.371991 -0.093315 11 1 0 0.129517 -1.170883 1.857024 12 1 0 1.867890 -1.153572 1.963968 13 1 0 0.128001 1.168721 1.857744 14 1 0 1.866358 1.153390 1.965188 15 8 0 -1.954730 -0.000648 0.314697 16 6 0 -0.068547 -0.767296 -0.871605 17 6 0 -0.069051 0.767750 -0.871194 18 1 0 -0.068181 -1.192990 -1.864060 19 1 0 -0.068598 1.194016 -1.863398 20 6 0 -1.342126 -1.151911 -0.150364 21 8 0 -1.783640 -2.235007 0.064324 22 6 0 -1.343055 1.151205 -0.150129 23 8 0 -1.785509 2.233899 0.064641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071287 0.000000 3 C 1.319270 2.116447 0.000000 4 H 2.116451 2.525411 1.071287 0.000000 5 C 1.513995 2.261005 2.387950 3.411740 0.000000 6 H 2.177154 2.490902 3.316261 4.264174 1.079765 7 C 2.478853 3.303068 2.863465 3.852730 1.553782 8 C 2.863557 3.852852 2.478930 3.303176 2.537730 9 C 2.387936 3.411725 1.513986 2.261000 2.584841 10 H 3.316252 4.264164 2.177149 2.490900 3.664197 11 H 3.429186 4.223762 3.853078 4.873322 2.181091 12 H 2.733327 3.298923 3.242533 4.087528 2.155865 13 H 3.853035 4.873316 3.429233 4.223907 3.286908 14 H 3.242967 4.088057 2.733635 3.299264 3.257536 15 O 4.500254 5.466061 4.500132 5.465865 3.386752 16 C 2.464985 3.294647 2.846294 3.838160 1.554947 17 C 2.846180 3.838011 2.464893 3.294520 2.527025 18 H 2.779561 3.350439 3.297826 4.153877 2.176469 19 H 3.297339 4.153281 2.779195 3.350023 3.302482 20 C 3.796953 4.617282 4.177877 5.209064 2.500518 21 O 4.518482 5.184936 5.129476 6.178003 3.087043 22 C 4.177976 5.209138 3.796895 4.617093 3.493860 23 O 5.129630 6.178091 4.518469 5.184719 4.591742 6 7 8 9 10 6 H 0.000000 7 C 2.186439 0.000000 8 C 3.488275 1.557521 0.000000 9 C 3.664195 2.537780 1.553794 0.000000 10 H 4.743208 3.488308 2.186445 1.079767 0.000000 11 H 2.518180 1.082641 2.194572 3.287187 4.176124 12 H 2.491364 1.081285 2.182275 3.257342 4.141011 13 H 4.175830 2.194550 1.082643 2.181100 2.518310 14 H 4.141253 2.182273 1.081285 2.155876 2.491235 15 O 3.945774 3.266246 3.265769 3.386393 3.945214 16 C 2.171620 2.518650 2.955265 2.526963 3.463639 17 C 3.463682 2.955582 2.518677 1.554940 2.171605 18 H 2.460957 3.464112 3.964519 3.302670 4.168892 19 H 4.168653 3.964667 3.464145 2.176450 2.461073 20 C 2.795442 2.853950 3.424889 3.493452 4.328493 21 O 2.963868 3.434392 4.330437 4.591216 5.475206 22 C 4.328959 3.425760 2.854183 2.500460 2.795160 23 O 5.475784 4.331661 3.435126 3.087183 2.963726 11 12 13 14 15 11 H 0.000000 12 H 1.741746 0.000000 13 H 2.339604 2.903712 0.000000 14 H 2.903542 2.306962 1.741741 0.000000 15 O 2.844698 4.319925 2.843622 4.319333 0.000000 16 C 2.765417 3.455354 3.352035 3.934499 2.356427 17 C 3.352745 3.934637 2.765269 3.455371 2.356387 18 H 3.726398 4.289956 4.412255 4.889896 3.118931 19 H 4.412882 4.889774 3.726418 4.289962 3.119104 20 C 2.489116 3.843775 3.402808 4.481556 1.384548 21 O 2.829541 4.255798 4.296055 5.330760 2.254843 22 C 3.404294 4.482362 2.489150 3.843814 1.384548 23 O 4.297965 5.331954 2.830432 4.256256 2.254854 16 17 18 19 20 16 C 0.000000 17 C 1.535046 0.000000 18 H 1.079899 2.197791 0.000000 19 H 2.197816 1.079894 2.387006 0.000000 20 C 1.513315 2.413590 2.135738 3.171708 0.000000 21 O 2.443703 3.582116 2.783390 4.291348 1.189168 22 C 2.413616 1.513293 3.171453 2.135734 2.303116 23 O 3.582135 2.443688 4.291000 2.783249 3.421481 21 22 23 21 O 0.000000 22 C 3.421481 0.000000 23 O 4.468906 1.189168 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779311 0.9487115 0.6975593 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.6929463477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000779 0.000001 0.000264 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717888213 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-02 5.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.94D-03 2.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 9.66D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-08 1.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.92D-11 9.54D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-13 7.31D-08. 5 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558147 -0.000023335 -0.000084105 2 1 0.000032597 0.000025126 0.000065819 3 6 0.000560165 0.000021542 -0.000083423 4 1 0.000032835 -0.000025652 0.000065980 5 6 0.000503666 -0.000098442 0.000004958 6 1 0.000044846 -0.000005886 -0.000008699 7 6 0.001577239 -0.000051081 -0.000008992 8 6 0.001578556 0.000055232 -0.000008668 9 6 0.000506621 0.000099840 0.000005023 10 1 0.000045269 0.000005984 -0.000008850 11 1 0.000168945 0.000009263 0.000041655 12 1 0.000157421 -0.000000158 -0.000050873 13 1 0.000169025 -0.000008749 0.000041596 14 1 0.000157593 0.000000468 -0.000050722 15 8 -0.003004304 -0.000001716 -0.002901928 16 6 -0.000022208 0.000030606 0.001003722 17 6 -0.000021399 -0.000029702 0.001004832 18 1 -0.000031763 0.000038265 0.000083513 19 1 -0.000031764 -0.000038097 0.000083614 20 6 -0.000739564 -0.000024501 0.000219343 21 8 -0.000750664 -0.000105613 0.000182236 22 6 -0.000739262 0.000023230 0.000220719 23 8 -0.000751999 0.000103374 0.000183250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004304 RMS 0.000639096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 70 Maximum DWI gradient std dev = 0.013038315 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27611 NET REACTION COORDINATE UP TO THIS POINT = 5.59410 # 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 2.389216 -0.658501 -0.675622 2 1 0 3.187270 -1.261019 -1.059856 3 6 0 2.388696 0.660807 -0.674993 4 1 0 3.186269 1.264323 -1.058658 5 6 0 1.157078 -1.292530 -0.063926 6 1 0 1.177253 -2.371680 -0.094578 7 6 0 1.040730 -0.779337 1.397466 8 6 0 1.039830 0.778674 1.398111 9 6 0 1.156002 1.293269 -0.062812 10 1 0 1.175289 2.372464 -0.092493 11 1 0 0.144904 -1.170710 1.863125 12 1 0 1.884260 -1.153897 1.960843 13 1 0 0.143407 1.168598 1.863842 14 1 0 1.882748 1.153739 1.962067 15 8 0 -1.974058 -0.000658 0.295146 16 6 0 -0.068237 -0.767271 -0.863389 17 6 0 -0.068737 0.767733 -0.862970 18 1 0 -0.069096 -1.190082 -1.857327 19 1 0 -0.069519 1.191122 -1.856656 20 6 0 -1.347575 -1.152322 -0.149909 21 8 0 -1.788031 -2.235607 0.066376 22 6 0 -1.348502 1.151607 -0.149663 23 8 0 -1.789910 2.234488 0.066703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071239 0.000000 3 C 1.319309 2.116425 0.000000 4 H 2.116427 2.525342 1.071239 0.000000 5 C 1.514704 2.261537 2.388684 3.412419 0.000000 6 H 2.177487 2.491084 3.316694 4.264518 1.079774 7 C 2.476027 3.298194 2.861139 3.848692 1.553245 8 C 2.861238 3.848824 2.476104 3.298298 2.537949 9 C 2.388674 3.412409 1.514698 2.261533 2.585800 10 H 3.316687 4.264511 2.177483 2.491082 3.665151 11 H 3.427030 4.219948 3.851117 4.869918 2.180106 12 H 2.729716 3.291494 3.239636 4.081716 2.155853 13 H 3.851081 4.869923 3.427077 4.220092 3.286483 14 H 3.240082 4.082261 2.730028 3.291835 3.258140 15 O 4.518109 5.483051 4.518001 5.482877 3.406153 16 C 2.467015 3.298592 2.848056 3.841525 1.554489 17 C 2.847943 3.841378 2.466931 3.298478 2.527010 18 H 2.778904 3.353344 3.296126 4.154441 2.174923 19 H 3.295653 4.153861 2.778558 3.352956 3.299538 20 C 3.805764 4.626515 4.186033 5.217445 2.510047 21 O 4.526281 5.193442 5.136526 6.185376 3.095164 22 C 4.186128 5.217513 3.805721 4.626351 3.501299 23 O 5.136685 6.185469 4.526294 5.193266 4.598006 6 7 8 9 10 6 H 0.000000 7 C 2.186410 0.000000 8 C 3.488802 1.558012 0.000000 9 C 3.665149 2.537991 1.553254 0.000000 10 H 4.744145 3.488830 2.186416 1.079775 0.000000 11 H 2.518069 1.082827 2.194819 3.286753 4.176149 12 H 2.491508 1.081310 2.182787 3.257938 4.141744 13 H 4.175861 2.194800 1.082829 2.180111 2.518198 14 H 4.141992 2.182786 1.081310 2.155867 2.491386 15 O 3.962876 3.303088 3.302637 3.405827 3.962368 16 C 2.171737 2.518217 2.955020 2.526957 3.463896 17 C 3.463933 2.955319 2.518239 1.554486 2.171727 18 H 2.461066 3.463250 3.962776 3.299725 4.165917 19 H 4.165684 3.962912 3.463275 2.174905 2.461176 20 C 2.804398 2.870102 3.438723 3.500914 4.335004 21 O 2.972765 3.448827 4.342374 4.597498 5.480951 22 C 4.335438 3.439561 2.870333 2.510010 2.804154 23 O 5.481501 4.343569 3.449561 3.095329 2.972674 11 12 13 14 15 11 H 0.000000 12 H 1.742180 0.000000 13 H 2.339309 2.904128 0.000000 14 H 2.903955 2.307637 1.742175 0.000000 15 O 2.884021 4.357880 2.882989 4.357317 0.000000 16 C 2.764430 3.455143 3.351145 3.934441 2.358401 17 C 3.351835 3.934562 2.764272 3.455160 2.358369 18 H 3.726652 4.288979 4.410853 4.887839 3.110747 19 H 4.411462 4.887706 3.726654 4.288985 3.110926 20 C 2.506020 3.860056 3.415390 4.495926 1.384516 21 O 2.845795 4.271396 4.306965 5.343775 2.254316 22 C 3.416831 4.496702 2.506049 3.860101 1.384518 23 O 4.308830 5.344945 2.846673 4.271866 2.254324 16 17 18 19 20 16 C 0.000000 17 C 1.535005 0.000000 18 H 1.080130 2.195856 0.000000 19 H 2.195879 1.080125 2.381204 0.000000 20 C 1.514604 2.414641 2.133356 3.168303 0.000000 21 O 2.445029 3.583254 2.783611 4.288800 1.189238 22 C 2.414660 1.514584 3.168044 2.133350 2.303930 23 O 3.583265 2.445015 4.288446 2.783463 3.422436 21 22 23 21 O 0.000000 22 C 3.422438 0.000000 23 O 4.470096 1.189237 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785907 0.9431955 0.6941156 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.7576229807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000776 0.000001 0.000227 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718228756 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-02 5.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-03 2.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-04 1.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-08 1.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.39D-11 9.84D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.64D-13 7.60D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-15 5.15D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156144 -0.000001641 -0.000247729 2 1 0.000007265 -0.000000404 -0.000031378 3 6 0.000156966 0.000000337 -0.000248054 4 1 0.000007397 0.000000192 -0.000031422 5 6 0.000324601 -0.000027249 0.000198746 6 1 0.000029436 -0.000001682 0.000014016 7 6 0.001082690 -0.000019798 0.000218036 8 6 0.001084039 0.000022238 0.000217925 9 6 0.000326129 0.000027814 0.000198200 10 1 0.000029681 0.000001715 0.000013873 11 1 0.000122111 0.000006575 0.000046841 12 1 0.000105492 -0.000000467 -0.000022476 13 1 0.000122324 -0.000006216 0.000046834 14 1 0.000105699 0.000000603 -0.000022524 15 8 -0.001944879 -0.000000944 -0.002427947 16 6 0.000033989 0.000014068 0.000678369 17 6 0.000034138 -0.000013564 0.000678924 18 1 0.000000352 0.000018769 0.000051032 19 1 0.000000293 -0.000018667 0.000051079 20 6 -0.000494809 -0.000013071 0.000009106 21 8 -0.000396571 -0.000041724 0.000298412 22 6 -0.000494861 0.000012458 0.000010180 23 8 -0.000397625 0.000040658 0.000299956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427947 RMS 0.000459432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 72 Maximum DWI gradient std dev = 0.009808910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27914 NET REACTION COORDINATE UP TO THIS POINT = 5.87324 # 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 2.390165 -0.658528 -0.679150 2 1 0 3.186693 -1.261033 -1.066599 3 6 0 2.389653 0.660819 -0.678528 4 1 0 3.185707 1.264310 -1.065414 5 6 0 1.160570 -1.292814 -0.061138 6 1 0 1.181069 -2.371962 -0.091879 7 6 0 1.053253 -0.779439 1.400520 8 6 0 1.052372 0.778805 1.401161 9 6 0 1.159510 1.293558 -0.060033 10 1 0 1.179138 2.372752 -0.089815 11 1 0 0.159517 -1.170703 1.870649 12 1 0 1.899777 -1.154250 1.959285 13 1 0 0.158051 1.168644 1.871368 14 1 0 1.898300 1.154111 1.960497 15 8 0 -1.992438 -0.000667 0.273126 16 6 0 -0.067474 -0.767330 -0.855543 17 6 0 -0.067974 0.767797 -0.855118 18 1 0 -0.067795 -1.187604 -1.850797 19 1 0 -0.068230 1.188656 -1.850119 20 6 0 -1.352345 -1.152731 -0.150621 21 8 0 -1.790761 -2.236096 0.069758 22 6 0 -1.353272 1.152010 -0.150361 23 8 0 -1.792648 2.234968 0.070102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071255 0.000000 3 C 1.319347 2.116456 0.000000 4 H 2.116458 2.525344 1.071254 0.000000 5 C 1.515308 2.262108 2.389245 3.413009 0.000000 6 H 2.177764 2.491339 3.317015 4.264836 1.079781 7 C 2.475274 3.296995 2.860550 3.847740 1.552905 8 C 2.860649 3.847870 2.475348 3.297094 2.538037 9 C 2.389238 3.413002 1.515304 2.262106 2.586372 10 H 3.317010 4.264830 2.177761 2.491336 3.665724 11 H 3.426308 4.218931 3.850491 4.869043 2.179179 12 H 2.729022 3.289913 3.239214 4.080668 2.155861 13 H 3.850459 4.869050 3.426354 4.219069 3.286092 14 H 3.239649 4.081199 2.729326 3.290244 3.258634 15 O 4.532859 5.496069 4.532761 5.495912 3.423862 16 C 2.466361 3.298164 2.847527 3.841197 1.554125 17 C 2.847422 3.841059 2.466284 3.298058 2.527022 18 H 2.773850 3.348440 3.290886 4.148974 2.173207 19 H 3.290435 4.148422 2.773522 3.348072 3.296679 20 C 3.811818 4.631804 4.191681 5.222342 2.518406 21 O 4.530974 5.197798 5.140808 6.189240 3.101173 22 C 4.191776 5.222409 3.811786 4.631659 3.507781 23 O 5.140975 6.189342 4.531008 5.197653 4.602604 6 7 8 9 10 6 H 0.000000 7 C 2.186257 0.000000 8 C 3.488992 1.558245 0.000000 9 C 3.665723 2.538075 1.552913 0.000000 10 H 4.744715 3.489019 2.186263 1.079783 0.000000 11 H 2.517560 1.082992 2.195038 3.286351 4.176017 12 H 2.491313 1.081344 2.183185 3.258436 4.142206 13 H 4.175740 2.195020 1.082995 2.179182 2.517684 14 H 4.142446 2.183185 1.081344 2.155875 2.491196 15 O 3.978368 3.339720 3.339297 3.423564 3.977906 16 C 2.171840 2.519126 2.955893 2.526972 3.464173 17 C 3.464207 2.956179 2.519146 1.554124 2.171833 18 H 2.460927 3.463294 3.961915 3.296859 4.163176 19 H 4.162951 3.962042 3.463315 2.173190 2.461032 20 C 2.812145 2.886569 3.452756 3.507414 4.340638 21 O 2.979322 3.461386 4.352662 4.602109 5.485184 22 C 4.341047 3.453562 2.886802 2.518386 2.811935 23 O 5.485712 4.353827 3.462119 3.101358 2.979274 11 12 13 14 15 11 H 0.000000 12 H 1.742594 0.000000 13 H 2.339348 2.904682 0.000000 14 H 2.904514 2.308361 1.742590 0.000000 15 O 2.924375 4.395819 2.923401 4.395290 0.000000 16 C 2.765205 3.455871 3.351851 3.935262 2.359482 17 C 3.352512 3.935375 2.765049 3.455888 2.359457 18 H 3.728420 4.288261 4.411057 4.886218 3.102276 19 H 4.411639 4.886084 3.728414 4.288266 3.102457 20 C 2.524198 3.876597 3.429070 4.510547 1.384389 21 O 2.860394 4.284948 4.316935 5.355144 2.253702 22 C 3.430453 4.511294 2.524235 3.876654 1.384392 23 O 4.318739 5.356287 2.861264 4.285433 2.253708 16 17 18 19 20 16 C 0.000000 17 C 1.535127 0.000000 18 H 1.080352 2.194304 0.000000 19 H 2.194325 1.080347 2.376261 0.000000 20 C 1.515369 2.415441 2.131169 3.165334 0.000000 21 O 2.446053 3.584238 2.785045 4.287420 1.189308 22 C 2.415456 1.515353 3.165079 2.131163 2.304742 23 O 3.584249 2.446043 4.287070 2.784894 3.423316 21 22 23 21 O 0.000000 22 C 3.423319 0.000000 23 O 4.471064 1.189308 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785965 0.9384873 0.6913538 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.9356539510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000687 0.000001 0.000200 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718471013 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.11D-02 5.84D-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= 4.33D-03 2.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-04 1.47D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-06 3.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-08 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.85D-11 1.01D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-13 7.84D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-15 5.22D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010102 -0.000004619 -0.000219267 2 1 -0.000012495 0.000001355 -0.000036753 3 6 0.000010461 0.000003782 -0.000219815 4 1 -0.000012437 -0.000001487 -0.000036838 5 6 0.000188875 -0.000013425 0.000183050 6 1 0.000016858 -0.000001016 0.000014405 7 6 0.000679518 -0.000011486 0.000198095 8 6 0.000680699 0.000013256 0.000197864 9 6 0.000189722 0.000013751 0.000182370 10 1 0.000016996 0.000001034 0.000014272 11 1 0.000082679 0.000005841 0.000034243 12 1 0.000063887 0.000000781 -0.000013458 13 1 0.000082934 -0.000005572 0.000034238 14 1 0.000064051 -0.000000721 -0.000013589 15 8 -0.001226016 -0.000000565 -0.001856245 16 6 0.000025063 0.000016477 0.000449647 17 6 0.000025043 -0.000016317 0.000449928 18 1 0.000003375 0.000011545 0.000034086 19 1 0.000003307 -0.000011497 0.000034095 20 6 -0.000326310 -0.000004200 -0.000021527 21 8 -0.000119787 -0.000008665 0.000305098 22 6 -0.000326369 0.000003743 -0.000020675 23 8 -0.000120157 0.000008007 0.000306777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856245 RMS 0.000319777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 45 Maximum DWI gradient std dev = 0.014434508 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28007 NET REACTION COORDINATE UP TO THIS POINT = 6.15331 # 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 2.389997 -0.658554 -0.682978 2 1 0 3.184384 -1.261018 -1.074897 3 6 0 2.389490 0.660830 -0.682369 4 1 0 3.183410 1.264269 -1.073736 5 6 0 1.163394 -1.293057 -0.058073 6 1 0 1.184123 -2.372205 -0.088784 7 6 0 1.064430 -0.779497 1.403843 8 6 0 1.063573 0.778897 1.404477 9 6 0 1.162348 1.293807 -0.056984 10 1 0 1.182219 2.373000 -0.086753 11 1 0 0.172752 -1.170806 1.878129 12 1 0 1.913776 -1.154545 1.958214 13 1 0 0.171330 1.168816 1.878854 14 1 0 1.912345 1.154427 1.959401 15 8 0 -2.010339 -0.000677 0.249279 16 6 0 -0.066695 -0.767366 -0.848350 17 6 0 -0.067196 0.767835 -0.847921 18 1 0 -0.065973 -1.185334 -1.844803 19 1 0 -0.066424 1.186392 -1.844121 20 6 0 -1.356536 -1.153074 -0.151833 21 8 0 -1.791525 -2.236591 0.074813 22 6 0 -1.357462 1.152345 -0.151556 23 8 0 -1.793413 2.235454 0.075187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071268 0.000000 3 C 1.319385 2.116468 0.000000 4 H 2.116470 2.525287 1.071268 0.000000 5 C 1.515801 2.262600 2.389714 3.413495 0.000000 6 H 2.178026 2.491626 3.317312 4.265117 1.079785 7 C 2.475192 3.297001 2.860525 3.847785 1.552655 8 C 2.860618 3.847907 2.475262 3.297095 2.538112 9 C 2.389708 3.413490 1.515799 2.262598 2.586865 10 H 3.317308 4.265112 2.178024 2.491623 3.666217 11 H 3.426054 4.218819 3.850321 4.869000 2.178347 12 H 2.729229 3.290220 3.239532 4.081097 2.155847 13 H 3.850292 4.869007 3.426098 4.218948 3.285832 14 H 3.239942 4.081596 2.729515 3.290531 3.259035 15 O 4.545862 5.507001 4.545774 5.506859 3.440537 16 C 2.464654 3.296139 2.846075 3.839469 1.553707 17 C 2.845978 3.839341 2.464583 3.296040 2.526952 18 H 2.767511 3.341153 3.284642 4.141689 2.171485 19 H 3.284217 4.141169 2.767201 3.340805 3.293947 20 C 3.816173 4.635047 4.195764 5.225377 2.525556 21 O 4.533164 5.199351 5.142885 6.190732 3.104749 22 C 4.195857 5.225443 3.816150 4.634918 3.513324 23 O 5.143055 6.190838 4.533212 5.199230 4.605524 6 7 8 9 10 6 H 0.000000 7 C 2.186088 0.000000 8 C 3.489098 1.558394 0.000000 9 C 3.666215 2.538148 1.552662 0.000000 10 H 4.745206 3.489124 2.186094 1.079786 0.000000 11 H 2.516938 1.083126 2.195279 3.286074 4.175925 12 H 2.491042 1.081377 2.183499 3.258850 4.142540 13 H 4.175665 2.195264 1.083129 2.178350 2.517055 14 H 4.142766 2.183498 1.081377 2.155860 2.490933 15 O 3.992871 3.375468 3.375079 3.440266 3.992454 16 C 2.171864 2.520310 2.956969 2.526904 3.464349 17 C 3.464382 2.957238 2.520330 1.553707 2.171859 18 H 2.460692 3.463555 3.961300 3.294117 4.160585 19 H 4.160372 3.961417 3.463573 2.171469 2.460791 20 C 2.818724 2.901856 3.465767 3.512976 4.345424 21 O 2.983226 3.470724 4.360363 4.605046 5.487949 22 C 4.345808 3.466532 2.902088 2.525549 2.818543 23 O 5.488455 4.361482 3.471447 3.104946 2.983208 11 12 13 14 15 11 H 0.000000 12 H 1.742941 0.000000 13 H 2.339623 2.905240 0.000000 14 H 2.905082 2.308973 1.742937 0.000000 15 O 2.964497 4.432894 2.963597 4.432407 0.000000 16 C 2.766548 3.456729 3.353073 3.936160 2.360160 17 C 3.353693 3.936266 2.766402 3.456746 2.360141 18 H 3.730606 4.287574 4.411797 4.884689 3.093405 19 H 4.412339 4.884561 3.730600 4.287579 3.093585 20 C 2.541610 3.891946 3.442271 4.524097 1.384329 21 O 2.871625 4.295030 4.324830 5.363705 2.253359 22 C 3.443575 4.524806 2.541661 3.892015 1.384332 23 O 4.326548 5.364806 2.872481 4.295524 2.253364 16 17 18 19 20 16 C 0.000000 17 C 1.535202 0.000000 18 H 1.080563 2.192862 0.000000 19 H 2.192882 1.080558 2.371726 0.000000 20 C 1.515783 2.415953 2.129024 3.162488 0.000000 21 O 2.446608 3.584874 2.787041 4.286618 1.189367 22 C 2.415966 1.515770 3.162241 2.129018 2.305419 23 O 3.584886 2.446601 4.286281 2.786892 3.424109 21 22 23 21 O 0.000000 22 C 3.424111 0.000000 23 O 4.472045 1.189366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783736 0.9346181 0.6891242 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.2441875420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000590 0.000001 0.000174 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718630023 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-02 5.87D-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= 4.53D-03 2.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-06 3.91D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-08 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.31D-11 1.04D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.20D-13 8.06D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.38D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015873 -0.000006295 -0.000126146 2 1 -0.000014578 0.000003289 -0.000019471 3 6 -0.000015712 0.000005773 -0.000126670 4 1 -0.000014566 -0.000003397 -0.000019549 5 6 0.000092587 -0.000006229 0.000106439 6 1 0.000008141 -0.000000533 0.000008302 7 6 0.000354180 -0.000008263 0.000114179 8 6 0.000355090 0.000009744 0.000113902 9 6 0.000093048 0.000006493 0.000105743 10 1 0.000008208 0.000000550 0.000008172 11 1 0.000048715 0.000005521 0.000017679 12 1 0.000030979 0.000001541 -0.000010029 13 1 0.000048959 -0.000005320 0.000017648 14 1 0.000031077 -0.000001510 -0.000010192 15 8 -0.000640095 -0.000000273 -0.001250264 16 6 0.000000680 0.000018950 0.000245590 17 6 0.000000630 -0.000019039 0.000245707 18 1 -0.000000254 0.000006509 0.000019395 19 1 -0.000000319 -0.000006500 0.000019381 20 6 -0.000214279 -0.000006474 -0.000007504 21 8 0.000028709 0.000038269 0.000276375 22 6 -0.000214305 0.000006087 -0.000006780 23 8 0.000028977 -0.000038892 0.000278092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250264 RMS 0.000197984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 63 Maximum DWI gradient std dev = 0.024179722 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28010 NET REACTION COORDINATE UP TO THIS POINT = 6.43341 # 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 2.389496 -0.658580 -0.686238 2 1 0 3.182027 -1.260997 -1.081979 3 6 0 2.388994 0.660838 -0.685651 4 1 0 3.181063 1.264212 -1.080860 5 6 0 1.165465 -1.293268 -0.055538 6 1 0 1.186345 -2.372414 -0.086164 7 6 0 1.073445 -0.779532 1.406581 8 6 0 1.072621 0.778988 1.407200 9 6 0 1.164432 1.294028 -0.054480 10 1 0 1.184467 2.373218 -0.084194 11 1 0 0.183590 -1.171014 1.884346 12 1 0 1.925180 -1.154751 1.957211 13 1 0 0.182230 1.169129 1.885072 14 1 0 1.923815 1.154670 1.958349 15 8 0 -2.027685 -0.000690 0.223673 16 6 0 -0.066084 -0.767389 -0.842526 17 6 0 -0.066590 0.767853 -0.842096 18 1 0 -0.064320 -1.183338 -1.840039 19 1 0 -0.064803 1.184392 -1.839359 20 6 0 -1.360108 -1.153324 -0.153387 21 8 0 -1.790100 -2.236916 0.082546 22 6 0 -1.361029 1.152580 -0.153084 23 8 0 -1.791974 2.235765 0.082977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071271 0.000000 3 C 1.319418 2.116465 0.000000 4 H 2.116467 2.525209 1.071271 0.000000 5 C 1.516201 2.262995 2.390104 3.413887 0.000000 6 H 2.178277 2.491916 3.317585 4.265369 1.079783 7 C 2.475179 3.297099 2.860554 3.847896 1.552477 8 C 2.860637 3.848005 2.475242 3.297182 2.538201 9 C 2.390100 3.413882 1.516199 2.262994 2.587296 10 H 3.317582 4.265364 2.178275 2.491913 3.666647 11 H 3.425859 4.218745 3.850243 4.869046 2.177653 12 H 2.729395 3.290536 3.239784 4.081482 2.155808 13 H 3.850218 4.869053 3.425899 4.218861 3.285744 14 H 3.240150 4.081928 2.729651 3.290815 3.259330 15 O 4.557657 5.516720 4.557581 5.516596 3.456142 16 C 2.462953 3.294118 2.844618 3.837729 1.553258 17 C 2.844531 3.837615 2.462889 3.294029 2.526826 18 H 2.761854 3.334585 3.279077 4.135137 2.170000 19 H 3.278691 4.134665 2.761570 3.334267 3.291561 20 C 3.819454 4.637334 4.198840 5.227515 2.531339 21 O 4.533343 5.199095 5.143145 6.190628 3.105624 22 C 4.198927 5.227577 3.819439 4.637222 3.517792 23 O 5.143308 6.190731 4.533397 5.198993 4.606485 6 7 8 9 10 6 H 0.000000 7 C 2.185934 0.000000 8 C 3.489184 1.558521 0.000000 9 C 3.666645 2.538234 1.552483 0.000000 10 H 4.745633 3.489208 2.185940 1.079784 0.000000 11 H 2.516305 1.083217 2.195575 3.285960 4.175941 12 H 2.490775 1.081403 2.183739 3.259165 4.142771 13 H 4.175709 2.195563 1.083221 2.177655 2.516409 14 H 4.142972 2.183738 1.081403 2.155821 2.490678 15 O 4.006377 3.409234 3.408890 3.455905 4.006013 16 C 2.171812 2.521340 2.957904 2.526782 3.464441 17 C 3.464471 2.958146 2.521360 1.553259 2.171808 18 H 2.460517 3.463829 3.960798 3.291717 4.158311 19 H 4.158116 3.960901 3.463846 2.169984 2.460607 20 C 2.824026 2.914688 3.476699 3.517474 4.349270 21 O 2.984300 3.475188 4.364122 4.606040 5.489006 22 C 4.349618 3.477395 2.914911 2.531341 2.823872 23 O 5.489473 4.365155 3.475870 3.105818 2.984299 11 12 13 14 15 11 H 0.000000 12 H 1.743190 0.000000 13 H 2.340143 2.905769 0.000000 14 H 2.905626 2.309421 1.743186 0.000000 15 O 3.002869 4.467902 3.002073 4.467472 0.000000 16 C 2.767865 3.457413 3.354333 3.936865 2.360611 17 C 3.354889 3.936962 2.767738 3.457430 2.360597 18 H 3.732647 4.286961 4.412634 4.883310 3.084212 19 H 4.413118 4.883191 3.732645 4.286965 3.084384 20 C 2.556496 3.904836 3.453681 4.535462 1.384340 21 O 2.877165 4.299855 4.329010 5.367928 2.253235 22 C 3.454859 4.536109 2.556560 3.904914 1.384344 23 O 4.330580 5.368946 2.877975 4.300334 2.253239 16 17 18 19 20 16 C 0.000000 17 C 1.535242 0.000000 18 H 1.080764 2.191585 0.000000 19 H 2.191604 1.080759 2.367730 0.000000 20 C 1.516033 2.416285 2.127149 3.159942 0.000000 21 O 2.446937 3.585260 2.790104 4.286691 1.189424 22 C 2.416298 1.516023 3.159713 2.127143 2.305904 23 O 3.585274 2.446932 4.286379 2.789961 3.424661 21 22 23 21 O 0.000000 22 C 3.424662 0.000000 23 O 4.472682 1.189424 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782207 0.9316472 0.6874198 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.7016238210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\MALEIC irc.chk" B after Tr= 0.000471 0.000001 0.000135 Rot= 1.000000 0.000001 -0.000105 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718714797 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-02 5.89D-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= 4.73D-03 2.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-06 4.00D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-08 1.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.78D-11 1.07D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.47D-13 8.26D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-15 5.31D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009501 -0.000004473 -0.000039398 2 1 -0.000007839 0.000002401 -0.000004141 3 6 -0.000009442 0.000004116 -0.000039869 4 1 -0.000007861 -0.000002499 -0.000004201 5 6 0.000026470 -0.000001508 0.000034749 6 1 0.000002447 -0.000000130 0.000002299 7 6 0.000105695 -0.000005534 0.000036353 8 6 0.000106307 0.000006825 0.000036054 9 6 0.000026687 0.000001742 0.000034066 10 1 0.000002469 0.000000146 0.000002175 11 1 0.000020086 0.000005178 0.000003438 12 1 0.000006972 0.000001634 -0.000006679 13 1 0.000020296 -0.000005043 0.000003364 14 1 0.000006990 -0.000001621 -0.000006857 15 8 -0.000132597 0.000000115 -0.000623343 16 6 -0.000016562 0.000018376 0.000083612 17 6 -0.000016600 -0.000018578 0.000083613 18 1 -0.000003863 0.000002487 0.000007484 19 1 -0.000003923 -0.000002504 0.000007455 20 6 -0.000137891 -0.000030071 0.000023259 21 8 0.000079469 0.000111642 0.000170475 22 6 -0.000138050 0.000029948 0.000023961 23 8 0.000080242 -0.000112648 0.000172131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623343 RMS 0.000092680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 127 Maximum DWI gradient std dev = 0.055136879 at pt 397 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27942 NET REACTION COORDINATE UP TO THIS POINT = 6.71283 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00068 0.28058 3 -0.00292 0.56109 4 -0.00687 0.84163 5 -0.01246 1.12217 6 -0.01945 1.40272 7 -0.02753 1.68325 8 -0.03637 1.96379 9 -0.04567 2.24433 10 -0.05515 2.52486 11 -0.06457 2.80539 12 -0.07371 3.08592 13 -0.08235 3.36645 14 -0.09028 3.64697 15 -0.09730 3.92746 16 -0.10321 4.20790 17 -0.10783 4.48820 18 -0.11104 4.76801 19 -0.11290 5.04580 20 -0.11380 5.31800 21 -0.11429 5.59410 22 -0.11464 5.87324 23 -0.11488 6.15331 24 -0.11504 6.43341 25 -0.11512 6.71283 -------------------------------------------------------------------------- Total number of points: 24 Total number of gradient calculations: 25 Total number of Hessian calculations: 25 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389496 -0.658580 -0.686238 2 1 0 3.182027 -1.260997 -1.081979 3 6 0 2.388994 0.660838 -0.685651 4 1 0 3.181063 1.264212 -1.080860 5 6 0 1.165465 -1.293268 -0.055538 6 1 0 1.186345 -2.372414 -0.086164 7 6 0 1.073445 -0.779532 1.406581 8 6 0 1.072621 0.778988 1.407200 9 6 0 1.164432 1.294028 -0.054480 10 1 0 1.184467 2.373218 -0.084194 11 1 0 0.183590 -1.171014 1.884346 12 1 0 1.925180 -1.154751 1.957211 13 1 0 0.182230 1.169129 1.885072 14 1 0 1.923815 1.154670 1.958349 15 8 0 -2.027685 -0.000690 0.223673 16 6 0 -0.066084 -0.767389 -0.842526 17 6 0 -0.066590 0.767853 -0.842096 18 1 0 -0.064320 -1.183338 -1.840039 19 1 0 -0.064803 1.184392 -1.839359 20 6 0 -1.360108 -1.153324 -0.153387 21 8 0 -1.790100 -2.236916 0.082546 22 6 0 -1.361029 1.152580 -0.153084 23 8 0 -1.791974 2.235765 0.082977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071271 0.000000 3 C 1.319418 2.116465 0.000000 4 H 2.116467 2.525209 1.071271 0.000000 5 C 1.516201 2.262995 2.390104 3.413887 0.000000 6 H 2.178277 2.491916 3.317585 4.265369 1.079783 7 C 2.475179 3.297099 2.860554 3.847896 1.552477 8 C 2.860637 3.848005 2.475242 3.297182 2.538201 9 C 2.390100 3.413882 1.516199 2.262994 2.587296 10 H 3.317582 4.265364 2.178275 2.491913 3.666647 11 H 3.425859 4.218745 3.850243 4.869046 2.177653 12 H 2.729395 3.290536 3.239784 4.081482 2.155808 13 H 3.850218 4.869053 3.425899 4.218861 3.285744 14 H 3.240150 4.081928 2.729651 3.290815 3.259330 15 O 4.557657 5.516720 4.557581 5.516596 3.456142 16 C 2.462953 3.294118 2.844618 3.837729 1.553258 17 C 2.844531 3.837615 2.462889 3.294029 2.526826 18 H 2.761854 3.334585 3.279077 4.135137 2.170000 19 H 3.278691 4.134665 2.761570 3.334267 3.291561 20 C 3.819454 4.637334 4.198840 5.227515 2.531339 21 O 4.533343 5.199095 5.143145 6.190628 3.105624 22 C 4.198927 5.227577 3.819439 4.637222 3.517792 23 O 5.143308 6.190731 4.533397 5.198993 4.606485 6 7 8 9 10 6 H 0.000000 7 C 2.185934 0.000000 8 C 3.489184 1.558521 0.000000 9 C 3.666645 2.538234 1.552483 0.000000 10 H 4.745633 3.489208 2.185940 1.079784 0.000000 11 H 2.516305 1.083217 2.195575 3.285960 4.175941 12 H 2.490775 1.081403 2.183739 3.259165 4.142771 13 H 4.175709 2.195563 1.083221 2.177655 2.516409 14 H 4.142972 2.183738 1.081403 2.155821 2.490678 15 O 4.006377 3.409234 3.408890 3.455905 4.006013 16 C 2.171812 2.521340 2.957904 2.526782 3.464441 17 C 3.464471 2.958146 2.521360 1.553259 2.171808 18 H 2.460517 3.463829 3.960798 3.291717 4.158311 19 H 4.158116 3.960901 3.463846 2.169984 2.460607 20 C 2.824026 2.914688 3.476699 3.517474 4.349270 21 O 2.984300 3.475188 4.364122 4.606040 5.489006 22 C 4.349618 3.477395 2.914911 2.531341 2.823872 23 O 5.489473 4.365155 3.475870 3.105818 2.984299 11 12 13 14 15 11 H 0.000000 12 H 1.743190 0.000000 13 H 2.340143 2.905769 0.000000 14 H 2.905626 2.309421 1.743186 0.000000 15 O 3.002869 4.467902 3.002073 4.467472 0.000000 16 C 2.767865 3.457413 3.354333 3.936865 2.360611 17 C 3.354889 3.936962 2.767738 3.457430 2.360597 18 H 3.732647 4.286961 4.412634 4.883310 3.084212 19 H 4.413118 4.883191 3.732645 4.286965 3.084384 20 C 2.556496 3.904836 3.453681 4.535462 1.384340 21 O 2.877165 4.299855 4.329010 5.367928 2.253235 22 C 3.454859 4.536109 2.556560 3.904914 1.384344 23 O 4.330580 5.368946 2.877975 4.300334 2.253239 16 17 18 19 20 16 C 0.000000 17 C 1.535242 0.000000 18 H 1.080764 2.191585 0.000000 19 H 2.191604 1.080759 2.367730 0.000000 20 C 1.516033 2.416285 2.127149 3.159942 0.000000 21 O 2.446937 3.585260 2.790104 4.286691 1.189424 22 C 2.416298 1.516023 3.159713 2.127143 2.305904 23 O 3.585274 2.446932 4.286379 2.789961 3.424661 21 22 23 21 O 0.000000 22 C 3.424662 0.000000 23 O 4.472682 1.189424 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782207 0.9316472 0.6874198 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53629 -20.47971 -20.47923 -11.35741 -11.35644 Alpha occ. eigenvalues -- -11.22236 -11.22194 -11.21117 -11.21000 -11.19225 Alpha occ. eigenvalues -- -11.19220 -11.18717 -11.18683 -1.51579 -1.44885 Alpha occ. eigenvalues -- -1.39687 -1.21010 -1.08764 -1.06674 -1.03911 Alpha occ. eigenvalues -- -0.93978 -0.87611 -0.86623 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74275 -0.70988 -0.70666 -0.68732 -0.66281 Alpha occ. eigenvalues -- -0.64050 -0.62300 -0.62012 -0.60336 -0.59030 Alpha occ. eigenvalues -- -0.57071 -0.56923 -0.56751 -0.53977 -0.52667 Alpha occ. eigenvalues -- -0.47804 -0.47342 -0.46674 -0.45808 -0.45573 Alpha occ. eigenvalues -- -0.42760 -0.37746 Alpha virt. eigenvalues -- 0.13864 0.16455 0.16743 0.23639 0.26425 Alpha virt. eigenvalues -- 0.28199 0.29979 0.30540 0.32355 0.32573 Alpha virt. eigenvalues -- 0.34310 0.35455 0.35628 0.36280 0.37113 Alpha virt. eigenvalues -- 0.37856 0.40177 0.41116 0.41120 0.45188 Alpha virt. eigenvalues -- 0.45920 0.48971 0.55493 0.57946 0.59687 Alpha virt. eigenvalues -- 0.64522 0.65995 0.68156 0.83500 0.88290 Alpha virt. eigenvalues -- 0.91553 0.95804 0.97042 0.97491 0.98815 Alpha virt. eigenvalues -- 0.99025 1.00231 1.01502 1.04099 1.04516 Alpha virt. eigenvalues -- 1.04895 1.06045 1.07658 1.09368 1.11374 Alpha virt. eigenvalues -- 1.13377 1.16826 1.17375 1.19450 1.23316 Alpha virt. eigenvalues -- 1.23749 1.27266 1.29403 1.29652 1.30751 Alpha virt. eigenvalues -- 1.33045 1.33775 1.34091 1.37056 1.38632 Alpha virt. eigenvalues -- 1.40686 1.40760 1.41212 1.49404 1.61535 Alpha virt. eigenvalues -- 1.63729 1.68010 1.68144 1.79591 1.79976 Alpha virt. eigenvalues -- 1.82135 1.89065 1.90346 1.95234 1.97167 Alpha virt. eigenvalues -- 1.98839 2.03895 2.04412 2.07717 2.17423 Alpha virt. eigenvalues -- 2.25966 2.27313 2.44608 2.56511 2.76314 Alpha virt. eigenvalues -- 2.87927 3.42153 3.55763 3.69054 3.91398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361805 0.404461 0.484652 -0.033170 0.284259 -0.029907 2 H 0.404461 0.409576 -0.033170 -0.001313 -0.027237 -0.001700 3 C 0.484652 -0.033170 5.361803 0.404461 -0.101115 0.002981 4 H -0.033170 -0.001313 0.404461 0.409575 0.002667 -0.000031 5 C 0.284259 -0.027237 -0.101115 0.002667 5.691602 0.410176 6 H -0.029907 -0.001700 0.002981 -0.000031 0.410176 0.427180 7 C -0.114107 0.000869 0.009043 0.000005 0.248274 -0.028632 8 C 0.009052 0.000005 -0.114087 0.000869 -0.063557 0.002576 9 C -0.101119 0.002667 0.284266 -0.027236 -0.079744 -0.000359 10 H 0.002981 -0.000031 -0.029907 -0.001700 -0.000359 0.000005 11 H 0.004527 -0.000012 -0.000257 0.000001 -0.043086 -0.001380 12 H -0.001543 0.000112 0.001023 -0.000006 -0.042243 -0.001790 13 H -0.000257 0.000001 0.004527 -0.000012 0.003054 -0.000038 14 H 0.001022 -0.000006 -0.001541 0.000112 0.003093 -0.000044 15 O -0.000051 0.000000 -0.000051 0.000000 0.001301 0.000035 16 C -0.110066 0.001453 0.004513 0.000058 0.181769 -0.040427 17 C 0.004505 0.000058 -0.110085 0.001453 -0.045461 0.003077 18 H -0.003223 0.000060 0.000998 -0.000003 -0.024335 -0.001048 19 H 0.000999 -0.000003 -0.003227 0.000060 0.001636 -0.000031 20 C 0.005038 -0.000021 -0.000473 0.000002 -0.056175 -0.000214 21 O -0.000002 0.000000 0.000000 0.000000 0.002945 0.002045 22 C -0.000472 0.000002 0.005038 -0.000021 0.006136 -0.000083 23 O 0.000000 0.000000 -0.000002 0.000000 -0.000017 0.000000 7 8 9 10 11 12 1 C -0.114107 0.009052 -0.101119 0.002981 0.004527 -0.001543 2 H 0.000869 0.000005 0.002667 -0.000031 -0.000012 0.000112 3 C 0.009043 -0.114087 0.284266 -0.029907 -0.000257 0.001023 4 H 0.000005 0.000869 -0.027236 -0.001700 0.000001 -0.000006 5 C 0.248274 -0.063557 -0.079744 -0.000359 -0.043086 -0.042243 6 H -0.028632 0.002576 -0.000359 0.000005 -0.001380 -0.001790 7 C 5.508820 0.224993 -0.063547 0.002576 0.387394 0.396516 8 C 0.224993 5.508791 0.248272 -0.028632 -0.040384 -0.038657 9 C -0.063547 0.248272 5.691595 0.410175 0.003054 0.003092 10 H 0.002576 -0.028632 0.410175 0.427182 -0.000038 -0.000044 11 H 0.387394 -0.040384 0.003054 -0.000038 0.472339 -0.020960 12 H 0.396516 -0.038657 0.003092 -0.000044 -0.020960 0.463862 13 H -0.040389 0.387403 -0.043091 -0.001379 -0.002365 0.001698 14 H -0.038655 0.396513 -0.042239 -0.001791 0.001697 -0.004114 15 O 0.000620 0.000623 0.001298 0.000035 -0.000211 0.000007 16 C -0.103922 0.004571 -0.045478 0.003078 -0.002873 0.004046 17 C 0.004587 -0.103934 0.181802 -0.040433 0.000782 -0.000262 18 H 0.002600 -0.000094 0.001637 -0.000031 0.000015 -0.000029 19 H -0.000094 0.002601 -0.024339 -0.001048 -0.000004 0.000002 20 C -0.009160 0.002225 0.006140 -0.000083 0.003570 -0.000094 21 O -0.001746 0.000026 -0.000017 0.000000 0.001181 -0.000007 22 C 0.002222 -0.009137 -0.056178 -0.000214 -0.000346 0.000010 23 O 0.000026 -0.001741 0.002939 0.002046 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.000257 0.001022 -0.000051 -0.110066 0.004505 -0.003223 2 H 0.000001 -0.000006 0.000000 0.001453 0.000058 0.000060 3 C 0.004527 -0.001541 -0.000051 0.004513 -0.110085 0.000998 4 H -0.000012 0.000112 0.000000 0.000058 0.001453 -0.000003 5 C 0.003054 0.003093 0.001301 0.181769 -0.045461 -0.024335 6 H -0.000038 -0.000044 0.000035 -0.040427 0.003077 -0.001048 7 C -0.040389 -0.038655 0.000620 -0.103922 0.004587 0.002600 8 C 0.387403 0.396513 0.000623 0.004571 -0.103934 -0.000094 9 C -0.043091 -0.042239 0.001298 -0.045478 0.181802 0.001637 10 H -0.001379 -0.001791 0.000035 0.003078 -0.040433 -0.000031 11 H -0.002365 0.001697 -0.000211 -0.002873 0.000782 0.000015 12 H 0.001698 -0.004114 0.000007 0.004046 -0.000262 -0.000029 13 H 0.472370 -0.020961 -0.000208 0.000784 -0.002872 -0.000004 14 H -0.020961 0.463858 0.000007 -0.000262 0.004045 0.000002 15 O -0.000208 0.000007 8.637141 -0.099157 -0.099151 0.001301 16 C 0.000784 -0.000262 -0.099157 6.226210 0.037172 0.393511 17 C -0.002872 0.004045 -0.099151 0.037172 6.226207 -0.030697 18 H -0.000004 0.000002 0.001301 0.393511 -0.030697 0.393191 19 H 0.000015 -0.000029 0.001301 -0.030694 0.393510 -0.001539 20 C -0.000347 0.000009 0.180064 0.088486 -0.060850 -0.031161 21 O -0.000002 0.000000 -0.046882 -0.084176 0.002387 -0.000241 22 C 0.003562 -0.000094 0.180038 -0.060830 0.088473 0.002589 23 O 0.001173 -0.000007 -0.046881 0.002388 -0.084171 -0.000004 19 20 21 22 23 1 C 0.000999 0.005038 -0.000002 -0.000472 0.000000 2 H -0.000003 -0.000021 0.000000 0.000002 0.000000 3 C -0.003227 -0.000473 0.000000 0.005038 -0.000002 4 H 0.000060 0.000002 0.000000 -0.000021 0.000000 5 C 0.001636 -0.056175 0.002945 0.006136 -0.000017 6 H -0.000031 -0.000214 0.002045 -0.000083 0.000000 7 C -0.000094 -0.009160 -0.001746 0.002222 0.000026 8 C 0.002601 0.002225 0.000026 -0.009137 -0.001741 9 C -0.024339 0.006140 -0.000017 -0.056178 0.002939 10 H -0.001048 -0.000083 0.000000 -0.000214 0.002046 11 H -0.000004 0.003570 0.001181 -0.000346 -0.000002 12 H 0.000002 -0.000094 -0.000007 0.000010 0.000000 13 H 0.000015 -0.000347 -0.000002 0.003562 0.001173 14 H -0.000029 0.000009 0.000000 -0.000094 -0.000007 15 O 0.001301 0.180064 -0.046882 0.180038 -0.046881 16 C -0.030694 0.088486 -0.084176 -0.060830 0.002388 17 C 0.393510 -0.060850 0.002387 0.088473 -0.084171 18 H -0.001539 -0.031161 -0.000241 0.002589 -0.000004 19 H 0.393196 0.002590 -0.000004 -0.031161 -0.000241 20 C 0.002590 4.445425 0.571689 -0.075523 -0.001200 21 O -0.000004 0.571689 8.122136 -0.001200 -0.000002 22 C -0.031161 -0.075523 -0.001200 4.445439 0.571708 23 O -0.000241 -0.001200 -0.000002 0.571708 8.122107 Mulliken charges: 1 1 C -0.169383 2 H 0.244228 3 C -0.169388 4 H 0.244228 5 C -0.353584 6 H 0.257610 7 C -0.388296 8 C -0.388298 9 C -0.353590 10 H 0.257613 11 H 0.237358 12 H 0.239383 13 H 0.237341 14 H 0.239387 15 O -0.711177 16 C -0.370154 17 C -0.370143 18 H 0.296505 19 H 0.296502 20 C 0.930063 21 O -0.568130 22 C 0.930043 23 O -0.568117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074845 3 C 0.074840 5 C -0.095974 7 C 0.088444 8 C 0.088430 9 C -0.095977 15 O -0.711177 16 C -0.073649 17 C -0.073641 20 C 0.930063 21 O -0.568130 22 C 0.930043 23 O -0.568117 APT charges: 1 1 C -0.934529 2 H 0.795500 3 C -0.934550 4 H 0.795487 5 C -0.616877 6 H 0.587088 7 C -0.993167 8 C -0.992976 9 C -0.616785 10 H 0.587054 11 H 0.385163 12 H 0.613216 13 H 0.385084 14 H 0.613225 15 O -0.513889 16 C -0.302209 17 C -0.302210 18 H 0.583613 19 H 0.583612 20 C -0.113922 21 O 0.253034 22 C -0.114182 23 O 0.253219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.139030 3 C -0.139063 5 C -0.029788 7 C 0.005213 8 C 0.005334 9 C -0.029731 15 O -0.513889 16 C 0.281404 17 C 0.281402 20 C -0.113922 21 O 0.253034 22 C -0.114182 23 O 0.253219 Electronic spatial extent (au): = 1810.3207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4780 Y= 0.0022 Z= -1.9460 Tot= 5.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3777 YY= -85.8469 ZZ= -71.8237 XY= 0.0015 XZ= 2.9357 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6949 YY= -5.1642 ZZ= 8.8591 XY= 0.0015 XZ= 2.9357 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0276 YYY= 0.0306 ZZZ= -0.8869 XYY= 25.8497 XXY= -0.0207 XXZ= -11.2163 XZZ= -13.9842 YZZ= -0.0070 YYZ= -5.7881 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.5940 YYYY= -856.8599 ZZZZ= -363.1699 XXXY= 0.0147 XXXZ= 0.9651 YYYX= -0.0329 YYYZ= -0.0211 ZZZX= 15.1174 ZZZY= -0.0064 XXYY= -362.5791 XXZZ= -246.0412 YYZZ= -180.7152 XXYZ= -0.0091 YYXZ= 4.1769 ZZXY= -0.0164 N-N= 8.387016238210D+02 E-N=-3.094685277058D+03 KE= 6.046347169451D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.509 -0.011 102.472 -5.952 0.006 63.184 This type of calculation cannot be archived. THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 10 minutes 53.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 18:15:44 2014.