Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------- endo_irc -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45595 -1.14685 -0.22161 O 2.00278 0.00009 0.35202 C 1.45589 1.14698 -0.22175 C 0.3455 0.68509 -1.08563 C 0.34541 -0.68506 -1.08549 H -0.05851 1.32531 -1.83483 H -0.05842 -1.32527 -1.8348 O 1.8689 2.24003 0.01255 O 1.86903 -2.23986 0.01266 C -0.81763 0.69806 1.43389 C -1.25432 1.36021 0.3159 C -1.25381 -1.36024 0.31563 C -0.81748 -0.69819 1.43377 H -0.27346 1.22602 2.192 H -1.09386 2.41937 0.2386 H -1.09314 -2.41936 0.23834 H -0.27317 -1.22617 2.19177 C -2.37799 0.77998 -0.52319 H -2.34101 1.16906 -1.53178 H -3.30822 1.12899 -0.08723 C -2.37776 -0.78021 -0.5233 H -2.34068 -1.16911 -1.53197 H -3.30785 -1.12956 -0.08734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455953 -1.146846 -0.221613 2 8 0 2.002784 0.000088 0.352022 3 6 0 1.455887 1.146985 -0.221749 4 6 0 0.345498 0.685087 -1.085632 5 6 0 0.345409 -0.685055 -1.085485 6 1 0 -0.058508 1.325305 -1.834829 7 1 0 -0.058416 -1.325267 -1.834802 8 8 0 1.868902 2.240025 0.012551 9 8 0 1.869032 -2.239861 0.012663 10 6 0 -0.817625 0.698059 1.433888 11 6 0 -1.254316 1.360214 0.315901 12 6 0 -1.253811 -1.360235 0.315634 13 6 0 -0.817478 -0.698191 1.433769 14 1 0 -0.273455 1.226015 2.191998 15 1 0 -1.093859 2.419368 0.238600 16 1 0 -1.093142 -2.419363 0.238338 17 1 0 -0.273175 -1.226167 2.191772 18 6 0 -2.377995 0.779975 -0.523187 19 1 0 -2.341013 1.169059 -1.531785 20 1 0 -3.308224 1.128987 -0.087234 21 6 0 -2.377757 -0.780207 -0.523297 22 1 0 -2.340685 -1.169108 -1.531966 23 1 0 -3.307854 -1.129558 -0.087344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394109 0.000000 3 C 2.293831 1.394160 0.000000 4 C 2.309896 2.298406 1.480745 0.000000 5 C 1.480822 2.298421 2.309885 1.370143 0.000000 6 H 3.317769 3.284424 2.219733 1.065080 2.183166 7 H 2.219803 3.284403 3.317691 2.183100 1.065092 8 O 3.419979 2.269468 1.191728 2.438155 3.476034 9 O 1.191722 2.269455 3.419995 3.476023 2.438191 10 C 3.363557 3.100372 2.848074 2.775069 3.100467 11 C 3.730929 3.529865 2.771233 2.231478 2.950616 12 C 2.770738 3.529477 3.730602 2.950369 2.230809 13 C 2.847819 3.100265 3.363570 3.100541 2.774729 14 H 3.800901 3.173275 2.970362 3.379137 3.844097 15 H 4.408086 3.931282 2.886535 2.614013 3.669079 16 H 2.885956 3.930830 4.407728 3.668814 2.613381 17 H 2.969951 3.173070 3.800867 3.844090 3.378737 18 C 4.301482 4.534913 3.863186 2.782581 3.143155 19 H 4.636477 4.876863 4.016606 2.765975 3.294509 20 H 5.281559 5.447400 4.766043 3.813598 4.199559 21 C 3.863001 4.534775 4.301375 3.143156 2.782220 22 H 4.016464 4.876694 4.636260 3.294363 2.765638 23 H 4.765730 5.447202 5.281470 4.199582 3.813161 6 7 8 9 10 6 H 0.000000 7 H 2.650572 0.000000 8 O 2.822133 4.454051 0.000000 9 O 4.454105 2.822174 4.479886 0.000000 10 C 3.413826 3.918492 3.408121 4.227219 0.000000 11 C 2.461059 3.642459 3.258923 4.775751 1.370782 12 C 3.642165 2.460602 4.775465 3.258478 2.382713 13 C 3.918457 3.413643 4.227246 3.407877 1.396249 14 H 4.033782 4.771834 3.219922 4.620829 1.072190 15 H 2.562817 4.403796 2.976779 5.526137 2.113746 16 H 4.403525 2.562345 5.525811 2.976177 3.350159 17 H 4.771751 4.033515 4.620821 3.219494 2.138565 18 C 2.719891 3.396001 4.522708 5.238682 2.504317 19 H 2.307830 3.394662 4.610350 5.632987 3.367160 20 H 3.695035 4.431547 5.295941 6.177629 2.950016 21 C 3.395912 2.719647 5.238611 4.522506 2.906863 22 H 3.394430 2.307563 5.632792 4.610218 3.821297 23 H 4.431512 3.694693 6.177610 5.295557 3.443191 11 12 13 14 15 11 C 0.000000 12 C 2.720450 0.000000 13 C 2.382748 1.370736 0.000000 14 H 2.121283 3.342235 2.138560 0.000000 15 H 1.074024 3.783770 3.350222 2.431649 0.000000 16 H 3.783807 1.074030 2.113642 4.216333 4.838731 17 H 3.342290 2.121206 1.072191 2.452183 4.216436 18 C 1.517695 2.558889 2.906866 3.464140 2.217415 19 H 2.152067 3.315463 3.821295 4.259648 2.500585 20 H 2.105830 3.252560 3.443232 3.796595 2.583537 21 C 2.558862 1.517726 2.504258 3.978171 3.530745 22 H 3.315461 2.152080 3.367122 4.886508 4.191257 23 H 3.252474 2.105872 2.949887 4.466732 4.195579 16 17 18 19 20 16 H 0.000000 17 H 2.431454 0.000000 18 C 3.530798 3.978175 0.000000 19 H 4.191335 4.886506 1.081676 0.000000 20 H 4.195637 4.466782 1.084984 1.738916 0.000000 21 C 2.217466 3.464065 1.560183 2.195003 2.168166 22 H 2.500695 4.259586 2.194984 2.338167 2.881774 23 H 2.583527 3.796443 2.168159 2.881810 2.258545 21 22 23 21 C 0.000000 22 H 1.081680 0.000000 23 H 1.084979 1.738940 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366095 0.8948667 0.6724489 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6584072737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368190 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-08 2.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D-10 3.24D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-12 2.24D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52168 -20.46632 -20.46587 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50186 -1.43503 Alpha occ. eigenvalues -- -1.38486 -1.18284 -1.11700 -1.05028 -1.04823 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85106 -0.83642 -0.79763 Alpha occ. eigenvalues -- -0.73420 -0.69781 -0.69369 -0.68644 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61812 -0.61789 -0.60770 Alpha occ. eigenvalues -- -0.57949 -0.57134 -0.55916 -0.53480 -0.51226 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09470 0.18752 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31405 0.32336 Alpha virt. eigenvalues -- 0.32819 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41331 0.42257 0.45863 Alpha virt. eigenvalues -- 0.47898 0.48368 0.56226 0.57573 0.64965 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70559 0.84612 0.86097 Alpha virt. eigenvalues -- 0.87235 0.92483 0.93677 0.94055 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00623 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05224 1.09010 1.09030 1.10979 1.13456 Alpha virt. eigenvalues -- 1.15771 1.16325 1.17332 1.20257 1.23272 Alpha virt. eigenvalues -- 1.27393 1.27414 1.27709 1.29190 1.30511 Alpha virt. eigenvalues -- 1.31567 1.34017 1.35603 1.36655 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41430 1.45457 1.49115 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62062 1.69675 1.73419 1.77569 Alpha virt. eigenvalues -- 1.83149 1.87386 1.91083 1.91429 1.94413 Alpha virt. eigenvalues -- 1.94516 1.99510 2.03813 2.04679 2.09430 Alpha virt. eigenvalues -- 2.14118 2.16329 2.42466 2.46487 2.52181 Alpha virt. eigenvalues -- 2.61829 3.24346 3.57050 3.76547 3.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384242 0.189942 -0.082763 -0.071536 0.140838 0.002092 2 O 0.189942 8.630447 0.189931 -0.106640 -0.106654 0.001388 3 C -0.082763 0.189931 4.384254 0.140838 -0.071539 -0.022246 4 C -0.071536 -0.106640 0.140838 6.011064 0.177712 0.388035 5 C 0.140838 -0.106654 -0.071539 0.177712 6.011213 -0.024375 6 H 0.002092 0.001388 -0.022246 0.388035 -0.024375 0.374433 7 H -0.022239 0.001387 0.002092 -0.024383 0.388031 -0.000081 8 O -0.001265 -0.045232 0.576630 -0.083322 0.003747 -0.000965 9 O 0.576619 -0.045233 -0.001265 0.003747 -0.083319 -0.000002 10 C 0.002641 0.002768 -0.021850 -0.016614 -0.030390 0.000213 11 C 0.001840 -0.000997 -0.016287 0.047402 -0.020830 -0.009041 12 C -0.016334 -0.000998 0.001843 -0.020862 0.047374 0.000753 13 C -0.021871 0.002774 0.002640 -0.030399 -0.016661 0.000049 14 H 0.000058 -0.000207 0.000658 0.000984 -0.000164 -0.000006 15 H -0.000045 0.000036 0.001453 -0.011933 0.000592 -0.000101 16 H 0.001454 0.000036 -0.000045 0.000593 -0.011956 -0.000007 17 H 0.000660 -0.000207 0.000058 -0.000164 0.000984 0.000000 18 C -0.000004 -0.000012 0.000389 -0.031889 -0.005430 -0.001199 19 H 0.000000 0.000000 0.000054 -0.003348 0.001096 0.002411 20 H 0.000002 0.000000 -0.000021 0.001582 0.000032 0.000019 21 C 0.000390 -0.000012 -0.000004 -0.005436 -0.031938 -0.000225 22 H 0.000055 0.000000 0.000000 0.001097 -0.003350 -0.000145 23 H -0.000021 0.000000 0.000002 0.000032 0.001583 0.000008 7 8 9 10 11 12 1 C -0.022239 -0.001265 0.576619 0.002641 0.001840 -0.016334 2 O 0.001387 -0.045232 -0.045233 0.002768 -0.000997 -0.000998 3 C 0.002092 0.576630 -0.001265 -0.021850 -0.016287 0.001843 4 C -0.024383 -0.083322 0.003747 -0.016614 0.047402 -0.020862 5 C 0.388031 0.003747 -0.083319 -0.030390 -0.020830 0.047374 6 H -0.000081 -0.000965 -0.000002 0.000213 -0.009041 0.000753 7 H 0.374443 -0.000002 -0.000964 0.000050 0.000753 -0.009065 8 O -0.000002 8.142059 -0.000001 -0.001945 -0.001869 0.000004 9 O -0.000964 -0.000001 8.142056 0.000119 0.000004 -0.001869 10 C 0.000050 -0.001945 0.000119 5.308879 0.439960 -0.108412 11 C 0.000753 -0.001869 0.000004 0.439960 5.483040 -0.041137 12 C -0.009065 0.000004 -0.001869 -0.108412 -0.041137 5.483448 13 C 0.000213 0.000119 -0.001947 0.407266 -0.108401 0.439879 14 H 0.000000 0.000294 0.000000 0.401363 -0.035661 0.002503 15 H -0.000007 0.002100 0.000000 -0.037535 0.395526 0.000054 16 H -0.000102 0.000000 0.002105 0.003349 0.000054 0.395528 17 H -0.000006 0.000000 0.000295 -0.032209 0.002503 -0.035675 18 C -0.000225 0.000014 0.000000 -0.103331 0.266989 -0.062001 19 H -0.000145 0.000001 0.000000 0.003979 -0.046010 0.002996 20 H 0.000008 0.000000 0.000000 -0.001002 -0.051858 0.003450 21 C -0.001204 0.000000 0.000014 0.010139 -0.062003 0.267005 22 H 0.002414 0.000000 0.000001 -0.000345 0.002997 -0.046017 23 H 0.000019 0.000000 0.000000 0.000042 0.003450 -0.051850 13 14 15 16 17 18 1 C -0.021871 0.000058 -0.000045 0.001454 0.000660 -0.000004 2 O 0.002774 -0.000207 0.000036 0.000036 -0.000207 -0.000012 3 C 0.002640 0.000658 0.001453 -0.000045 0.000058 0.000389 4 C -0.030399 0.000984 -0.011933 0.000593 -0.000164 -0.031889 5 C -0.016661 -0.000164 0.000592 -0.011956 0.000984 -0.005430 6 H 0.000049 -0.000006 -0.000101 -0.000007 0.000000 -0.001199 7 H 0.000213 0.000000 -0.000007 -0.000102 -0.000006 -0.000225 8 O 0.000119 0.000294 0.002100 0.000000 0.000000 0.000014 9 O -0.001947 0.000000 0.000000 0.002105 0.000295 0.000000 10 C 0.407266 0.401363 -0.037535 0.003349 -0.032209 -0.103331 11 C -0.108401 -0.035661 0.395526 0.000054 0.002503 0.266989 12 C 0.439879 0.002503 0.000054 0.395528 -0.035675 -0.062001 13 C 5.308940 -0.032210 0.003346 -0.037551 0.401368 0.010137 14 H -0.032210 0.395693 -0.001859 -0.000031 -0.001393 0.001770 15 H 0.003346 -0.001859 0.412487 0.000001 -0.000031 -0.031468 16 H -0.037551 -0.000031 0.000001 0.412498 -0.001860 0.002133 17 H 0.401368 -0.001393 -0.000031 -0.001860 0.395701 0.000025 18 C 0.010137 0.001770 -0.031468 0.002133 0.000025 5.441416 19 H -0.000345 -0.000021 -0.000993 -0.000045 0.000001 0.387059 20 H 0.000042 -0.000041 -0.001019 -0.000017 -0.000005 0.396784 21 C -0.103347 0.000025 0.002133 -0.031458 0.001771 0.231158 22 H 0.003981 0.000001 -0.000045 -0.000993 -0.000021 -0.037066 23 H -0.001003 -0.000005 -0.000017 -0.001020 -0.000041 -0.042565 19 20 21 22 23 1 C 0.000000 0.000002 0.000390 0.000055 -0.000021 2 O 0.000000 0.000000 -0.000012 0.000000 0.000000 3 C 0.000054 -0.000021 -0.000004 0.000000 0.000002 4 C -0.003348 0.001582 -0.005436 0.001097 0.000032 5 C 0.001096 0.000032 -0.031938 -0.003350 0.001583 6 H 0.002411 0.000019 -0.000225 -0.000145 0.000008 7 H -0.000145 0.000008 -0.001204 0.002414 0.000019 8 O 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000014 0.000001 0.000000 10 C 0.003979 -0.001002 0.010139 -0.000345 0.000042 11 C -0.046010 -0.051858 -0.062003 0.002997 0.003450 12 C 0.002996 0.003450 0.267005 -0.046017 -0.051850 13 C -0.000345 0.000042 -0.103347 0.003981 -0.001003 14 H -0.000021 -0.000041 0.000025 0.000001 -0.000005 15 H -0.000993 -0.001019 0.002133 -0.000045 -0.000017 16 H -0.000045 -0.000017 -0.031458 -0.000993 -0.001020 17 H 0.000001 -0.000005 0.001771 -0.000021 -0.000041 18 C 0.387059 0.396784 0.231158 -0.037066 -0.042565 19 H 0.495907 -0.026090 -0.037060 -0.004336 0.002062 20 H -0.026090 0.473382 -0.042564 0.002062 -0.005572 21 C -0.037060 -0.042564 5.441358 0.387062 0.396792 22 H -0.004336 0.002062 0.387062 0.495927 -0.026087 23 H 0.002062 -0.005572 0.396792 -0.026087 0.473371 Mulliken charges: 1 1 C 0.915245 2 O -0.712517 3 C 0.915179 4 C -0.366559 5 C -0.366598 6 H 0.288995 7 H 0.289015 8 O -0.590369 9 O -0.590360 10 C -0.227133 11 C -0.250423 12 C -0.250614 13 C -0.227020 14 H 0.268247 15 H 0.267327 16 H 0.267334 17 H 0.268247 18 C -0.422682 19 H 0.222828 20 H 0.250826 21 C -0.422597 22 H 0.222811 23 H 0.250818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915245 2 O -0.712517 3 C 0.915179 4 C -0.077564 5 C -0.077583 8 O -0.590369 9 O -0.590360 10 C 0.041114 11 C 0.016904 12 C 0.016720 13 C 0.041226 18 C 0.050972 21 C 0.051032 APT charges: 1 1 C -0.145762 2 O -0.531602 3 C -0.145848 4 C -0.508590 5 C -0.508567 6 H 0.605580 7 H 0.605604 8 O 0.252529 9 O 0.252502 10 C -0.499322 11 C -0.356170 12 C -0.356292 13 C -0.499100 14 H 0.553479 15 H 0.566002 16 H 0.565944 17 H 0.553428 18 C -1.287432 19 H 0.453182 20 H 0.632335 21 C -1.287361 22 H 0.453135 23 H 0.632325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145762 2 O -0.531602 3 C -0.145848 4 C 0.096990 5 C 0.097037 8 O 0.252529 9 O 0.252502 10 C 0.054157 11 C 0.209832 12 C 0.209652 13 C 0.054329 18 C -0.201916 21 C -0.201901 Electronic spatial extent (au): = 1863.7390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= -0.0003 Z= -2.2655 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1164 YY= -85.0847 ZZ= -71.4827 XY= -0.0020 XZ= -0.5006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5552 YY= -4.5234 ZZ= 9.0786 XY= -0.0020 XZ= -0.5006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1303 YYY= -0.0017 ZZZ= 0.4077 XYY= -31.8145 XXY= 0.0032 XXZ= -12.6568 XZZ= 9.4494 YZZ= 0.0004 YYZ= -2.8853 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9010 YYYY= -860.8777 ZZZZ= -368.3726 XXXY= -0.0005 XXXZ= -4.7122 YYYX= -0.0153 YYYZ= 0.0023 ZZZX= 24.6882 ZZZY= 0.0013 XXYY= -394.5877 XXZZ= -276.8730 YYZZ= -179.7756 XXYZ= -0.0008 YYXZ= 2.3060 ZZXY= -0.0023 N-N= 8.246584072737D+02 E-N=-3.066468338425D+03 KE= 6.044482995805D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.082 0.000 119.008 -0.667 -0.005 88.446 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004186 0.000027800 -0.000001787 2 8 -0.000019190 0.000004742 -0.000014117 3 6 0.000005165 -0.000014882 0.000031694 4 6 -0.000001740 0.000023217 0.000003089 5 6 0.000044714 -0.000025063 -0.000024044 6 1 -0.000021577 -0.000014043 -0.000002031 7 1 -0.000019353 0.000009297 0.000007152 8 8 0.000000442 0.000007614 -0.000002456 9 8 -0.000000306 -0.000017256 0.000005663 10 6 -0.000023183 -0.000003480 -0.000050685 11 6 0.000018946 -0.000028377 0.000059827 12 6 -0.000039198 -0.000008186 0.000021760 13 6 0.000018791 0.000041072 -0.000004820 14 1 -0.000000988 0.000005378 -0.000006913 15 1 0.000013045 -0.000002521 -0.000002578 16 1 0.000006844 0.000004439 -0.000014034 17 1 -0.000002380 -0.000000015 -0.000000394 18 6 0.000007183 -0.000006110 0.000000237 19 1 0.000004216 -0.000002854 0.000000051 20 1 0.000001297 -0.000000496 -0.000000744 21 6 0.000010590 -0.000000480 -0.000006451 22 1 -0.000000781 0.000002168 0.000002617 23 1 0.000001648 -0.000001963 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059827 RMS 0.000017358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2757 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376021 -1.147474 -0.232825 2 8 0 1.923721 0.000084 0.339100 3 6 0 1.375952 1.147604 -0.232962 4 6 0 0.253242 0.690943 -1.083862 5 6 0 0.253149 -0.690924 -1.083709 6 1 0 -0.126043 1.323270 -1.854231 7 1 0 -0.125938 -1.323240 -1.854204 8 8 0 1.791123 2.240155 0.001062 9 8 0 1.791254 -2.239999 0.001174 10 6 0 -0.895574 0.693122 1.424873 11 6 0 -1.319517 1.355150 0.290201 12 6 0 -1.319006 -1.355172 0.289927 13 6 0 -0.895428 -0.693264 1.424752 14 1 0 -0.363022 1.225849 2.187948 15 1 0 -1.166711 2.416156 0.221196 16 1 0 -1.166005 -2.416158 0.220940 17 1 0 -0.362744 -1.226015 2.187719 18 6 0 -2.457221 0.779831 -0.534893 19 1 0 -2.426209 1.168528 -1.543759 20 1 0 -3.383089 1.130361 -0.091143 21 6 0 -2.456984 -0.780072 -0.535002 22 1 0 -2.425881 -1.168586 -1.543940 23 1 0 -3.382717 -1.130940 -0.091254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394260 0.000000 3 C 2.295078 1.394314 0.000000 4 C 2.316177 2.300567 1.480894 0.000000 5 C 1.480974 2.300585 2.316170 1.381867 0.000000 6 H 3.315076 3.280710 2.217061 1.066378 2.189627 7 H 2.217126 3.280682 3.314992 2.189552 1.066392 8 O 3.420971 2.269311 1.191974 2.437662 3.483291 9 O 1.191967 2.269298 3.420987 3.483275 2.437698 10 C 3.360937 3.099617 2.848649 2.759263 3.086767 11 C 3.715187 3.515280 2.753603 2.191527 2.923581 12 C 2.753103 3.514885 3.714848 2.923328 2.190838 13 C 2.848395 3.099512 3.360950 3.086846 2.758916 14 H 3.810128 3.185896 2.981771 3.372039 3.841540 15 H 4.401259 3.924548 2.877606 2.587624 3.656874 16 H 2.877040 3.924104 4.400906 3.656617 2.586994 17 H 2.981360 3.185692 3.810096 3.841538 3.371630 18 C 4.301104 4.534813 3.862594 2.766926 3.132160 19 H 4.641052 4.881835 4.021822 2.760262 3.293655 20 H 5.278043 5.442874 4.761185 3.794928 4.186227 21 C 3.862412 4.534675 4.300995 3.132165 2.766558 22 H 4.021682 4.881666 4.640833 3.293512 2.759922 23 H 4.760873 5.442675 5.277952 4.186255 3.794484 6 7 8 9 10 6 H 0.000000 7 H 2.646509 0.000000 8 O 2.821048 4.451395 0.000000 9 O 4.451453 2.821082 4.480154 0.000000 10 C 3.426629 3.925608 3.411581 4.224827 0.000000 11 C 2.454381 3.632751 3.246986 4.762933 1.380395 12 C 3.632441 2.453921 4.762638 3.246539 2.379685 13 C 3.925569 3.426447 4.224855 3.411338 1.386386 14 H 4.050292 4.784669 3.232898 4.629793 1.072237 15 H 2.566084 4.401542 2.971231 5.520665 2.119245 16 H 4.401270 2.565625 5.520344 2.970641 3.345177 17 H 4.784584 4.050021 4.629789 3.232468 2.132822 18 C 2.733198 3.405638 4.524182 5.239874 2.507377 19 H 2.326178 3.405368 4.617439 5.638428 3.373667 20 H 3.708645 4.442699 5.292695 6.175895 2.945712 21 C 3.405539 2.732965 5.239804 4.523980 2.906787 22 H 3.405125 2.325923 5.638232 4.617308 3.823826 23 H 4.442653 3.708313 6.175875 5.292309 3.436819 11 12 13 14 15 11 C 0.000000 12 C 2.710322 0.000000 13 C 2.379718 1.380351 0.000000 14 H 2.129095 3.343359 2.132819 0.000000 15 H 1.074172 3.775027 3.345241 2.435336 0.000000 16 H 3.775066 1.074179 2.119137 4.216410 4.832314 17 H 3.343413 2.129022 1.072238 2.451864 4.216514 18 C 1.518598 2.556188 2.906788 3.463880 2.216900 19 H 2.150116 3.310191 3.823822 4.264465 2.501595 20 H 2.110517 3.253233 3.436860 3.784730 2.581310 21 C 2.556161 1.518632 2.507315 3.977794 3.528812 22 H 3.310190 2.150129 3.373626 4.890367 4.189462 23 H 3.253144 2.110565 2.945580 4.457328 4.194067 16 17 18 19 20 16 H 0.000000 17 H 2.435136 0.000000 18 C 3.528862 3.977797 0.000000 19 H 4.189540 4.890363 1.081599 0.000000 20 H 4.194121 4.457377 1.084904 1.739876 0.000000 21 C 2.216947 3.463801 1.559903 2.194442 2.168971 22 H 2.501704 4.264401 2.194422 2.337113 2.883058 23 H 2.581291 3.784574 2.168964 2.883094 2.261301 21 22 23 21 C 0.000000 22 H 1.081604 0.000000 23 H 1.084898 1.739900 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392920 0.8974497 0.6736362 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3211657714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.148600 -0.000008 -0.021532 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.611017309 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.21D-04 3.25D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.15D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.46D-08 2.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D-10 3.16D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-12 2.24D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276364 -0.000213663 0.000078044 2 8 -0.000173017 0.000004611 -0.000777565 3 6 -0.000267717 0.000226617 0.000111005 4 6 -0.005556279 0.003449407 0.004850363 5 6 -0.005511581 -0.003453180 0.004824922 6 1 0.000550736 -0.000366251 -0.000044372 7 1 0.000553362 0.000361729 -0.000034837 8 8 0.000363314 0.000003601 -0.000055346 9 8 0.000362716 -0.000013344 -0.000046957 10 6 0.000460195 -0.002125495 0.001284727 11 6 0.005206149 -0.001776936 -0.006024436 12 6 0.005150293 0.001743271 -0.006064838 13 6 0.000501325 0.002162362 0.001329878 14 1 -0.000430596 -0.000017548 0.000205939 15 1 0.000114697 -0.000112689 -0.000135803 16 1 0.000108107 0.000114773 -0.000147068 17 1 -0.000432037 0.000022704 0.000212347 18 6 -0.000303379 -0.000014149 0.000028555 19 1 -0.000176759 -0.000016294 -0.000000092 20 1 0.000119091 0.000028558 0.000190710 21 6 -0.000299979 0.000007337 0.000021968 22 1 -0.000181762 0.000015594 0.000002455 23 1 0.000119485 -0.000031016 0.000190402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064838 RMS 0.002017329 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 = 0.000007904 at pt 43 Maximum DWI gradient std dev = 0.041285351 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27567 NET REACTION COORDINATE UP TO THIS POINT = 0.27567 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375252 -1.148043 -0.232808 2 8 0 1.923432 0.000090 0.337648 3 6 0 1.375170 1.148180 -0.232901 4 6 0 0.239754 0.697923 -1.071108 5 6 0 0.239741 -0.697908 -1.071010 6 1 0 -0.112845 1.320183 -1.863350 7 1 0 -0.112691 -1.320214 -1.863295 8 8 0 1.791904 2.240282 0.001068 9 8 0 1.792027 -2.240123 0.001187 10 6 0 -0.894572 0.687966 1.427741 11 6 0 -1.306442 1.350469 0.275534 12 6 0 -1.306008 -1.350517 0.275273 13 6 0 -0.894401 -0.688087 1.427640 14 1 0 -0.374849 1.226039 2.195825 15 1 0 -1.163431 2.413668 0.216793 16 1 0 -1.162828 -2.413693 0.216473 17 1 0 -0.374568 -1.226145 2.195660 18 6 0 -2.458041 0.779735 -0.534942 19 1 0 -2.431906 1.167760 -1.544138 20 1 0 -3.380099 1.131767 -0.084831 21 6 0 -2.457821 -0.779982 -0.535058 22 1 0 -2.431624 -1.167838 -1.544319 23 1 0 -3.379753 -1.132342 -0.084955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394320 0.000000 3 C 2.296223 1.394356 0.000000 4 C 2.323724 2.303548 1.481382 0.000000 5 C 1.481415 2.303548 2.323718 1.395831 0.000000 6 H 3.311380 3.276196 2.214077 1.067324 2.196545 7 H 2.214070 3.276148 3.311327 2.196510 1.067328 8 O 3.421847 2.269151 1.192097 2.436719 3.491635 9 O 1.192097 2.269147 3.421866 3.491631 2.436725 10 C 3.358639 3.098809 2.849782 2.744274 3.074259 11 C 3.700332 3.501352 2.736873 2.151740 2.898225 12 C 2.736476 3.501044 3.700060 2.897970 2.151213 13 C 2.849557 3.098686 3.358605 3.074260 2.744017 14 H 3.820652 3.199667 2.994552 3.365932 3.840769 15 H 4.396912 3.920292 2.871965 2.563474 3.648182 16 H 2.871511 3.919952 4.396625 3.647911 2.562953 17 H 2.994232 3.199478 3.820590 3.840729 3.365642 18 C 4.301366 4.535038 3.862705 2.751775 3.122311 19 H 4.645103 4.886056 4.026606 2.753593 3.292760 20 H 5.275680 5.439358 4.757602 3.776811 4.174147 21 C 3.862548 4.534920 4.301271 3.122253 2.751512 22 H 4.026507 4.885935 4.644937 3.292606 2.753370 23 H 4.757330 5.439188 5.275601 4.174111 3.776477 6 7 8 9 10 6 H 0.000000 7 H 2.640397 0.000000 8 O 2.819699 4.447523 0.000000 9 O 4.447563 2.819659 4.480405 0.000000 10 C 3.441231 3.933833 3.415000 4.222153 0.000000 11 C 2.449575 3.623834 3.235251 4.750592 1.391448 12 C 3.623533 2.449163 4.750377 3.234863 2.377578 13 C 3.933776 3.441062 4.222166 3.414745 1.376053 14 H 4.068711 4.798811 3.246608 4.639620 1.072188 15 H 2.574186 4.401442 2.968266 5.517154 2.125259 16 H 4.401131 2.573697 5.516912 2.967767 3.340572 17 H 4.798734 4.068482 4.639606 3.246228 2.126952 18 C 2.748945 3.416866 4.525764 5.241189 2.510973 19 H 2.345885 3.416231 4.623693 5.642988 3.380187 20 H 3.724725 4.455457 5.290160 6.174781 2.943243 21 C 3.416719 2.748763 5.241143 4.525569 2.907095 22 H 3.415957 2.345722 5.642844 4.623593 3.826183 23 H 4.455363 3.724444 6.174790 5.289793 3.431894 11 12 13 14 15 11 C 0.000000 12 C 2.700986 0.000000 13 C 2.377569 1.391468 0.000000 14 H 2.137958 3.345776 2.126951 0.000000 15 H 1.074381 3.767338 3.340570 2.439034 0.000000 16 H 3.767363 1.074384 2.125252 4.217392 4.827360 17 H 3.345775 2.137974 1.072188 2.452184 4.217399 18 C 1.519470 2.553743 2.907095 3.463520 2.216046 19 H 2.147384 3.304486 3.826167 4.268747 2.502437 20 H 2.116068 3.254730 3.431928 3.773831 2.578344 21 C 2.553733 1.519481 2.510958 3.977514 3.527056 22 H 3.304507 2.147394 3.380201 4.893838 4.187721 23 H 3.254677 2.116078 2.943175 4.448974 4.192532 16 17 18 19 20 16 H 0.000000 17 H 2.439017 0.000000 18 C 3.527064 3.977512 0.000000 19 H 4.187734 4.893824 1.081537 0.000000 20 H 4.192536 4.449000 1.084766 1.740673 0.000000 21 C 2.216036 3.463499 1.559717 2.193767 2.169813 22 H 2.502476 4.268761 2.193759 2.335598 2.884076 23 H 2.578270 3.773744 2.169811 2.884112 2.264110 21 22 23 21 C 0.000000 22 H 1.081539 0.000000 23 H 1.084763 1.740676 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415727 0.8997432 0.6746715 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8641658922 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= 0.000036 0.000000 0.000017 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.613179748 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 6.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.23D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.23D-06 3.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.55D-08 2.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-10 3.01D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.25D-12 2.23D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562666 -0.000528025 0.000142903 2 8 -0.000248050 0.000001663 -0.001742240 3 6 -0.000567673 0.000529990 0.000149835 4 6 -0.012161404 0.006854374 0.010935340 5 6 -0.012147934 -0.006854866 0.010925875 6 1 0.001144282 -0.000519854 -0.000362297 7 1 0.001144567 0.000518973 -0.000364127 8 8 0.000858866 0.000051496 -0.000034561 9 8 0.000858027 -0.000050340 -0.000033013 10 6 0.001001473 -0.004329027 0.002704728 11 6 0.011543137 -0.003991773 -0.013205888 12 6 0.011527753 0.003988505 -0.013200528 13 6 0.001001932 0.004330298 0.002708115 14 1 -0.000946679 -0.000012612 0.000543208 15 1 0.000202831 -0.000226392 -0.000301339 16 1 0.000200762 0.000225783 -0.000300348 17 1 -0.000946726 0.000012582 0.000543210 18 6 -0.000759432 -0.000065113 0.000021607 19 1 -0.000422058 -0.000051063 -0.000025649 20 1 0.000233168 0.000100081 0.000449566 21 6 -0.000764237 0.000064252 0.000021806 22 1 -0.000422329 0.000050803 -0.000025433 23 1 0.000232390 -0.000099737 0.000449230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013205888 RMS 0.004412152 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 = 0.000005739 at pt 69 Maximum DWI gradient std dev = 0.018491349 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 0.55128 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374641 -1.148585 -0.232692 2 8 0 1.923273 0.000091 0.336180 3 6 0 1.374554 1.148724 -0.232779 4 6 0 0.226273 0.705245 -1.058557 5 6 0 0.226270 -0.705230 -1.058469 6 1 0 -0.099006 1.316422 -1.872114 7 1 0 -0.098843 -1.316450 -1.872068 8 8 0 1.792641 2.240358 0.001073 9 8 0 1.792764 -2.240198 0.001192 10 6 0 -0.893469 0.683052 1.430715 11 6 0 -1.293521 1.345983 0.260749 12 6 0 -1.293100 -1.346033 0.260494 13 6 0 -0.893299 -0.683173 1.430616 14 1 0 -0.387216 1.226461 2.203917 15 1 0 -1.161050 2.411354 0.212798 16 1 0 -1.160471 -2.411386 0.212490 17 1 0 -0.386933 -1.226568 2.203753 18 6 0 -2.458931 0.779652 -0.534915 19 1 0 -2.437534 1.166943 -1.544491 20 1 0 -3.377266 1.133240 -0.078785 21 6 0 -2.458715 -0.779900 -0.535031 22 1 0 -2.437254 -1.167023 -1.544671 23 1 0 -3.376928 -1.133810 -0.078914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394299 0.000000 3 C 2.297309 1.394333 0.000000 4 C 2.331842 2.307020 1.482272 0.000000 5 C 1.482304 2.307020 2.331837 1.410476 0.000000 6 H 3.306902 3.270918 2.210638 1.068278 2.203384 7 H 2.210630 3.270870 3.306849 2.203350 1.068285 8 O 3.422617 2.268955 1.192119 2.435754 3.500377 9 O 1.192120 2.268953 3.422636 3.500371 2.435757 10 C 3.356506 3.098141 2.850962 2.729614 3.062218 11 C 3.685843 3.487819 2.720497 2.112082 2.873600 12 C 2.720121 3.487525 3.685581 2.873349 2.111582 13 C 2.850746 3.098018 3.356469 3.062210 2.729371 14 H 3.831715 3.214153 3.007883 3.360323 3.840697 15 H 4.393330 3.916945 2.867413 2.540042 3.640587 16 H 2.866992 3.916631 4.393062 3.640331 2.539558 17 H 3.007572 3.213965 3.831649 3.840650 3.360045 18 C 4.301826 4.535442 3.863043 2.736797 3.112762 19 H 4.649210 4.890307 4.031493 2.746846 3.291976 20 H 5.273616 5.436169 4.754339 3.758806 4.162358 21 C 3.862894 4.535329 4.301732 3.112699 2.736550 22 H 4.031398 4.890189 4.649045 3.291819 2.746636 23 H 4.754080 5.436007 5.273539 4.162318 3.758490 6 7 8 9 10 6 H 0.000000 7 H 2.632872 0.000000 8 O 2.817946 4.442663 0.000000 9 O 4.442704 2.817905 4.480557 0.000000 10 C 3.455576 3.941803 3.418225 4.219570 0.000000 11 C 2.444759 3.614514 3.223622 4.738483 1.402975 12 C 3.614214 2.444370 4.738280 3.223247 2.376196 13 C 3.941739 3.455419 4.219585 3.417969 1.366225 14 H 4.087198 4.812817 3.260719 4.649950 1.072113 15 H 2.583345 4.401303 2.966203 5.514230 2.131185 16 H 4.401003 2.582889 5.514008 2.965729 3.336301 17 H 4.812732 4.086978 4.649938 3.260337 2.121512 18 C 2.765043 3.428066 4.527340 5.242501 2.514698 19 H 2.366092 3.426955 4.629835 5.647403 3.386759 20 H 3.741199 4.468210 5.287724 6.173790 2.941174 21 C 3.427912 2.764878 5.242461 4.527149 2.907642 22 H 3.426678 2.365942 5.647263 4.629735 3.828704 23 H 4.468107 3.740936 6.173804 5.287365 3.427468 11 12 13 14 15 11 C 0.000000 12 C 2.692016 0.000000 13 C 2.376181 1.403000 0.000000 14 H 2.147458 3.348916 2.121512 0.000000 15 H 1.074646 3.760009 3.336295 2.442815 0.000000 16 H 3.760033 1.074649 2.131181 4.218724 4.822740 17 H 3.348907 2.147479 1.072113 2.453029 4.218724 18 C 1.520523 2.551544 2.907640 3.463068 2.214954 19 H 2.144694 3.298901 3.828688 4.272927 2.503205 20 H 2.121917 3.256632 3.427497 3.762953 2.574919 21 C 2.551533 1.520535 2.514687 3.977239 3.525235 22 H 3.298919 2.144704 3.386774 4.897278 4.185950 23 H 3.256582 2.121928 2.941117 4.440785 4.190871 16 17 18 19 20 16 H 0.000000 17 H 2.442802 0.000000 18 C 3.525242 3.977235 0.000000 19 H 4.185965 4.897263 1.081524 0.000000 20 H 4.190870 4.440806 1.084628 1.741415 0.000000 21 C 2.214942 3.463052 1.559552 2.193092 2.170714 22 H 2.503244 4.272943 2.193085 2.333966 2.885074 23 H 2.574840 3.762877 2.170713 2.885107 2.267050 21 22 23 21 C 0.000000 22 H 1.081526 0.000000 23 H 1.084625 1.741418 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2436995 0.9019209 0.6756370 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3688741205 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= 0.000019 0.000000 0.000033 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.617027300 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 6.77D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-06 3.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.62D-08 2.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-10 2.76D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.36D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751155 -0.000776639 0.000326200 2 8 -0.000172256 0.000001440 -0.002829379 3 6 -0.000755777 0.000778197 0.000331330 4 6 -0.019111160 0.010622240 0.017232240 5 6 -0.019101959 -0.010624281 0.017223906 6 1 0.001732922 -0.000714111 -0.000693094 7 1 0.001733852 0.000714580 -0.000693655 8 8 0.001332965 0.000048679 -0.000029033 9 8 0.001332885 -0.000047186 -0.000027827 10 6 0.001617280 -0.006339794 0.004133030 11 6 0.018127772 -0.006216487 -0.020749435 12 6 0.018115521 0.006216711 -0.020742911 13 6 0.001614954 0.006338548 0.004134009 14 1 -0.001536983 0.000031108 0.000910152 15 1 0.000251576 -0.000321701 -0.000455993 16 1 0.000249190 0.000321350 -0.000454455 17 1 -0.001536939 -0.000031585 0.000910120 18 6 -0.001255475 -0.000109041 0.000085082 19 1 -0.000668285 -0.000098642 -0.000046970 20 1 0.000355248 0.000180060 0.000698951 21 6 -0.001260232 0.000107864 0.000086035 22 1 -0.000668416 0.000098313 -0.000046824 23 1 0.000354471 -0.000179621 0.000698521 ------------------------------------------------------------------- Cartesian Forces: Max 0.020749435 RMS 0.006914367 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 = 0.000002586 at pt 25 Maximum DWI gradient std dev = 0.009588422 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 0.82692 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374118 -1.149095 -0.232427 2 8 0 1.923244 0.000092 0.334638 3 6 0 1.374028 1.149235 -0.232511 4 6 0 0.212690 0.712673 -1.046086 5 6 0 0.212692 -0.712660 -1.046002 6 1 0 -0.085226 1.311946 -1.880077 7 1 0 -0.085055 -1.311971 -1.880035 8 8 0 1.793355 2.240383 0.001061 9 8 0 1.793478 -2.240222 0.001182 10 6 0 -0.892316 0.678553 1.433610 11 6 0 -1.280597 1.341568 0.245920 12 6 0 -1.280182 -1.341618 0.245669 13 6 0 -0.892148 -0.678674 1.433512 14 1 0 -0.400257 1.227199 2.212144 15 1 0 -1.159092 2.409030 0.208913 16 1 0 -1.158531 -2.409065 0.208617 17 1 0 -0.399974 -1.227310 2.211979 18 6 0 -2.459824 0.779567 -0.534844 19 1 0 -2.443205 1.166038 -1.544865 20 1 0 -3.374360 1.134863 -0.072811 21 6 0 -2.459611 -0.779816 -0.534959 22 1 0 -2.442926 -1.166121 -1.545044 23 1 0 -3.374028 -1.135430 -0.072943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394178 0.000000 3 C 2.298330 1.394212 0.000000 4 C 2.340328 2.310881 1.483643 0.000000 5 C 1.483674 2.310881 2.340325 1.425333 0.000000 6 H 3.301690 3.264947 2.206892 1.069310 2.209857 7 H 2.206882 3.264897 3.301635 2.209820 1.069317 8 O 3.423279 2.268711 1.192055 2.434937 3.509316 9 O 1.192055 2.268709 3.423298 3.509310 2.434938 10 C 3.354504 3.097649 2.851985 2.714976 3.050408 11 C 3.671475 3.474482 2.704242 2.072364 2.849355 12 C 2.703877 3.474197 3.671218 2.849107 2.071878 13 C 2.851773 3.097528 3.354466 3.050396 2.714740 14 H 3.843320 3.229470 3.021673 3.355071 3.841129 15 H 4.390010 3.914025 2.863327 2.516830 3.633394 16 H 2.862928 3.913727 4.389755 3.633150 2.516369 17 H 3.021365 3.229283 3.843252 3.841078 3.354798 18 C 4.302360 4.535953 3.863481 2.721796 3.103283 19 H 4.653417 4.894675 4.036561 2.740091 3.291225 20 H 5.271620 5.433077 4.751095 3.740646 4.150588 21 C 3.863337 4.535844 4.302267 3.103219 2.721559 22 H 4.036468 4.894558 4.653252 3.291067 2.739886 23 H 4.750843 5.432920 5.271546 4.150546 3.740340 6 7 8 9 10 6 H 0.000000 7 H 2.623917 0.000000 8 O 2.815980 4.436910 0.000000 9 O 4.436955 2.815939 4.480605 0.000000 10 C 3.468877 3.948936 3.421161 4.217178 0.000000 11 C 2.439192 3.604202 3.212009 4.726421 1.414552 12 C 3.603904 2.438816 4.726224 3.211644 2.375443 13 C 3.948869 3.468725 4.217195 3.420905 1.357227 14 H 4.105204 4.826247 3.275265 4.660884 1.072030 15 H 2.592424 4.400353 2.964555 5.511477 2.136728 16 H 4.400063 2.591994 5.511269 2.964101 3.332396 17 H 4.826160 4.104987 4.660874 3.274882 2.116736 18 C 2.780612 3.438546 4.528875 5.243761 2.518352 19 H 2.386152 3.437112 4.636005 5.651757 3.393259 20 H 3.757123 4.480243 5.285160 6.172781 2.939058 21 C 3.438389 2.780456 5.243724 4.528686 2.908353 22 H 3.436832 2.386010 5.651618 4.635906 3.831395 23 H 4.480134 3.756872 6.172798 5.284807 3.423321 11 12 13 14 15 11 C 0.000000 12 C 2.683186 0.000000 13 C 2.375425 1.414579 0.000000 14 H 2.157339 3.352627 2.116737 0.000000 15 H 1.074993 3.752782 3.332390 2.446526 0.000000 16 H 3.752804 1.074996 2.136722 4.220369 4.818096 17 H 3.352614 2.157361 1.072030 2.454508 4.220368 18 C 1.521846 2.549545 2.908350 3.462388 2.213646 19 H 2.142284 3.293474 3.831379 4.276972 2.503939 20 H 2.127948 3.258828 3.423346 3.751644 2.571047 21 C 2.549533 1.521859 2.518342 3.976885 3.523271 22 H 3.293489 2.142294 3.393274 4.900707 4.184053 23 H 3.258780 2.127961 2.939006 4.432488 4.189103 16 17 18 19 20 16 H 0.000000 17 H 2.446511 0.000000 18 C 3.523276 3.976880 0.000000 19 H 4.184071 4.900692 1.081563 0.000000 20 H 4.189096 4.432505 1.084474 1.742115 0.000000 21 C 2.213632 3.462373 1.559383 2.192380 2.171714 22 H 2.503978 4.276987 2.192372 2.332160 2.886099 23 H 2.570963 3.751574 2.171712 2.886129 2.270292 21 22 23 21 C 0.000000 22 H 1.081565 0.000000 23 H 1.084471 1.742118 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2457712 0.9040477 0.6765618 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8664795195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000003 0.000000 0.000053 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.622522699 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 6.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-04 3.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.40D-06 3.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.67D-08 2.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-10 2.83D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-12 2.25D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923160 -0.000950267 0.000726501 2 8 0.000107809 0.000001478 -0.003996069 3 6 -0.000926998 0.000951665 0.000730924 4 6 -0.025639563 0.014018108 0.023033128 5 6 -0.025630757 -0.014020517 0.023025339 6 1 0.002208334 -0.000945556 -0.000898352 7 1 0.002209141 0.000946190 -0.000898687 8 8 0.001758005 -0.000039138 -0.000078881 9 8 0.001758459 0.000040695 -0.000077740 10 6 0.002207610 -0.007625425 0.005225002 11 6 0.024249201 -0.008234813 -0.027675288 12 6 0.024236682 0.008236513 -0.027668532 13 6 0.002204949 0.007623473 0.005225661 14 1 -0.002145275 0.000106701 0.001249164 15 1 0.000295700 -0.000419955 -0.000615596 16 1 0.000293091 0.000419632 -0.000613888 17 1 -0.002145200 -0.000107445 0.001249052 18 6 -0.001640377 -0.000158887 0.000157896 19 1 -0.000909283 -0.000147550 -0.000067833 20 1 0.000493225 0.000269357 0.000938637 21 6 -0.001644713 0.000157526 0.000159028 22 1 -0.000909418 0.000147164 -0.000067671 23 1 0.000492538 -0.000268951 0.000938208 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675288 RMS 0.009211219 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 = 0.000006356 at pt 18 Maximum DWI gradient std dev = 0.006643243 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 1.10256 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373613 -1.149566 -0.231961 2 8 0 1.923360 0.000092 0.332983 3 6 0 1.373522 1.149707 -0.232043 4 6 0 0.198960 0.720036 -1.033613 5 6 0 0.198967 -0.720024 -1.033533 6 1 0 -0.071976 1.306817 -1.886894 7 1 0 -0.071802 -1.306838 -1.886853 8 8 0 1.794063 2.240350 0.001019 9 8 0 1.794186 -2.240189 0.001140 10 6 0 -0.891141 0.674581 1.436303 11 6 0 -1.267592 1.337163 0.231096 12 6 0 -1.267184 -1.337212 0.230849 13 6 0 -0.890974 -0.674704 1.436205 14 1 0 -0.414055 1.228298 2.220436 15 1 0 -1.157225 2.406581 0.204882 16 1 0 -1.156680 -2.406618 0.204597 17 1 0 -0.413771 -1.228414 2.220271 18 6 0 -2.460672 0.779473 -0.534756 19 1 0 -2.449050 1.165060 -1.545282 20 1 0 -3.371202 1.136676 -0.066731 21 6 0 -2.460461 -0.779723 -0.534870 22 1 0 -2.448772 -1.165146 -1.545460 23 1 0 -3.370874 -1.137241 -0.066866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393950 0.000000 3 C 2.299273 1.393983 0.000000 4 C 2.349015 2.315051 1.485506 0.000000 5 C 1.485536 2.315052 2.349013 1.440061 0.000000 6 H 3.295808 3.258336 2.202881 1.070423 2.215789 7 H 2.202868 3.258283 3.295750 2.215751 1.070430 8 O 3.423827 2.268408 1.191921 2.434373 3.518302 9 O 1.191921 2.268406 3.423847 3.518294 2.434373 10 C 3.352571 3.097364 2.852687 2.700162 3.038643 11 C 3.657076 3.461259 2.687958 2.032513 2.825261 12 C 2.687604 3.460980 3.656824 2.825016 2.032039 13 C 2.852477 3.097245 3.352531 3.038628 2.699932 14 H 3.855418 3.245686 3.035830 3.350068 3.841884 15 H 4.386588 3.911215 2.859251 2.493500 3.626098 16 H 2.858871 3.910931 4.386345 3.625864 2.493059 17 H 3.035523 3.245500 3.855349 3.841831 3.349799 18 C 4.302862 4.536535 3.863904 2.706665 3.093696 19 H 4.657796 4.899286 4.041892 2.733461 3.290505 20 H 5.269486 5.429916 4.747621 3.722164 4.138617 21 C 3.863763 4.536427 4.302770 3.093630 2.706434 22 H 4.041800 4.899170 4.657632 3.290347 2.733262 23 H 4.747375 5.429762 5.269412 4.138574 3.721865 6 7 8 9 10 6 H 0.000000 7 H 2.613655 0.000000 8 O 2.813859 4.430356 0.000000 9 O 4.430405 2.813818 4.480540 0.000000 10 C 3.480574 3.954834 3.423739 4.215040 0.000000 11 C 2.432344 3.592543 3.200376 4.714320 1.425923 12 C 3.592248 2.431979 4.714128 3.200018 2.375256 13 C 3.954766 3.480425 4.215059 3.423484 1.349285 14 H 4.122299 4.838789 3.290265 4.672473 1.071950 15 H 2.600534 4.398066 2.962987 5.508612 2.141733 16 H 4.397786 2.600123 5.508415 2.962550 3.328874 17 H 4.838701 4.122082 4.672466 3.289879 2.112789 18 C 2.795038 3.447835 4.530340 5.244937 2.521806 19 H 2.405676 3.446485 4.642338 5.656164 3.399633 20 H 3.771847 4.491063 5.282296 6.171633 2.936554 21 C 3.447677 2.794889 5.244902 4.530153 2.909174 22 H 3.446206 2.405538 5.656027 4.642238 3.834283 23 H 4.490952 3.771604 6.171653 5.281947 3.419254 11 12 13 14 15 11 C 0.000000 12 C 2.674375 0.000000 13 C 2.375235 1.425951 0.000000 14 H 2.167453 3.356803 2.112791 0.000000 15 H 1.075417 3.745497 3.328868 2.450124 0.000000 16 H 3.745518 1.075421 2.141725 4.222288 4.813199 17 H 3.356786 2.167476 1.071950 2.456712 4.222286 18 C 1.523479 2.547729 2.909170 3.461382 2.212130 19 H 2.140323 3.288284 3.834266 4.280868 2.504648 20 H 2.134027 3.261222 3.419276 3.739552 2.566734 21 C 2.547715 1.523493 2.521797 3.976385 3.521106 22 H 3.288296 2.140334 3.399646 4.904143 4.181988 23 H 3.261174 2.134042 2.936506 4.423833 4.187214 16 17 18 19 20 16 H 0.000000 17 H 2.450106 0.000000 18 C 3.521110 3.976379 0.000000 19 H 4.182007 4.904127 1.081654 0.000000 20 H 4.187202 4.423848 1.084299 1.742780 0.000000 21 C 2.212113 3.461368 1.559197 2.191630 2.172830 22 H 2.504687 4.280883 2.191622 2.330206 2.887196 23 H 2.566645 3.739487 2.172828 2.887224 2.273917 21 22 23 21 C 0.000000 22 H 1.081656 0.000000 23 H 1.084296 1.742782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2478591 0.9061703 0.6774654 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3788672982 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000029 0.000000 0.000076 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.629446888 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-02 4.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-04 3.22D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.47D-06 3.87D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.70D-08 2.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-10 2.82D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-12 2.26D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164593 -0.001031635 0.001355278 2 8 0.000585073 0.000001631 -0.005199263 3 6 -0.001167605 0.001032884 0.001359410 4 6 -0.031166440 0.016497806 0.027895480 5 6 -0.031156251 -0.016500017 0.027886937 6 1 0.002481655 -0.001183778 -0.000922621 7 1 0.002482236 0.001184465 -0.000922796 8 8 0.002126574 -0.000205120 -0.000198483 9 8 0.002127432 0.000206707 -0.000197335 10 6 0.002685014 -0.008009332 0.005736026 11 6 0.029417290 -0.009936755 -0.033272796 12 6 0.029402941 0.009939065 -0.033264610 13 6 0.002682528 0.008006881 0.005736355 14 1 -0.002722566 0.000206996 0.001518495 15 1 0.000366341 -0.000524983 -0.000791478 16 1 0.000363600 0.000524690 -0.000789672 17 1 -0.002722420 -0.000207976 0.001518303 18 6 -0.001823125 -0.000217734 0.000197792 19 1 -0.001136608 -0.000191005 -0.000087883 20 1 0.000651666 0.000362850 0.001166023 21 6 -0.001827048 0.000216286 0.000198953 22 1 -0.001136746 0.000190548 -0.000087703 23 1 0.000651054 -0.000362473 0.001165586 ------------------------------------------------------------------- Cartesian Forces: Max 0.033272796 RMS 0.011091660 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 = 0.000008150 at pt 28 Maximum DWI gradient std dev = 0.005057474 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 1.37821 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373058 -1.149991 -0.231252 2 8 0 1.923636 0.000093 0.331179 3 6 0 1.372966 1.150132 -0.231332 4 6 0 0.185075 0.727200 -1.021077 5 6 0 0.185087 -0.727189 -1.021001 6 1 0 -0.059688 1.301118 -1.892297 7 1 0 -0.059511 -1.301135 -1.892257 8 8 0 1.794777 2.240257 0.000934 9 8 0 1.794900 -2.240096 0.001055 10 6 0 -0.889959 0.671183 1.438702 11 6 0 -1.254469 1.332731 0.216318 12 6 0 -1.254067 -1.332779 0.216074 13 6 0 -0.889793 -0.671307 1.438604 14 1 0 -0.428677 1.229783 2.228707 15 1 0 -1.155170 2.403924 0.200499 16 1 0 -1.154638 -2.403963 0.200222 17 1 0 -0.428392 -1.229905 2.228540 18 6 0 -2.461430 0.779367 -0.534672 19 1 0 -2.455166 1.164031 -1.545744 20 1 0 -3.367648 1.138698 -0.060402 21 6 0 -2.461221 -0.779617 -0.534786 22 1 0 -2.454889 -1.164119 -1.545922 23 1 0 -3.367322 -1.139261 -0.060539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393613 0.000000 3 C 2.300123 1.393645 0.000000 4 C 2.357748 2.319456 1.487835 0.000000 5 C 1.487865 2.319457 2.357746 1.454389 0.000000 6 H 3.289341 3.251167 2.198659 1.071594 2.221058 7 H 2.198644 3.251112 3.289281 2.221018 1.071601 8 O 3.424257 2.268040 1.191740 2.434130 3.527207 9 O 1.191741 2.268039 3.424277 3.527199 2.434129 10 C 3.350622 3.097303 2.852934 2.685023 3.026765 11 C 3.642544 3.448111 2.671544 1.992511 2.801169 12 C 2.671198 3.447839 3.642296 2.800927 1.992049 13 C 2.852727 3.097184 3.350582 3.026747 2.684799 14 H 3.867941 3.262840 3.050254 3.345202 3.842791 15 H 4.382768 3.908264 2.854811 2.469799 3.618317 16 H 2.854447 3.907993 4.382535 3.618092 2.469377 17 H 3.049948 3.262654 3.867872 3.842735 3.344936 18 C 4.303230 4.537154 3.864204 2.691338 3.083874 19 H 4.662391 4.904233 4.047526 2.727081 3.289834 20 H 5.267027 5.426549 4.743708 3.703251 4.126282 21 C 3.864066 4.537048 4.303139 3.083806 2.691115 22 H 4.047435 4.904118 4.662228 3.289675 2.726889 23 H 4.743465 5.426399 5.266956 4.126238 3.702959 6 7 8 9 10 6 H 0.000000 7 H 2.602253 0.000000 8 O 2.811645 4.423123 0.000000 9 O 4.423174 2.811604 4.480353 0.000000 10 C 3.490232 3.959163 3.425927 4.213175 0.000000 11 C 2.423790 3.579283 3.188713 4.702136 1.436919 12 C 3.578992 2.423433 4.701949 3.188363 2.375554 13 C 3.959095 3.490084 4.213196 3.425672 1.342490 14 H 4.138105 4.850172 3.305719 4.684740 1.071878 15 H 2.606925 4.394037 2.961216 5.505417 2.146131 16 H 4.393766 2.606531 5.505230 2.960794 3.325720 17 H 4.850084 4.137888 4.684734 3.305330 2.109745 18 C 2.807799 3.455538 4.531707 5.245999 2.524961 19 H 2.424296 3.454892 4.648924 5.660718 3.405832 20 H 3.784814 4.500250 5.278998 6.170245 2.933398 21 C 3.455381 2.807654 5.245965 4.531521 2.910041 22 H 3.454614 2.424161 5.660583 4.648824 3.837358 23 H 4.500137 3.784575 6.170267 5.278653 3.415078 11 12 13 14 15 11 C 0.000000 12 C 2.665510 0.000000 13 C 2.375529 1.436948 0.000000 14 H 2.177669 3.361351 2.109747 0.000000 15 H 1.075902 3.738044 3.325714 2.453575 0.000000 16 H 3.738063 1.075906 2.146120 4.224439 4.807888 17 H 3.361331 2.177692 1.071878 2.459687 4.224437 18 C 1.525435 2.546076 2.910037 3.459945 2.210424 19 H 2.138924 3.283398 3.837342 4.284561 2.505332 20 H 2.140035 3.263719 3.415098 3.726374 2.562016 21 C 2.546060 1.525450 2.524952 3.975653 3.518714 22 H 3.283406 2.138936 3.405845 4.907557 4.179735 23 H 3.263671 2.140049 2.933353 4.414596 4.185202 16 17 18 19 20 16 H 0.000000 17 H 2.453553 0.000000 18 C 3.518717 3.975646 0.000000 19 H 4.179756 4.907542 1.081792 0.000000 20 H 4.185186 4.414608 1.084104 1.743418 0.000000 21 C 2.210406 3.459931 1.558984 2.190854 2.174071 22 H 2.505371 4.284575 2.190846 2.328150 2.888402 23 H 2.561921 3.726314 2.174069 2.888428 2.277959 21 22 23 21 C 0.000000 22 H 1.081794 0.000000 23 H 1.084100 1.743420 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500234 0.9083261 0.6783638 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9243792927 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000059 0.000000 0.000100 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.637481338 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.30D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 3.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-04 3.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.54D-06 3.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.70D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.72D-10 2.76D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-12 2.27D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001529451 -0.001021518 0.002163613 2 8 0.001219464 0.000001842 -0.006396667 3 6 -0.001531691 0.001022622 0.002167749 4 6 -0.035378101 0.017866958 0.031640005 5 6 -0.035365326 -0.017868359 0.031629658 6 1 0.002521743 -0.001395513 -0.000773292 7 1 0.002522072 0.001396206 -0.000773390 8 8 0.002436615 -0.000426833 -0.000382189 9 8 0.002437791 0.000428439 -0.000381001 10 6 0.003017226 -0.007624910 0.005625207 11 6 0.033374957 -0.011259244 -0.037256142 12 6 0.033357541 0.011261333 -0.037245406 13 6 0.003015143 0.007622071 0.005625262 14 1 -0.003236607 0.000319861 0.001696378 15 1 0.000476477 -0.000631168 -0.000983823 16 1 0.000473674 0.000630894 -0.000981959 17 1 -0.003236373 -0.000321045 0.001696118 18 6 -0.001770672 -0.000279847 0.000192467 19 1 -0.001341432 -0.000223306 -0.000104386 20 1 0.000826665 0.000452170 0.001376433 21 6 -0.001774257 0.000278389 0.000193587 22 1 -0.001341554 0.000222764 -0.000104186 23 1 0.000826097 -0.000451807 0.001375965 ------------------------------------------------------------------- Cartesian Forces: Max 0.037256142 RMS 0.012470430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008438 at pt 19 Maximum DWI gradient std dev = 0.004004903 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.65385 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372389 -1.150363 -0.230270 2 8 0 1.924085 0.000093 0.329194 3 6 0 1.372296 1.150504 -0.230349 4 6 0 0.171054 0.734062 -1.008433 5 6 0 0.171071 -0.734051 -1.008361 6 1 0 -0.048730 1.294951 -1.896109 7 1 0 -0.048552 -1.294966 -1.896069 8 8 0 1.795508 2.240102 0.000795 9 8 0 1.795632 -2.239940 0.000916 10 6 0 -0.888783 0.668349 1.440737 11 6 0 -1.241222 1.328255 0.201622 12 6 0 -1.240828 -1.328302 0.201383 13 6 0 -0.888618 -0.668474 1.440639 14 1 0 -0.444181 1.231659 2.236858 15 1 0 -1.152708 2.401018 0.195606 16 1 0 -1.152189 -2.401058 0.195338 17 1 0 -0.443895 -1.231786 2.236691 18 6 0 -2.462058 0.779247 -0.534604 19 1 0 -2.461617 1.162980 -1.546240 20 1 0 -3.363587 1.140926 -0.053717 21 6 0 -2.461850 -0.779498 -0.534718 22 1 0 -2.461339 -1.163071 -1.546416 23 1 0 -3.363264 -1.141487 -0.053857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393168 0.000000 3 C 2.300867 1.393199 0.000000 4 C 2.366389 2.324021 1.490577 0.000000 5 C 1.490605 2.324022 2.366388 1.468113 0.000000 6 H 3.282401 3.243552 2.194296 1.072786 2.225592 7 H 2.194281 3.243496 3.282340 2.225551 1.072793 8 O 3.424568 2.267601 1.191536 2.434244 3.535926 9 O 1.191537 2.267601 3.424588 3.535919 2.434242 10 C 3.348563 3.097470 2.852627 2.669458 3.014647 11 C 3.627815 3.435034 2.654933 1.952389 2.777001 12 C 2.654598 3.434770 3.627573 2.776763 1.951941 13 C 2.852422 3.097352 3.348524 3.014625 2.669240 14 H 3.880809 3.280948 3.064847 3.340364 3.843696 15 H 4.378332 3.904989 2.849714 2.445566 3.609790 16 H 2.849364 3.904729 4.378108 3.609573 2.445163 17 H 3.064541 3.280762 3.880740 3.843637 3.340102 18 C 4.303370 4.537783 3.864282 2.675787 3.073741 19 H 4.667219 4.909576 4.053469 2.721059 3.289238 20 H 5.264090 5.422877 4.739186 3.683844 4.113477 21 C 3.864145 4.537679 4.303280 3.073671 2.675570 22 H 4.053378 4.909461 4.667057 3.289078 2.720873 23 H 4.738946 5.422729 5.264020 4.113430 3.683559 6 7 8 9 10 6 H 0.000000 7 H 2.589917 0.000000 8 O 2.809407 4.415354 0.000000 9 O 4.415408 2.809367 4.480041 0.000000 10 C 3.497551 3.961675 3.427719 4.211568 0.000000 11 C 2.413218 3.564275 3.177031 4.689859 1.447445 12 C 3.563990 2.412869 4.689678 3.176690 2.376247 13 C 3.961608 3.497403 4.211590 3.427463 1.336822 14 H 4.152325 4.860190 3.321618 4.697680 1.071820 15 H 2.611019 4.388001 2.959024 5.501736 2.149919 16 H 4.387740 2.610640 5.501557 2.958616 3.322900 17 H 4.860102 4.152107 4.697676 3.321226 2.107601 18 C 2.818474 3.461352 4.532948 5.246922 2.527740 19 H 2.441689 3.462190 4.655815 5.665485 3.411817 20 H 3.795577 4.507470 5.275170 6.168531 2.929399 21 C 3.461195 2.818331 5.246889 4.532763 2.910880 22 H 3.461913 2.441556 5.665350 4.655715 3.840588 23 H 4.507356 3.795342 6.168554 5.274827 3.410627 11 12 13 14 15 11 C 0.000000 12 C 2.656557 0.000000 13 C 2.376219 1.447474 0.000000 14 H 2.187874 3.366186 2.107603 0.000000 15 H 1.076425 3.730365 3.322895 2.456852 0.000000 16 H 3.730381 1.076429 2.149906 4.226786 4.802076 17 H 3.366162 2.187897 1.071820 2.463446 4.226785 18 C 1.527704 2.544571 2.910875 3.457963 2.208561 19 H 2.138153 3.278871 3.840572 4.287959 2.505993 20 H 2.145862 3.266231 3.410645 3.711860 2.556947 21 C 2.544553 1.527719 2.527730 3.974591 3.516092 22 H 3.278876 2.138165 3.411829 4.910888 4.177306 23 H 3.266184 2.145876 2.929358 4.404571 4.183076 16 17 18 19 20 16 H 0.000000 17 H 2.456827 0.000000 18 C 3.516094 3.974583 0.000000 19 H 4.177327 4.910872 1.081969 0.000000 20 H 4.183056 4.404581 1.083890 1.744035 0.000000 21 C 2.208540 3.457949 1.558745 2.190068 2.175435 22 H 2.506031 4.287971 2.190060 2.326051 2.889740 23 H 2.556848 3.711803 2.175433 2.889765 2.282413 21 22 23 21 C 0.000000 22 H 1.081971 0.000000 23 H 1.083887 1.744037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523114 0.9105435 0.6792692 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.5177905937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000091 0.000000 0.000125 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646283114 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-04 3.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.60D-06 3.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.70D-08 2.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-10 2.72D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-12 2.28D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002031458 -0.000935928 0.003076496 2 8 0.001956627 0.000002066 -0.007552780 3 6 -0.002033077 0.000936911 0.003080865 4 6 -0.038173217 0.018177727 0.034257425 5 6 -0.038157151 -0.018177763 0.034244521 6 1 0.002345429 -0.001556633 -0.000493755 7 1 0.002345545 0.001557320 -0.000493896 8 8 0.002685591 -0.000680132 -0.000613983 9 8 0.002687005 0.000681769 -0.000612740 10 6 0.003206627 -0.006741665 0.004983771 11 6 0.036041924 -0.012172473 -0.039632435 12 6 0.036020556 0.012173584 -0.039618306 13 6 0.003204982 0.006738531 0.004983746 14 1 -0.003669995 0.000431939 0.001777906 15 1 0.000623205 -0.000728764 -0.001183542 16 1 0.000620378 0.000728479 -0.001181632 17 1 -0.003669675 -0.000433286 0.001777608 18 6 -0.001492972 -0.000335998 0.000150027 19 1 -0.001515781 -0.000240876 -0.000113891 20 1 0.001009130 0.000528721 0.001563849 21 6 -0.001496374 0.000334576 0.000151089 22 1 -0.001515858 0.000240242 -0.000113666 23 1 0.001008559 -0.000528348 0.001563323 ------------------------------------------------------------------- Cartesian Forces: Max 0.039632435 RMS 0.013347144 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 = 0.000007995 at pt 29 Maximum DWI gradient std dev = 0.003344591 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.92949 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371549 -1.150677 -0.228995 2 8 0 1.924721 0.000094 0.326998 3 6 0 1.371456 1.150819 -0.229072 4 6 0 0.156936 0.740547 -0.995646 5 6 0 0.156959 -0.740535 -0.995579 6 1 0 -0.039401 1.288429 -1.898237 7 1 0 -0.039223 -1.288440 -1.898198 8 8 0 1.796262 2.239881 0.000594 9 8 0 1.796387 -2.239719 0.000716 10 6 0 -0.887619 0.666034 1.442362 11 6 0 -1.227869 1.323734 0.187040 12 6 0 -1.227483 -1.323781 0.186807 13 6 0 -0.887454 -0.666160 1.442264 14 1 0 -0.460627 1.233915 2.244792 15 1 0 -1.149673 2.397850 0.190094 16 1 0 -1.149166 -2.397892 0.189835 17 1 0 -0.460339 -1.234048 2.244623 18 6 0 -2.462519 0.779114 -0.534559 19 1 0 -2.468438 1.161941 -1.546745 20 1 0 -3.358937 1.143340 -0.046601 21 6 0 -2.462312 -0.779366 -0.534672 22 1 0 -2.468161 -1.162034 -1.546920 23 1 0 -3.358616 -1.143899 -0.046743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392624 0.000000 3 C 2.301496 1.392654 0.000000 4 C 2.374819 2.328674 1.493659 0.000000 5 C 1.493686 2.328674 2.374817 1.481082 0.000000 6 H 3.275117 3.235623 2.189878 1.073962 2.229359 7 H 2.189862 3.235566 3.275054 2.229319 1.073968 8 O 3.424760 2.267088 1.191328 2.434726 3.544370 9 O 1.191329 2.267088 3.424780 3.544364 2.434723 10 C 3.346299 3.097865 2.851689 2.653400 3.002189 11 C 3.612862 3.422051 2.638093 1.912207 2.752734 12 C 2.637769 3.421796 3.612628 2.752500 1.911778 13 C 2.851484 3.097748 3.346260 3.002163 2.653189 14 H 3.893940 3.300020 3.079518 3.335451 3.844460 15 H 4.373127 3.901266 2.843743 2.420715 3.600357 16 H 2.843408 3.901017 4.372913 3.600148 2.420331 17 H 3.079213 3.299834 3.893871 3.844398 3.335195 18 C 4.303202 4.538395 3.864046 2.660006 3.063257 19 H 4.672276 4.915348 4.059700 2.715487 3.288755 20 H 5.260540 5.418821 4.733916 3.663917 4.100130 21 C 3.863910 4.538292 4.303113 3.063183 2.659798 22 H 4.059609 4.915233 4.672116 3.288594 2.715307 23 H 4.733680 5.418677 5.260471 4.100081 3.663641 6 7 8 9 10 6 H 0.000000 7 H 2.576869 0.000000 8 O 2.807220 4.407206 0.000000 9 O 4.407263 2.807181 4.479600 0.000000 10 C 3.502350 3.962207 3.429127 4.210181 0.000000 11 C 2.400433 3.547471 3.165353 4.677503 1.457455 12 C 3.547194 2.400095 4.677328 3.165022 2.377244 13 C 3.962141 3.502202 4.210205 3.428870 1.332194 14 H 4.164744 4.868698 3.337954 4.711275 1.071776 15 H 2.612402 4.379817 2.956247 5.497470 2.153145 16 H 4.379565 2.612037 5.497300 2.955852 3.320373 17 H 4.868610 4.164524 4.711273 3.337559 2.106300 18 C 2.826750 3.465062 4.534032 5.247680 2.530082 19 H 2.457593 3.468281 4.663033 5.670507 3.417553 20 H 3.803804 4.512479 5.270741 6.166416 2.924422 21 C 3.464907 2.826609 5.247649 4.533849 2.911615 22 H 3.468006 2.457461 5.670373 4.662933 3.843924 23 H 4.512365 3.803571 6.166440 5.270401 3.405748 11 12 13 14 15 11 C 0.000000 12 C 2.647515 0.000000 13 C 2.377214 1.457484 0.000000 14 H 2.197970 3.371228 2.106304 0.000000 15 H 1.076963 3.722446 3.320368 2.459942 0.000000 16 H 3.722459 1.076967 2.153130 4.229297 4.795743 17 H 3.371201 2.197992 1.071776 2.467963 4.229297 18 C 1.530254 2.543197 2.911611 3.455316 2.206580 19 H 2.138036 3.274749 3.843909 4.290948 2.506636 20 H 2.151414 3.268678 3.405765 3.695793 2.551601 21 C 2.543176 1.530268 2.530073 3.973092 3.513262 22 H 3.274749 2.138048 3.417564 4.914045 4.174734 23 H 3.268632 2.151425 2.924383 4.393572 4.180851 16 17 18 19 20 16 H 0.000000 17 H 2.459912 0.000000 18 C 3.513263 3.973084 0.000000 19 H 4.174757 4.914030 1.082179 0.000000 20 H 4.180827 4.393580 1.083664 1.744639 0.000000 21 C 2.206557 3.455302 1.558480 2.189292 2.176912 22 H 2.506673 4.290959 2.189284 2.323975 2.891226 23 H 2.551497 3.695740 2.176910 2.891249 2.287239 21 22 23 21 C 0.000000 22 H 1.082181 0.000000 23 H 1.083661 1.744641 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2547603 0.9128439 0.6801913 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.1710705834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000126 0.000000 0.000149 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) = -605.655526441 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.44D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 3.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.21D-04 2.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.64D-06 3.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.68D-08 2.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-10 2.73D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.03D-12 2.29D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002650550 -0.000798376 0.004016905 2 8 0.002741013 0.000002272 -0.008638802 3 6 -0.002651783 0.000799290 0.004021691 4 6 -0.039572070 0.017593074 0.035808896 5 6 -0.039552481 -0.017591318 0.035792984 6 1 0.001998268 -0.001654907 -0.000139455 7 1 0.001998265 0.001655610 -0.000139771 8 8 0.002868715 -0.000945449 -0.000874987 9 8 0.002870285 0.000947155 -0.000873691 10 6 0.003266849 -0.005622759 0.003953340 11 6 0.037434677 -0.012667516 -0.040538506 12 6 0.037408861 0.012667013 -0.040520473 13 6 0.003265519 0.005619401 0.003953529 14 1 -0.004014199 0.000531229 0.001768753 15 1 0.000793670 -0.000807799 -0.001376341 16 1 0.000790824 0.000807461 -0.001374376 17 1 -0.004013813 -0.000532691 0.001768459 18 6 -0.001023991 -0.000377297 0.000087351 19 1 -0.001653067 -0.000242318 -0.000113566 20 1 0.001188072 0.000585376 0.001721804 21 6 -0.001027433 0.000375925 0.000088381 22 1 -0.001653070 0.000241590 -0.000113315 23 1 0.001187437 -0.000584965 0.001721190 ------------------------------------------------------------------- Cartesian Forces: Max 0.040538506 RMS 0.013758481 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 = 0.000007356 at pt 29 Maximum DWI gradient std dev = 0.002879384 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 2.20513 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370488 -1.150934 -0.227408 2 8 0 1.925558 0.000095 0.324557 3 6 0 1.370394 1.151076 -0.227483 4 6 0 0.142771 0.746594 -0.982692 5 6 0 0.142802 -0.746581 -0.982632 6 1 0 -0.031923 1.281656 -1.898661 7 1 0 -0.031744 -1.281664 -1.898623 8 8 0 1.797044 2.239592 0.000325 9 8 0 1.797169 -2.239429 0.000447 10 6 0 -0.886474 0.664177 1.443540 11 6 0 -1.214443 1.319179 0.172601 12 6 0 -1.214068 -1.319226 0.172375 13 6 0 -0.886310 -0.664305 1.443443 14 1 0 -0.478078 1.236525 2.252412 15 1 0 -1.145940 2.394436 0.183893 16 1 0 -1.145445 -2.394480 0.183642 17 1 0 -0.477789 -1.236664 2.252241 18 6 0 -2.462777 0.778973 -0.534538 19 1 0 -2.475651 1.160948 -1.547229 20 1 0 -3.353629 1.145909 -0.038994 21 6 0 -2.462571 -0.779224 -0.534651 22 1 0 -2.475373 -1.161045 -1.547403 23 1 0 -3.353311 -1.146466 -0.039139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391989 0.000000 3 C 2.302009 1.392018 0.000000 4 C 2.382930 2.333343 1.496999 0.000000 5 C 1.497023 2.333342 2.382925 1.493175 0.000000 6 H 3.267619 3.227512 2.185493 1.075085 2.232350 7 H 2.185476 3.227456 3.267557 2.232312 1.075091 8 O 3.424833 2.266493 1.191132 2.435568 3.552458 9 O 1.191133 2.266495 3.424852 3.552454 2.435564 10 C 3.343736 3.098492 2.850060 2.636805 2.989308 11 C 3.597684 3.409206 2.621013 1.872054 2.728377 12 C 2.620702 3.408961 3.597461 2.728150 1.871646 13 C 2.849857 3.098376 3.343697 2.989276 2.636603 14 H 3.907257 3.320068 3.094193 3.330373 3.844959 15 H 4.367061 3.897019 2.836743 2.395220 3.589934 16 H 2.836422 3.896781 4.366856 3.589732 2.394858 17 H 3.093887 3.319882 3.907188 3.844893 3.330123 18 C 4.302649 4.538963 3.863411 2.644007 3.052400 19 H 4.677553 4.921565 4.066188 2.710447 3.288424 20 H 5.256259 5.414321 4.727785 3.643464 4.086196 21 C 3.863277 4.538861 4.302562 3.052322 2.643808 22 H 4.066096 4.921451 4.677394 3.288261 2.710275 23 H 4.727552 5.414179 5.256193 4.086142 3.643198 6 7 8 9 10 6 H 0.000000 7 H 2.563321 0.000000 8 O 2.805158 4.398832 0.000000 9 O 4.398890 2.805122 4.479022 0.000000 10 C 3.504547 3.960672 3.430171 4.208965 0.000000 11 C 2.385349 3.528900 3.153712 4.665098 1.466928 12 C 3.528633 2.385023 4.664932 3.153392 2.378459 13 C 3.960606 3.504400 4.208990 3.429914 1.328482 14 H 4.175224 4.875611 3.354731 4.725500 1.071747 15 H 2.610813 4.369441 2.952766 5.492563 2.155882 16 H 4.369198 2.610463 5.492401 2.952385 3.318101 17 H 4.875523 4.175004 4.725500 3.354333 2.105759 18 C 2.832415 3.466536 4.534928 5.248248 2.531937 19 H 2.471817 3.473113 4.670580 5.675813 3.423005 20 H 3.809267 4.515113 5.265655 6.163829 2.918360 21 C 3.466382 2.832276 5.248217 4.534746 2.912170 22 H 3.472841 2.471685 5.675681 4.670479 3.847308 23 H 4.515000 3.809038 6.163856 5.265319 3.400302 11 12 13 14 15 11 C 0.000000 12 C 2.638405 0.000000 13 C 2.378428 1.466956 0.000000 14 H 2.207867 3.376403 2.105762 0.000000 15 H 1.077496 3.714305 3.318097 2.462837 0.000000 16 H 3.714316 1.077500 2.155865 4.231947 4.788915 17 H 3.376374 2.207887 1.071746 2.473189 4.231947 18 C 1.533038 2.541936 2.912165 3.451879 2.204524 19 H 2.138573 3.271069 3.847294 4.293399 2.507271 20 H 2.156597 3.270977 3.400317 3.677981 2.546054 21 C 2.541914 1.533052 2.531928 3.971042 3.510263 22 H 3.271066 2.138586 3.423015 4.916922 4.172077 23 H 3.270932 2.156605 2.918326 4.381417 4.178543 16 17 18 19 20 16 H 0.000000 17 H 2.462804 0.000000 18 C 3.510263 3.971034 0.000000 19 H 4.172101 4.916907 1.082411 0.000000 20 H 4.178515 4.381423 1.083431 1.745235 0.000000 21 C 2.204499 3.451866 1.558197 2.188551 2.178485 22 H 2.507307 4.293409 2.188543 2.321993 2.892864 23 H 2.545946 3.677933 2.178483 2.892885 2.292375 21 22 23 21 C 0.000000 22 H 1.082413 0.000000 23 H 1.083428 1.745236 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2573994 0.9152443 0.6811375 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8941855134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000164 0.000000 0.000172 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.664916427 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 3.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-04 2.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.66D-06 3.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.63D-08 2.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.49D-10 2.73D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-12 2.29D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003342885 -0.000633083 0.004916352 2 8 0.003522421 0.000002441 -0.009630725 3 6 -0.003344009 0.000634015 0.004921699 4 6 -0.039647994 0.016299933 0.036364470 5 6 -0.039625079 -0.016296127 0.036345394 6 1 0.001538900 -0.001688544 0.000236283 7 1 0.001538901 0.001689313 0.000235671 8 8 0.002979046 -0.001208574 -0.001146918 9 8 0.002980687 0.001210398 -0.001145580 10 6 0.003209432 -0.004462584 0.002677660 11 6 0.037608724 -0.012746414 -0.040137484 12 6 0.037578356 0.012743807 -0.040115380 13 6 0.003208177 0.004459051 0.002678412 14 1 -0.004264623 0.000608158 0.001680048 15 1 0.000970129 -0.000860012 -0.001546093 16 1 0.000967248 0.000859577 -0.001544050 17 1 -0.004264202 -0.000609682 0.001679812 18 6 -0.000408704 -0.000397139 0.000022666 19 1 -0.001748065 -0.000227929 -0.000101756 20 1 0.001352367 0.000617019 0.001844002 21 6 -0.000412461 0.000395804 0.000023721 22 1 -0.001747967 0.000227113 -0.000101482 23 1 0.001351600 -0.000616542 0.001843277 ------------------------------------------------------------------- Cartesian Forces: Max 0.040137484 RMS 0.013748629 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= -0.0027252488 Current lowest Hessian eigenvalue = 0.0002365652 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006782 at pt 29 Maximum DWI gradient std dev = 0.002538465 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.48076 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369159 -1.151132 -0.225491 2 8 0 1.926613 0.000095 0.321831 3 6 0 1.369064 1.151274 -0.225564 4 6 0 0.128619 0.752153 -0.969550 5 6 0 0.128659 -0.752139 -0.969497 6 1 0 -0.026436 1.274722 -1.897416 7 1 0 -0.026257 -1.274726 -1.897382 8 8 0 1.797855 2.239230 -0.000021 9 8 0 1.797981 -2.239066 0.000102 10 6 0 -0.885356 0.662713 1.444243 11 6 0 -1.200991 1.314610 0.158338 12 6 0 -1.200628 -1.314659 0.158121 13 6 0 -0.885192 -0.662841 1.444145 14 1 0 -0.496617 1.239455 2.259628 15 1 0 -1.141421 2.390807 0.176961 16 1 0 -1.140939 -2.390853 0.176720 17 1 0 -0.496325 -1.239601 2.259457 18 6 0 -2.462796 0.778826 -0.534538 19 1 0 -2.483268 1.160039 -1.547655 20 1 0 -3.347603 1.148590 -0.030847 21 6 0 -2.462592 -0.779078 -0.534650 22 1 0 -2.482990 -1.160140 -1.547828 23 1 0 -3.347289 -1.149146 -0.030995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391273 0.000000 3 C 2.302406 1.391300 0.000000 4 C 2.390619 2.337957 1.500506 0.000000 5 C 1.500527 2.337953 2.390612 1.504292 0.000000 6 H 3.260028 3.219337 2.181226 1.076129 2.234559 7 H 2.181210 3.219282 3.259965 2.234524 1.076134 8 O 3.424788 2.265809 1.190957 2.436747 3.560111 9 O 1.190958 2.265811 3.424807 3.560111 2.436742 10 C 3.340790 3.099361 2.847693 2.619645 2.975932 11 C 3.582301 3.396555 2.603698 1.832035 2.703966 12 C 2.603402 3.396323 3.582088 2.703748 1.831653 13 C 2.847492 3.099245 3.340751 2.975895 2.619454 14 H 3.920693 3.341124 3.108813 3.325052 3.845083 15 H 4.360081 3.892213 2.828604 2.369108 3.578488 16 H 2.828298 3.891987 4.359887 3.578296 2.368771 17 H 3.108508 3.340938 3.920624 3.845013 3.324811 18 C 4.301642 4.539461 3.862297 2.627809 3.041165 19 H 4.683036 4.928235 4.072894 2.706017 3.288290 20 H 5.251138 5.409323 4.720685 3.622491 4.071637 21 C 3.862165 4.539360 4.301556 3.041082 2.627622 22 H 4.072801 4.928120 4.682878 3.288126 2.705853 23 H 4.720457 5.409185 5.251074 4.071579 3.622239 6 7 8 9 10 6 H 0.000000 7 H 2.549448 0.000000 8 O 2.803288 4.390359 0.000000 9 O 4.390419 2.803254 4.478296 0.000000 10 C 3.504138 3.957041 3.430878 4.207869 0.000000 11 C 2.367973 3.508653 3.142146 4.652686 1.475855 12 C 3.508397 2.367664 4.652530 3.141839 2.379812 13 C 3.956974 3.503994 4.207895 3.430622 1.325554 14 H 4.183698 4.880888 3.371967 4.740332 1.071729 15 H 2.606123 4.356905 2.948499 5.486992 2.158212 16 H 4.356672 2.605792 5.486840 2.948132 3.316052 17 H 4.880800 4.183480 4.740334 3.371566 2.105876 18 C 2.835349 3.465710 4.535597 5.248593 2.533253 19 H 2.484253 3.476679 4.678445 5.681422 3.428135 20 H 3.811842 4.515280 5.259866 6.160698 2.911121 21 C 3.465557 2.835213 5.248564 4.535417 2.912465 22 H 3.476410 2.484121 5.681290 4.678342 3.850677 23 H 4.515166 3.811617 6.160727 5.259533 3.394152 11 12 13 14 15 11 C 0.000000 12 C 2.629269 0.000000 13 C 2.379778 1.475881 0.000000 14 H 2.217479 3.381636 2.105880 0.000000 15 H 1.078005 3.705987 3.316048 2.465539 0.000000 16 H 3.705995 1.078008 2.158194 4.234713 4.781660 17 H 3.381605 2.217496 1.071728 2.479056 4.234713 18 C 1.535999 2.540773 2.912460 3.447521 2.202441 19 H 2.139752 3.267869 3.850663 4.295171 2.507916 20 H 2.161318 3.273042 3.394164 3.658231 2.540379 21 C 2.540748 1.536012 2.533245 3.968315 3.507143 22 H 3.267860 2.139764 3.428144 4.919396 4.169404 23 H 3.273001 2.161322 2.911091 4.367917 4.176166 16 17 18 19 20 16 H 0.000000 17 H 2.465502 0.000000 18 C 3.507144 3.968307 0.000000 19 H 4.169431 4.919382 1.082658 0.000000 20 H 4.176135 4.367920 1.083195 1.745827 0.000000 21 C 2.202415 3.447509 1.557904 2.187872 2.180130 22 H 2.507952 4.295180 2.187865 2.320179 2.894654 23 H 2.540268 3.658189 2.180128 2.894672 2.297736 21 22 23 21 C 0.000000 22 H 1.082660 0.000000 23 H 1.083193 1.745828 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602532 0.9177583 0.6821140 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.6958036318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000203 0.000000 0.000193 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.674187946 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.41D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-04 2.84D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.67D-06 3.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.55D-08 2.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-10 2.72D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-12 2.29D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004049896 -0.000459841 0.005716429 2 8 0.004258809 0.000002566 -0.010506156 3 6 -0.004051194 0.000460907 0.005722439 4 6 -0.038487570 0.014471062 0.035975165 5 6 -0.038461904 -0.014465132 0.035953070 6 1 0.001028931 -0.001663296 0.000588440 7 1 0.001029064 0.001664198 0.000587447 8 8 0.003008522 -0.001458485 -0.001412825 9 8 0.003010149 0.001460489 -0.001411468 10 6 0.003038704 -0.003379848 0.001284214 11 6 0.036627015 -0.012415112 -0.038573125 12 6 0.036592389 0.012410073 -0.038547146 13 6 0.003037217 0.003376168 0.001285889 14 1 -0.004417470 0.000655680 0.001525254 15 1 0.001133213 -0.000879380 -0.001676879 16 1 0.001130272 0.000878809 -0.001674737 17 1 -0.004417056 -0.000657206 0.001525136 18 6 0.000303235 -0.000391632 -0.000027390 19 1 -0.001796566 -0.000199159 -0.000077956 20 1 0.001491297 0.000620344 0.001924472 21 6 0.000298860 0.000390305 -0.000026230 22 1 -0.001796350 0.000198266 -0.000077661 23 1 0.001490329 -0.000619777 0.001923617 ------------------------------------------------------------------- Cartesian Forces: Max 0.038573125 RMS 0.013356285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 29 Maximum DWI gradient std dev = 0.002317744 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.75639 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367517 -1.151274 -0.223221 2 8 0 1.927908 0.000096 0.318768 3 6 0 1.367422 1.151417 -0.223292 4 6 0 0.114546 0.757177 -0.956203 5 6 0 0.114596 -0.757160 -0.956158 6 1 0 -0.022998 1.267683 -1.894578 7 1 0 -0.022818 -1.267683 -1.894549 8 8 0 1.798695 2.238785 -0.000453 9 8 0 1.798821 -2.238621 -0.000331 10 6 0 -0.884280 0.661576 1.444439 11 6 0 -1.187570 1.310056 0.144287 12 6 0 -1.187220 -1.310108 0.144080 13 6 0 -0.884117 -0.661706 1.444343 14 1 0 -0.516354 1.242664 2.266357 15 1 0 -1.136055 2.387010 0.169279 16 1 0 -1.135586 -2.387060 0.169047 17 1 0 -0.516061 -1.242817 2.266186 18 6 0 -2.462538 0.778680 -0.534551 19 1 0 -2.491301 1.159254 -1.547979 20 1 0 -3.340797 1.151332 -0.022108 21 6 0 -2.462335 -0.778933 -0.534663 22 1 0 -2.491022 -1.159359 -1.548151 23 1 0 -3.340488 -1.151885 -0.022260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390483 0.000000 3 C 2.302690 1.390508 0.000000 4 C 2.397787 2.342435 1.504088 0.000000 5 C 1.504106 2.342429 2.397777 1.514338 0.000000 6 H 3.252432 3.211185 2.177150 1.077072 2.235968 7 H 2.177135 3.211131 3.252370 2.235938 1.077076 8 O 3.424623 2.265023 1.190808 2.438232 3.567247 9 O 1.190810 2.265026 3.424642 3.567251 2.438226 10 C 3.337380 3.100499 2.844545 2.601898 2.961999 11 C 3.566746 3.384176 2.586169 1.792278 2.679553 12 C 2.585889 3.383958 3.566548 2.679344 1.791927 13 C 2.844346 3.100385 3.337342 2.961955 2.601720 14 H 3.934197 3.363257 3.123346 3.319431 3.844737 15 H 4.352170 3.886846 2.819256 2.342449 3.566027 16 H 2.818966 3.886634 4.351987 3.565844 2.342139 17 H 3.123043 3.363072 3.934128 3.844662 3.319201 18 C 4.300113 4.539863 3.860623 2.611439 3.029551 19 H 4.688710 4.935363 4.079780 2.702278 3.288404 20 H 5.245061 5.403776 4.712516 3.601012 4.056419 21 C 3.860493 4.539765 4.300028 3.029463 2.611265 22 H 4.079685 4.935247 4.688553 3.288237 2.702122 23 H 4.712293 5.403643 5.245001 4.056356 3.600775 6 7 8 9 10 6 H 0.000000 7 H 2.535365 0.000000 8 O 2.801663 4.381874 0.000000 9 O 4.381936 2.801634 4.477407 0.000000 10 C 3.501172 3.951328 3.431276 4.206843 0.000000 11 C 2.348403 3.486867 3.130697 4.640319 1.484219 12 C 3.486624 2.348115 4.640175 3.130404 2.381227 13 C 3.951261 3.501034 4.206871 3.431020 1.323282 14 H 4.190156 4.884522 3.389711 4.755760 1.071719 15 H 2.598326 4.342288 2.943388 5.480760 2.160219 16 H 4.342067 2.598016 5.480618 2.943037 3.314206 17 H 4.884432 4.189943 4.755765 3.389307 2.106553 18 C 2.835516 3.462575 4.535997 5.248683 2.533972 19 H 2.494877 3.479015 4.686608 5.687348 3.432895 20 H 3.811493 4.512943 5.253323 6.156941 2.902602 21 C 3.462423 2.835386 5.248655 4.535819 2.912416 22 H 3.478748 2.494746 5.687216 4.686503 3.853962 23 H 4.512829 3.811274 6.156974 5.252997 3.387153 11 12 13 14 15 11 C 0.000000 12 C 2.620164 0.000000 13 C 2.381192 1.484243 0.000000 14 H 2.226714 3.386851 2.106557 0.000000 15 H 1.078475 3.697558 3.314202 2.468055 0.000000 16 H 3.697564 1.078478 2.160199 4.237576 4.774070 17 H 3.386819 2.226727 1.071719 2.485480 4.237577 18 C 1.539066 2.539687 2.912412 3.442092 2.200378 19 H 2.141547 3.265186 3.853950 4.296107 2.508596 20 H 2.165472 3.274782 3.387161 3.636330 2.534644 21 C 2.539660 1.539077 2.533965 3.964771 3.503962 22 H 3.265172 2.141558 3.432903 4.921331 4.166802 23 H 3.274744 2.165472 2.902578 4.352857 4.173727 16 17 18 19 20 16 H 0.000000 17 H 2.468014 0.000000 18 C 3.503963 3.964763 0.000000 19 H 4.166832 4.921319 1.082913 0.000000 20 H 4.173693 4.352858 1.082962 1.746422 0.000000 21 C 2.200351 3.442082 1.557613 2.187286 2.181818 22 H 2.508630 4.296115 2.187279 2.318613 2.896587 23 H 2.534532 3.636296 2.181815 2.896601 2.303216 21 22 23 21 C 0.000000 22 H 1.082915 0.000000 23 H 1.082960 1.746422 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633449 0.9203981 0.6831259 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.5839424192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000244 0.000000 0.000213 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.683098766 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.11D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.65D-06 3.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.44D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-10 2.71D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-12 2.27D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004703790 -0.000291930 0.006366313 2 8 0.004916824 0.000002651 -0.011241236 3 6 -0.004705509 0.000293260 0.006373043 4 6 -0.036170709 0.012254805 0.034664424 5 6 -0.036143225 -0.012246875 0.034639782 6 1 0.000527104 -0.001589278 0.000881778 7 1 0.000527465 0.001590378 0.000880369 8 8 0.002948463 -0.001685049 -0.001656517 9 8 0.002949998 0.001687301 -0.001655175 10 6 0.002750923 -0.002433656 -0.000117715 11 6 0.034545960 -0.011679010 -0.035957311 12 6 0.034507787 0.011671394 -0.035928040 13 6 0.002748865 0.002429840 -0.000114791 14 1 -0.004468003 0.000668789 0.001318508 15 1 0.001263626 -0.000861931 -0.001753888 16 1 0.001260611 0.000861199 -0.001751637 17 1 -0.004467648 -0.000670255 0.001318570 18 6 0.001059397 -0.000359402 -0.000048278 19 1 -0.001794906 -0.000158195 -0.000042612 20 1 0.001594232 0.000593476 0.001957315 21 6 0.001054104 0.000358045 -0.000046921 22 1 -0.001794567 0.000157243 -0.000042305 23 1 0.001592998 -0.000592801 0.001956325 ------------------------------------------------------------------- Cartesian Forces: Max 0.036170709 RMS 0.012610851 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 = 0.000006142 at pt 29 Maximum DWI gradient std dev = 0.002224468 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 3.03202 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365520 -1.151360 -0.220569 2 8 0 1.929479 0.000097 0.315291 3 6 0 1.365424 1.151503 -0.220636 4 6 0 0.100631 0.761611 -0.942631 5 6 0 0.100692 -0.761591 -0.942597 6 1 0 -0.021587 1.260552 -1.890250 7 1 0 -0.021404 -1.260546 -1.890228 8 8 0 1.799561 2.238246 -0.000984 9 8 0 1.799687 -2.238081 -0.000861 10 6 0 -0.883270 0.660711 1.444094 11 6 0 -1.174250 1.305557 0.130495 12 6 0 -1.173916 -1.305612 0.130300 13 6 0 -0.883108 -0.660843 1.443999 14 1 0 -0.537454 1.246104 2.272524 15 1 0 -1.129800 2.383108 0.160844 16 1 0 -1.129346 -2.383161 0.160623 17 1 0 -0.537160 -1.246264 2.272354 18 6 0 -2.461955 0.778541 -0.534564 19 1 0 -2.499767 1.158639 -1.548147 20 1 0 -3.333141 1.154069 -0.012713 21 6 0 -2.461755 -0.778794 -0.534676 22 1 0 -2.499485 -1.158749 -1.548317 23 1 0 -3.332839 -1.154618 -0.012871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389621 0.000000 3 C 2.302863 1.389645 0.000000 4 C 2.404325 2.346691 1.507645 0.000000 5 C 1.507659 2.346681 2.404310 1.523203 0.000000 6 H 3.244876 3.203095 2.173316 1.077896 2.236529 7 H 2.173302 3.203042 3.244813 2.236505 1.077900 8 O 3.424330 2.264116 1.190685 2.439982 3.573768 9 O 1.190687 2.264120 3.424350 3.573777 2.439974 10 C 3.333431 3.101962 2.840569 2.583544 2.947443 11 C 3.551073 3.372167 2.568457 1.752939 2.655204 12 C 2.568197 3.371966 3.550890 2.655007 1.752624 13 C 2.840373 3.101850 3.333393 2.947392 2.583380 14 H 3.947741 3.386600 3.137793 3.313474 3.843836 15 H 4.343335 3.880952 2.808651 2.315355 3.552580 16 H 2.808380 3.880754 4.343166 3.552409 2.315076 17 H 3.137492 3.386417 3.947672 3.843757 3.313257 18 C 4.297985 4.540146 3.858301 2.594928 3.017558 19 H 4.694571 4.942958 4.086812 2.699323 3.288823 20 H 5.237902 5.397630 4.703164 3.579044 4.040501 21 C 3.858174 4.540050 4.297903 3.017466 2.594770 22 H 4.086715 4.942842 4.694414 3.288654 2.699176 23 H 4.702948 5.397503 5.237847 4.040433 3.578826 6 7 8 9 10 6 H 0.000000 7 H 2.521099 0.000000 8 O 2.800320 4.373409 0.000000 9 O 4.373473 2.800296 4.476328 0.000000 10 C 3.495734 3.943570 3.431392 4.205848 0.000000 11 C 2.326815 3.463706 3.119415 4.628059 1.491991 12 C 3.463479 2.326553 4.627930 3.119137 2.382637 13 C 3.943500 3.495604 4.205878 3.431136 1.321555 14 H 4.194642 4.886524 3.408054 4.771799 1.071714 15 H 2.587519 4.325697 2.937402 5.473887 2.161980 16 H 4.325489 2.587236 5.473758 2.937067 3.312554 17 H 4.886432 4.194436 4.771807 3.407648 2.107691 18 C 2.832952 3.457165 4.536074 5.248471 2.534013 19 H 2.503756 3.480195 4.695049 5.693602 3.437223 20 H 3.808264 4.508107 5.245971 6.152459 2.892673 21 C 3.457013 2.832829 5.248445 4.535898 2.911928 22 H 3.479931 2.503628 5.693471 4.694941 3.857086 23 H 4.507992 3.808056 6.152495 5.245651 3.379135 11 12 13 14 15 11 C 0.000000 12 C 2.611169 0.000000 13 C 2.382601 1.492012 0.000000 14 H 2.235472 3.391970 2.107695 0.000000 15 H 1.078894 3.689111 3.312550 2.470394 0.000000 16 H 3.689115 1.078897 2.161959 4.240523 4.766270 17 H 3.391937 2.235480 1.071713 2.492368 4.240523 18 C 1.542153 2.538658 2.911923 3.435414 2.198378 19 H 2.143926 3.263066 3.857076 4.296027 2.509339 20 H 2.168933 3.276086 3.379138 3.612014 2.528907 21 C 2.538630 1.542161 2.534007 3.960242 3.500783 22 H 3.263045 2.143936 3.437229 4.922572 4.164375 23 H 3.276053 2.168927 2.892657 4.335974 4.171219 16 17 18 19 20 16 H 0.000000 17 H 2.470350 0.000000 18 C 3.500785 3.960235 0.000000 19 H 4.164409 4.922561 1.083169 0.000000 20 H 4.171182 4.335970 1.082735 1.747024 0.000000 21 C 2.198351 3.435405 1.557335 2.186828 2.183511 22 H 2.509371 4.296034 2.186823 2.317388 2.898652 23 H 2.528794 3.611990 2.183508 2.898662 2.308687 21 22 23 21 C 0.000000 22 H 1.083170 0.000000 23 H 1.082733 1.747023 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2666996 0.9231752 0.6841778 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5666445107 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000285 0.000000 0.000231 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.691421851 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.62D-06 3.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-10 2.68D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.79D-12 2.24D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005229595 -0.000135497 0.006818105 2 8 0.005471376 0.000002702 -0.011806720 3 6 -0.005231905 0.000137231 0.006825557 4 6 -0.032763428 0.009778616 0.032428970 5 6 -0.032735421 -0.009769038 0.032402640 6 1 0.000086159 -0.001477950 0.001090127 7 1 0.000086790 0.001479294 0.001088331 8 8 0.002789653 -0.001876538 -0.001861118 9 8 0.002791032 0.001879110 -0.001859840 10 6 0.002334618 -0.001643763 -0.001431553 11 6 0.031412458 -0.010541336 -0.032373526 12 6 0.031371916 0.010531217 -0.032341983 13 6 0.002331662 0.001639812 -0.001427129 14 1 -0.004409318 0.000643796 0.001073863 15 1 0.001342886 -0.000805384 -0.001763637 16 1 0.001339810 0.000804486 -0.001761297 17 1 -0.004409084 -0.000645136 0.001074160 18 6 0.001803527 -0.000301106 -0.000027055 19 1 -0.001739467 -0.000107791 0.000003019 20 1 0.001649926 0.000535611 0.001936145 21 6 0.001797048 0.000299680 -0.000025415 22 1 -0.001739017 0.000106804 0.000003327 23 1 0.001648375 -0.000534820 0.001935030 ------------------------------------------------------------------- Cartesian Forces: Max 0.032763428 RMS 0.011533127 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 = 0.000006086 at pt 29 Maximum DWI gradient std dev = 0.002284881 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.30764 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363118 -1.151388 -0.217484 2 8 0 1.931385 0.000098 0.311287 3 6 0 1.363021 1.151532 -0.217548 4 6 0 0.086972 0.765386 -0.928816 5 6 0 0.087045 -0.765361 -0.928794 6 1 0 -0.022093 1.253289 -1.884547 7 1 0 -0.021906 -1.253275 -1.884535 8 8 0 1.800450 2.237594 -0.001631 9 8 0 1.800576 -2.237428 -0.001508 10 6 0 -0.882372 0.660072 1.443155 11 6 0 -1.161122 1.301171 0.117024 12 6 0 -1.160806 -1.301231 0.116844 13 6 0 -0.882212 -0.660205 1.443063 14 1 0 -0.560173 1.249720 2.278057 15 1 0 -1.122631 2.379179 0.151662 16 1 0 -1.122193 -2.379238 0.151454 17 1 0 -0.559877 -1.249887 2.277889 18 6 0 -2.460991 0.778418 -0.534558 19 1 0 -2.508692 1.158250 -1.548088 20 1 0 -3.324545 1.156716 -0.002573 21 6 0 -2.460794 -0.778672 -0.534668 22 1 0 -2.508408 -1.158365 -1.548257 23 1 0 -3.324251 -1.157261 -0.002737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388685 0.000000 3 C 2.302920 1.388706 0.000000 4 C 2.410096 2.350613 1.511063 0.000000 5 C 1.511072 2.350599 2.410076 1.530748 0.000000 6 H 3.237341 3.195035 2.169742 1.078595 2.236140 7 H 2.169731 3.194984 3.237277 2.236123 1.078597 8 O 3.423894 2.263062 1.190586 2.441940 3.579543 9 O 1.190588 2.263067 3.423913 3.579558 2.441931 10 C 3.328864 3.103855 2.835711 2.564560 2.932196 11 C 3.535354 3.360674 2.550613 1.714230 2.631010 12 C 2.550376 3.360492 3.535190 2.630829 1.713957 13 C 2.835521 3.103746 3.328827 2.932139 2.564415 14 H 3.961324 3.411393 3.152199 3.307176 3.842309 15 H 4.333603 3.874599 2.796766 2.287990 3.538197 16 H 2.796516 3.874419 4.333450 3.538039 2.287748 17 H 3.151904 3.411212 3.961257 3.842225 3.306976 18 C 4.295171 4.540287 3.855227 2.578318 3.005190 19 H 4.700622 4.951048 4.093964 2.697279 3.289629 20 H 5.229504 5.390832 4.692496 3.556616 4.023831 21 C 3.855104 4.540194 4.295092 3.005093 2.578178 22 H 4.093863 4.950929 4.700465 3.289456 2.697140 23 H 4.692289 5.390714 5.229454 4.023759 3.556419 6 7 8 9 10 6 H 0.000000 7 H 2.506563 0.000000 8 O 2.799266 4.364914 0.000000 9 O 4.364982 2.799249 4.475022 0.000000 10 C 3.487921 3.933805 3.431256 4.204850 0.000000 11 C 2.303468 3.439367 3.108355 4.615993 1.499111 12 C 3.439157 2.303239 4.615880 3.108095 2.383974 13 C 3.933732 3.487803 4.204884 3.431001 1.320277 14 H 4.197239 4.886910 3.427158 4.788502 1.071708 15 H 2.573900 4.307252 2.930519 5.466412 2.163564 16 H 4.307060 2.573650 5.466297 2.930202 3.311104 17 H 4.886816 4.197046 4.788515 3.426751 2.109200 18 C 2.827755 3.449543 4.535756 5.247897 2.533258 19 H 2.511058 3.480338 4.703744 5.700205 3.441023 20 H 3.802281 4.500806 5.237735 6.147120 2.881145 21 C 3.449391 2.827643 5.247874 4.535582 2.910874 22 H 3.480076 2.510933 5.700074 4.703632 3.859955 23 H 4.500690 3.802087 6.147162 5.237425 3.369878 11 12 13 14 15 11 C 0.000000 12 C 2.602402 0.000000 13 C 2.383939 1.499128 0.000000 14 H 2.243624 3.396904 2.109204 0.000000 15 H 1.079251 3.680773 3.311099 2.472568 0.000000 16 H 3.680776 1.079253 2.163543 4.243542 4.758417 17 H 3.396870 2.243628 1.071708 2.499607 4.243542 18 C 1.545151 2.537665 2.910870 3.427250 2.196485 19 H 2.146851 3.261570 3.859948 4.294704 2.510176 20 H 2.171536 3.276817 3.369875 3.584924 2.523219 21 C 2.537636 1.545156 2.533254 3.954512 3.497679 22 H 3.261542 2.146859 3.441027 4.922923 4.162250 23 H 3.276791 2.171525 2.881139 4.316910 4.168619 16 17 18 19 20 16 H 0.000000 17 H 2.472521 0.000000 18 C 3.497682 3.954505 0.000000 19 H 4.162288 4.922916 1.083417 0.000000 20 H 4.168579 4.316901 1.082517 1.747637 0.000000 21 C 2.196458 3.427245 1.557089 2.186545 2.185158 22 H 2.510207 4.294710 2.186540 2.316615 2.900830 23 H 2.523106 3.584912 2.185155 2.900834 2.313977 21 22 23 21 C 0.000000 22 H 1.083418 0.000000 23 H 1.082515 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703494 0.9261019 0.6852734 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.6526997305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000327 0.000000 0.000249 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.698939158 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.57D-06 3.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.14D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-10 2.64D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.70D-12 2.22D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005543096 0.000009150 0.007020398 2 8 0.005904848 0.000002732 -0.012162156 3 6 -0.005546051 -0.000006901 0.007028502 4 6 -0.028321895 0.007160586 0.029245399 5 6 -0.028295075 -0.007149971 0.029218721 6 1 -0.000248607 -0.001339336 0.001195023 7 1 -0.000247740 0.001340925 0.001192940 8 8 0.002521894 -0.002017090 -0.002006711 9 8 0.002523074 0.002020063 -0.002005566 10 6 0.001770761 -0.001007421 -0.002564205 11 6 0.027270798 -0.009005594 -0.027889900 12 6 0.027229623 0.008993335 -0.027857624 13 6 0.001766621 0.001003337 -0.002558161 14 1 -0.004230989 0.000577577 0.000805147 15 1 0.001353418 -0.000708866 -0.001693730 16 1 0.001350337 0.000707819 -0.001691358 17 1 -0.004230944 -0.000578729 0.000805726 18 6 0.002471851 -0.000219106 0.000048094 19 1 -0.001626139 -0.000051413 0.000056890 20 1 0.001645409 0.000446904 0.001853254 21 6 0.002464000 0.000217578 0.000050086 22 1 -0.001625611 0.000050424 0.000057182 23 1 0.001643514 -0.000446004 0.001852050 ------------------------------------------------------------------- Cartesian Forces: Max 0.029245399 RMS 0.010139205 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 = 0.000006162 at pt 19 Maximum DWI gradient std dev = 0.002559282 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 3.58324 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360253 -1.151346 -0.213892 2 8 0 1.933733 0.000099 0.306571 3 6 0 1.360155 1.151492 -0.213952 4 6 0 0.073715 0.768399 -0.914735 5 6 0 0.073801 -0.768369 -0.914726 6 1 0 -0.024303 1.245776 -1.877591 7 1 0 -0.024110 -1.245751 -1.877592 8 8 0 1.801350 2.236800 -0.002420 9 8 0 1.801477 -2.236633 -0.002295 10 6 0 -0.881672 0.659619 1.441544 11 6 0 -1.148318 1.296989 0.103971 12 6 0 -1.148023 -1.297055 0.103808 13 6 0 -0.881514 -0.659755 1.441455 14 1 0 -0.584912 1.253438 2.282885 15 1 0 -1.114534 2.375335 0.141755 16 1 0 -1.114115 -2.375400 0.141561 17 1 0 -0.584617 -1.253610 2.282721 18 6 0 -2.459566 0.778321 -0.534494 19 1 0 -2.518125 1.158163 -1.547702 20 1 0 -3.314893 1.159149 0.008446 21 6 0 -2.459373 -0.778576 -0.534603 22 1 0 -2.517838 -1.158284 -1.547868 23 1 0 -3.314611 -1.159688 0.008275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387655 0.000000 3 C 2.302838 1.387675 0.000000 4 C 2.414909 2.354047 1.514194 0.000000 5 C 1.514199 2.354029 2.414882 1.536768 0.000000 6 H 3.229719 3.186875 2.166404 1.079161 2.234616 7 H 2.166396 3.186826 3.229654 2.234606 1.079162 8 O 3.423276 2.261820 1.190501 2.444022 3.584378 9 O 1.190504 2.261826 3.423296 3.584400 2.444012 10 C 3.323596 3.106386 2.829910 2.544925 2.916177 11 C 3.519703 3.349926 2.532722 1.676464 2.607110 12 C 2.532512 3.349767 3.519561 2.606947 1.676239 13 C 2.829727 3.106281 3.323562 2.916113 2.544801 14 H 3.974991 3.438059 3.166682 3.300579 3.840094 15 H 4.323024 3.867925 2.783596 2.260608 3.522948 16 H 2.783371 3.867764 4.322889 3.522807 2.260406 17 H 3.166395 3.437884 3.974926 3.840006 3.300401 18 C 4.291552 4.540274 3.851268 2.561677 2.992453 19 H 4.706878 4.959685 4.101218 2.696330 3.290937 20 H 5.219657 5.383340 4.680341 3.533781 4.006347 21 C 3.851151 4.540186 4.291477 2.992351 2.561556 22 H 4.101114 4.959564 4.706721 3.290761 2.696200 23 H 4.680148 5.383233 5.219615 4.006273 3.533610 6 7 8 9 10 6 H 0.000000 7 H 2.491527 0.000000 8 O 2.798465 4.356230 0.000000 9 O 4.356303 2.798455 4.473433 0.000000 10 C 3.477832 3.922054 3.430909 4.203836 0.000000 11 C 2.278732 3.414083 3.097597 4.604244 1.505470 12 C 3.413895 2.278543 4.604152 3.097356 2.385174 13 C 3.921979 3.477730 4.203874 3.430656 1.319374 14 H 4.198083 4.885695 3.447298 4.805986 1.071700 15 H 2.557785 4.287080 2.922731 5.458399 2.165031 16 H 4.286908 2.557576 5.458301 2.922435 3.309883 17 H 4.885599 4.197908 4.806004 3.446894 2.110987 18 C 2.820094 3.439800 4.534939 5.246872 2.531514 19 H 2.517072 3.479618 4.712666 5.707178 3.444142 20 H 3.793761 4.491095 5.228517 6.140740 2.867728 21 C 3.439649 2.819996 5.246854 4.534769 2.909073 22 H 3.479359 2.516952 5.707048 4.712548 3.862434 23 H 4.490977 3.793586 6.140791 5.228220 3.359068 11 12 13 14 15 11 C 0.000000 12 C 2.594044 0.000000 13 C 2.385139 1.505483 0.000000 14 H 2.250997 3.401542 2.110991 0.000000 15 H 1.079537 3.672739 3.309877 2.474589 0.000000 16 H 3.672740 1.079538 2.165010 4.246621 4.750735 17 H 3.401509 2.250994 1.071700 2.507048 4.246621 18 C 1.547910 2.536682 2.909069 3.417263 2.194738 19 H 2.150272 3.260791 3.862432 4.291827 2.511143 20 H 2.173055 3.276791 3.359056 3.554540 2.517629 21 C 2.536654 1.547911 2.531514 3.947268 3.494740 22 H 3.260755 2.150275 3.444146 4.922121 4.160595 23 H 3.276774 2.173039 2.867735 4.295147 4.165879 16 17 18 19 20 16 H 0.000000 17 H 2.474540 0.000000 18 C 3.494745 3.947262 0.000000 19 H 4.160640 4.922118 1.083651 0.000000 20 H 4.165835 4.295129 1.082312 1.748267 0.000000 21 C 2.194713 3.417263 1.556897 2.186499 2.186686 22 H 2.511171 4.291834 2.186495 2.316447 2.903086 23 H 2.517519 3.554545 2.186683 2.903083 2.318838 21 22 23 21 C 0.000000 22 H 1.083652 0.000000 23 H 1.082310 1.748265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743396 0.9291906 0.6864141 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.8522645678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000372 0.000000 0.000269 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.705439499 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.50D-06 3.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-08 2.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-10 2.61D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.60D-12 2.18D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005544107 0.000145996 0.006908774 2 8 0.006206138 0.000002751 -0.012245931 3 6 -0.005547583 -0.000143169 0.006917343 4 6 -0.022913167 0.004530725 0.025085723 5 6 -0.022889720 -0.004520014 0.025060621 6 1 -0.000440136 -0.001179171 0.001184374 7 1 -0.000439158 0.001180945 0.001182185 8 8 0.002133659 -0.002082391 -0.002066377 9 8 0.002134634 0.002085848 -0.002065466 10 6 0.001032828 -0.000511155 -0.003412658 11 6 0.022184935 -0.007085048 -0.022584504 12 6 0.022145544 0.007071395 -0.022553637 13 6 0.001027310 0.000506946 -0.003405077 14 1 -0.003917189 0.000466928 0.000526293 15 1 0.001278420 -0.000573327 -0.001532652 16 1 0.001275448 0.000572185 -0.001530361 17 1 -0.003917409 -0.000467834 0.000527172 18 6 0.002985379 -0.000117356 0.000187269 19 1 -0.001449850 0.000006146 0.000115746 20 1 0.001564717 0.000328907 0.001698375 21 6 0.002976120 0.000115710 0.000189634 22 1 -0.001449309 -0.000007094 0.000116003 23 1 0.001562494 -0.000327922 0.001697149 ------------------------------------------------------------------- Cartesian Forces: Max 0.025085723 RMS 0.008449185 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 = 0.000006287 at pt 19 Maximum DWI gradient std dev = 0.003176314 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 = 0.27557 NET REACTION COORDINATE UP TO THIS POINT = 3.85881 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356862 -1.151207 -0.209671 2 8 0 1.936737 0.000100 0.300813 3 6 0 1.356761 1.151354 -0.209726 4 6 0 0.061107 0.770489 -0.900366 5 6 0 0.061206 -0.770452 -0.900372 6 1 0 -0.027825 1.237802 -1.869506 7 1 0 -0.027625 -1.237764 -1.869523 8 8 0 1.802242 2.235820 -0.003388 9 8 0 1.802370 -2.235651 -0.003264 10 6 0 -0.881350 0.659327 1.439130 11 6 0 -1.136054 1.293171 0.091504 12 6 0 -1.135782 -1.293246 0.091359 13 6 0 -0.881196 -0.659465 1.439046 14 1 0 -0.612336 1.257132 2.286936 15 1 0 -1.105525 2.371751 0.131176 16 1 0 -1.105127 -2.371825 0.130999 17 1 0 -0.612044 -1.257310 2.286780 18 6 0 -2.457559 0.778268 -0.534303 19 1 0 -2.528134 1.158491 -1.546829 20 1 0 -3.304040 1.161166 0.020544 21 6 0 -2.457373 -0.778524 -0.534411 22 1 0 -2.527844 -1.158618 -1.546993 23 1 0 -3.303776 -1.161697 0.020363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386491 0.000000 3 C 2.302561 1.386509 0.000000 4 C 2.418461 2.356760 1.516827 0.000000 5 C 1.516827 2.356737 2.418428 1.540940 0.000000 6 H 3.221765 3.178316 2.163197 1.079594 2.231643 7 H 2.163193 3.178268 3.221698 2.231640 1.079595 8 O 3.422406 2.260325 1.190417 2.446082 3.587960 9 O 1.190420 2.260332 3.422426 3.587989 2.446070 10 C 3.317555 3.109977 2.823111 2.524642 2.899301 11 C 3.504328 3.340342 2.514951 1.640181 2.583754 12 C 2.514771 3.340208 3.504211 2.583614 1.640008 13 C 2.822939 3.109878 3.317524 2.899232 2.524543 14 H 3.988845 3.467360 3.181486 3.293818 3.837146 15 H 4.311700 3.861199 2.769194 2.233640 3.506963 16 H 2.768999 3.861062 4.311586 3.506843 2.233485 17 H 3.181213 3.467193 3.988784 3.837055 3.293666 18 C 4.286965 4.540133 3.846243 2.545141 2.979383 19 H 4.713374 4.968976 4.108565 2.696781 3.292934 20 H 5.208078 5.375162 4.666496 3.510686 3.987996 21 C 3.846133 4.540051 4.286896 2.979279 2.545042 22 H 4.108458 4.968852 4.713217 3.292756 2.696659 23 H 4.666323 5.375072 5.208047 3.987921 3.510546 6 7 8 9 10 6 H 0.000000 7 H 2.475566 0.000000 8 O 2.797781 4.347028 0.000000 9 O 4.347108 2.797782 4.471471 0.000000 10 C 3.465574 3.908322 3.430431 4.202826 0.000000 11 C 2.253174 3.388196 3.087260 4.593027 1.510870 12 C 3.388032 2.253031 4.592959 3.087040 2.386161 13 C 3.908245 3.465493 4.202872 3.430181 1.318792 14 H 4.197384 4.882883 3.468949 4.824454 1.071688 15 H 2.539686 4.265356 2.914051 5.449961 2.166424 16 H 4.265208 2.539526 5.449885 2.913778 3.308952 17 H 4.882787 4.197235 4.824480 3.468551 2.112944 18 C 2.810258 3.428087 4.533458 5.245256 2.528442 19 H 2.522293 3.478321 4.721759 5.714548 3.446304 20 H 3.783087 4.479075 5.218196 6.133054 2.851956 21 C 3.427938 2.810179 5.245244 4.533293 2.906222 22 H 3.478065 2.522178 5.714418 4.721636 3.864297 23 H 4.478957 3.782938 6.133115 5.217917 3.346218 11 12 13 14 15 11 C 0.000000 12 C 2.586417 0.000000 13 C 2.386128 1.510878 0.000000 14 H 2.257322 3.405728 2.112947 0.000000 15 H 1.079741 3.665338 3.308945 2.476472 0.000000 16 H 3.665339 1.079742 2.166405 4.249734 4.743576 17 H 3.405697 2.257314 1.071688 2.514442 4.249734 18 C 1.550205 2.535689 2.906218 3.404930 2.193182 19 H 2.154103 3.260876 3.864300 4.286930 2.512274 20 H 2.173160 3.275743 3.346194 3.520087 2.512215 21 C 2.535661 1.550203 2.528446 3.938027 3.492096 22 H 3.260831 2.154102 3.446307 4.919759 4.159657 23 H 3.275737 2.173141 2.851980 4.269887 4.162913 16 17 18 19 20 16 H 0.000000 17 H 2.476422 0.000000 18 C 3.492103 3.938022 0.000000 19 H 4.159710 4.919761 1.083863 0.000000 20 H 4.162864 4.269858 1.082125 1.748912 0.000000 21 C 2.193159 3.404936 1.556793 2.186784 2.187971 22 H 2.512299 4.286938 2.186781 2.317109 2.905349 23 H 2.512112 3.520114 2.187968 2.905337 2.322863 21 22 23 21 C 0.000000 22 H 1.083864 0.000000 23 H 1.082124 1.748910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787371 0.9324478 0.6875941 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1762295019 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000421 0.000000 0.000293 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.710724941 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.43D-06 4.16D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-08 2.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.69D-10 2.57D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-12 2.13D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005103048 0.000279127 0.006390917 2 8 0.006370020 0.000002756 -0.011956680 3 6 -0.005106666 -0.000275771 0.006399565 4 6 -0.016673425 0.002071873 0.019954460 5 6 -0.016655964 -0.002062382 0.019933501 6 1 -0.000461824 -0.000995613 0.001052928 7 1 -0.000460955 0.000997418 0.001050911 8 8 0.001613230 -0.002031417 -0.001998530 9 8 0.001614055 0.002035438 -0.001998006 10 6 0.000088942 -0.000138825 -0.003842393 11 6 0.016295418 -0.004829287 -0.016599501 12 6 0.016260967 0.004815506 -0.016572810 13 6 0.000082004 0.000134520 -0.003833683 14 1 -0.003444143 0.000308683 0.000252318 15 1 0.001102293 -0.000403261 -0.001270448 16 1 0.001099625 0.000402119 -0.001268418 17 1 -0.003444703 -0.000309296 0.000253462 18 6 0.003235284 -0.000002498 0.000394005 19 1 -0.001204556 0.000057199 0.000173960 20 1 0.001387569 0.000186651 0.001457368 21 6 0.003224861 0.000000749 0.000396677 22 1 -0.001204106 -0.000058053 0.000174158 23 1 0.001385120 -0.000185635 0.001456239 ------------------------------------------------------------------- Cartesian Forces: Max 0.019954460 RMS 0.006507190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006271 at pt 28 Maximum DWI gradient std dev = 0.004445030 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 = 0.27549 NET REACTION COORDINATE UP TO THIS POINT = 4.13430 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352908 -1.150900 -0.204640 2 8 0 1.940877 0.000102 0.293377 3 6 0 1.352804 1.151051 -0.204687 4 6 0 0.049649 0.771400 -0.885718 5 6 0 0.049760 -0.771356 -0.885740 6 1 0 -0.031871 1.229045 -1.860448 7 1 0 -0.031664 -1.228989 -1.860484 8 8 0 1.803070 2.234589 -0.004593 9 8 0 1.803197 -2.234417 -0.004468 10 6 0 -0.881843 0.659178 1.435712 11 6 0 -1.124744 1.290036 0.079960 12 6 0 -1.124499 -1.290123 0.079835 13 6 0 -0.881696 -0.659320 1.435636 14 1 0 -0.643538 1.260537 2.290146 15 1 0 -1.095733 2.368756 0.120121 16 1 0 -1.095360 -2.368841 0.119962 17 1 0 -0.643254 -1.260721 2.290002 18 6 0 -2.454797 0.778292 -0.533837 19 1 0 -2.538778 1.159400 -1.545196 20 1 0 -3.291878 1.162390 0.033976 21 6 0 -2.454620 -0.778550 -0.533942 22 1 0 -2.538484 -1.159535 -1.545358 23 1 0 -3.291638 -1.162911 0.033784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385112 0.000000 3 C 2.301952 1.385129 0.000000 4 C 2.420246 2.358370 1.518602 0.000000 5 C 1.518600 2.358344 2.420207 1.542755 0.000000 6 H 3.213013 3.168753 2.159850 1.079899 2.226729 7 H 2.159851 3.168706 3.212944 2.226732 1.079900 8 O 3.421140 2.258475 1.190307 2.447813 3.589737 9 O 1.190310 2.258482 3.421160 3.589773 2.447801 10 C 3.310778 3.115616 2.815404 2.503859 2.881571 11 C 3.489688 3.332793 2.497716 1.606460 2.561517 12 C 2.497569 3.332688 3.489601 2.561404 1.606343 13 C 2.815246 3.115528 3.310754 2.881501 2.503787 14 H 4.003097 3.500712 3.197118 3.287229 3.833471 15 H 4.299918 3.855067 2.753841 2.207977 3.490589 16 H 2.753681 3.854958 4.299831 3.490494 2.207871 17 H 3.196867 3.500559 4.003044 3.833383 3.287109 18 C 4.281211 4.540023 3.839937 2.529055 2.966151 19 H 4.720148 4.979120 4.115999 2.699150 3.295942 20 H 5.194448 5.366557 4.650824 3.487766 3.968854 21 C 3.839838 4.539950 4.281150 2.966050 2.528979 22 H 4.115887 4.978994 4.719992 3.295765 2.699035 23 H 4.650677 5.366489 5.194433 3.968783 3.487662 6 7 8 9 10 6 H 0.000000 7 H 2.458034 0.000000 8 O 2.796842 4.336698 0.000000 9 O 4.336785 2.796854 4.469006 0.000000 10 C 3.451358 3.892671 3.430037 4.201959 0.000000 11 C 2.227840 3.362385 3.077567 4.582765 1.514941 12 C 3.362252 2.227748 4.582726 3.077370 2.386851 13 C 3.892594 3.451301 4.202015 3.429793 1.318498 14 H 4.195540 4.878510 3.492920 4.844221 1.071671 15 H 2.520595 4.242500 2.904585 5.441372 2.167760 16 H 4.242383 2.520491 5.441321 2.904340 3.308427 17 H 4.878417 4.195423 4.844259 3.492535 2.114887 18 C 2.798865 3.414783 4.531040 5.242820 2.523389 19 H 2.527611 3.476986 4.730870 5.722289 3.446950 20 H 3.771065 4.465049 5.206687 6.123689 2.833082 21 C 3.414640 2.798808 5.242818 4.530883 2.901762 22 H 3.476737 2.527503 5.722160 4.730741 3.865094 23 H 4.464935 3.770947 6.123767 5.206432 3.330544 11 12 13 14 15 11 C 0.000000 12 C 2.580159 0.000000 13 C 2.386822 1.514946 0.000000 14 H 2.262157 3.409203 2.114890 0.000000 15 H 1.079857 3.659214 3.308419 2.478233 0.000000 16 H 3.659213 1.079857 2.167743 4.252790 4.737597 17 H 3.409176 2.262145 1.071671 2.521257 4.252790 18 C 1.551667 2.534684 2.901758 3.389409 2.191869 19 H 2.158168 3.262065 3.865103 4.279254 2.513603 20 H 2.171378 3.273294 3.330504 3.480466 2.507148 21 C 2.534659 1.551661 2.523399 3.925986 3.489972 22 H 3.262011 2.158161 3.446953 4.915146 4.159830 23 H 3.273303 2.171358 2.833128 4.239894 4.159582 16 17 18 19 20 16 H 0.000000 17 H 2.478186 0.000000 18 C 3.489981 3.925981 0.000000 19 H 4.159890 4.915154 1.084041 0.000000 20 H 4.159528 4.239850 1.081964 1.749558 0.000000 21 C 2.191849 3.389424 1.556842 2.187548 2.188785 22 H 2.513626 4.279267 2.187545 2.318935 2.907444 23 H 2.507056 3.480521 2.188782 2.907422 2.325301 21 22 23 21 C 0.000000 22 H 1.084041 0.000000 23 H 1.081963 1.749555 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836292 0.9358404 0.6887775 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6275382968 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000478 0.000000 0.000329 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.714637071 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 5.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.92D-04 2.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-06 4.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-10 2.54D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-12 2.08D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004044314 0.000401844 0.005325648 2 8 0.006395457 0.000002708 -0.011119792 3 6 -0.004047322 -0.000398211 0.005333612 4 6 -0.009963363 0.000097719 0.013990998 5 6 -0.009954394 -0.000091035 0.013977090 6 1 -0.000308250 -0.000774967 0.000807587 7 1 -0.000307781 0.000776521 0.000806102 8 8 0.000959275 -0.001787800 -0.001731410 9 8 0.000960116 0.001792411 -0.001731509 10 6 -0.001080235 0.000121902 -0.003651547 11 6 0.009962992 -0.002395843 -0.010269637 12 6 0.009937051 0.002383798 -0.010250194 13 6 -0.001088341 -0.000126231 -0.003642659 14 1 -0.002779561 0.000103648 0.000002021 15 1 0.000815256 -0.000212235 -0.000904381 16 1 0.000813166 0.000211236 -0.000902859 17 1 -0.002780511 -0.000103952 0.000003286 18 6 0.003057133 0.000111797 0.000644926 19 1 -0.000886175 0.000087758 0.000219977 20 1 0.001090945 0.000035633 0.001112893 21 6 0.003046314 -0.000113565 0.000647698 22 1 -0.000885971 -0.000088454 0.000220099 23 1 0.001088513 -0.000034683 0.001112052 ------------------------------------------------------------------- Cartesian Forces: Max 0.013990998 RMS 0.004430363 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 = 0.000005698 at pt 28 Maximum DWI gradient std dev = 0.007187597 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27521 NET REACTION COORDINATE UP TO THIS POINT = 4.40951 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348661 -1.150271 -0.198670 2 8 0 1.947415 0.000105 0.282900 3 6 0 1.348555 1.150426 -0.198708 4 6 0 0.040514 0.770822 -0.871030 5 6 0 0.040632 -0.770771 -0.871065 6 1 0 -0.034602 1.219267 -1.850756 7 1 0 -0.034392 -1.219192 -1.850810 8 8 0 1.803661 2.233071 -0.006053 9 8 0 1.803790 -2.232895 -0.005929 10 6 0 -0.884384 0.659167 1.431113 11 6 0 -1.115331 1.288287 0.070159 12 6 0 -1.115115 -1.288388 0.070055 13 6 0 -0.884248 -0.659314 1.431048 14 1 0 -0.680039 1.262971 2.292554 15 1 0 -1.085826 2.367052 0.109382 16 1 0 -1.085479 -2.367150 0.109242 17 1 0 -0.679772 -1.263159 2.292429 18 6 0 -2.451114 0.778457 -0.532775 19 1 0 -2.549856 1.161058 -1.542364 20 1 0 -3.278764 1.162124 0.048753 21 6 0 -2.450951 -0.778717 -0.532877 22 1 0 -2.549562 -1.161202 -1.542523 23 1 0 -3.278557 -1.162631 0.048550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383394 0.000000 3 C 2.300697 1.383409 0.000000 4 C 2.419486 2.358354 1.518910 0.000000 5 C 1.518906 2.358327 2.419447 1.541592 0.000000 6 H 3.202736 3.157093 2.155719 1.080096 2.219393 7 H 2.155725 3.157049 3.202666 2.219399 1.080097 8 O 3.419230 2.256169 1.190109 2.448479 3.588814 9 O 1.190112 2.256178 3.419249 3.588851 2.448468 10 C 3.304050 3.125995 2.807787 2.483499 2.863635 11 C 3.477081 3.329428 2.482344 1.577843 2.542022 12 C 2.482234 3.329355 3.477027 2.541941 1.577779 13 C 2.807651 3.125923 3.304039 2.863571 2.483456 14 H 4.018153 3.540771 3.214692 3.281718 3.829355 15 H 4.288727 3.851376 2.738851 2.185819 3.475071 16 H 2.738730 3.851298 4.288671 3.475005 2.185762 17 H 3.214477 3.540643 4.018117 3.829277 3.281635 18 C 4.274331 4.540728 3.832420 2.514495 2.953531 19 H 4.727175 4.990475 4.123485 2.704254 3.300489 20 H 5.178944 5.358924 4.633946 3.466515 3.949752 21 C 3.832336 4.540669 4.274284 2.953441 2.514442 22 H 4.123373 4.990351 4.727026 3.300319 2.704144 23 H 4.633835 5.358886 5.178951 3.949697 3.466449 6 7 8 9 10 6 H 0.000000 7 H 2.438459 0.000000 8 O 2.794627 4.324314 0.000000 9 O 4.324407 2.794654 4.465966 0.000000 10 C 3.436060 3.875788 3.430483 4.201832 0.000000 11 C 2.205143 3.338563 3.069030 4.574471 1.517012 12 C 3.338466 2.205101 4.574464 3.068855 2.387192 13 C 3.875720 3.436031 4.201906 3.430249 1.318481 14 H 4.193509 4.872931 3.520434 4.865543 1.071642 15 H 2.502923 4.220072 2.894894 5.433478 2.168968 16 H 4.219991 2.502877 5.433458 2.894679 3.308531 17 H 4.872850 4.193433 4.865603 3.520074 2.116380 18 C 2.787636 3.401229 4.527300 5.239276 2.515101 19 H 2.534758 3.476821 4.739470 5.730076 3.444889 20 H 3.759786 4.450276 5.194322 6.112406 2.810150 21 C 3.401101 2.787601 5.239288 4.527155 2.894633 22 H 3.476588 2.534656 5.729955 4.739337 3.863816 23 H 4.450174 3.759704 6.112506 5.194101 3.310966 11 12 13 14 15 11 C 0.000000 12 C 2.576675 0.000000 13 C 2.387168 1.517016 0.000000 14 H 2.264765 3.411484 2.116382 0.000000 15 H 1.079880 3.655769 3.308523 2.479898 0.000000 16 H 3.655768 1.079880 2.168956 4.255469 4.734202 17 H 3.411462 2.264754 1.071642 2.526130 4.255467 18 C 1.551699 2.533800 2.894625 3.369561 2.190893 19 H 2.162008 3.264684 3.863830 4.267692 2.515168 20 H 2.167214 3.269074 3.310904 3.434848 2.502899 21 C 2.533780 1.551692 2.515118 3.909946 3.488829 22 H 3.264622 2.161995 3.444893 4.907091 4.161717 23 H 3.269100 2.167201 2.810222 4.203736 4.155771 16 17 18 19 20 16 H 0.000000 17 H 2.479860 0.000000 18 C 3.488837 3.909939 0.000000 19 H 4.161784 4.907105 1.084160 0.000000 20 H 4.155711 4.203670 1.081842 1.750132 0.000000 21 C 2.190879 3.369587 1.557174 2.188966 2.188706 22 H 2.515189 4.267712 2.188963 2.322259 2.908907 23 H 2.502827 3.434936 2.188704 2.908873 2.324756 21 22 23 21 C 0.000000 22 H 1.084160 0.000000 23 H 1.081841 1.750129 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890070 0.9391056 0.6897896 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.1411840403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000546 0.000000 0.000386 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717133167 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.68D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-02 5.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.27D-06 4.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.61D-08 2.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-10 2.50D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-12 2.04D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002192261 0.000459246 0.003539721 2 8 0.006265339 0.000002463 -0.009468756 3 6 -0.002193539 -0.000455937 0.003545571 4 6 -0.003780551 -0.000858348 0.007783472 5 6 -0.003780418 0.000861062 0.007778393 6 1 -0.000040736 -0.000493510 0.000488914 7 1 -0.000040866 0.000494415 0.000488288 8 8 0.000240718 -0.001208994 -0.001141918 9 8 0.000241923 0.001213967 -0.001142966 10 6 -0.002373848 0.000268706 -0.002553558 11 6 0.004122783 -0.000245355 -0.004436572 12 6 0.004107704 0.000237197 -0.004426297 13 6 -0.002382275 -0.000272892 -0.002546259 14 1 -0.001908086 -0.000119281 -0.000190161 15 1 0.000438454 -0.000038170 -0.000466697 16 1 0.000437210 0.000037487 -0.000465913 17 1 -0.001909375 0.000119247 -0.000189133 18 6 0.002221331 0.000191646 0.000812434 19 1 -0.000511127 0.000073771 0.000226105 20 1 0.000669539 -0.000077969 0.000662259 21 6 0.002211814 -0.000193211 0.000814945 22 1 -0.000511336 -0.000074260 0.000226177 23 1 0.000667603 0.000078720 0.000661950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009468756 RMS 0.002529258 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 = 0.000003803 at pt 33 Maximum DWI gradient std dev = 0.013641256 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 = 0.27406 NET REACTION COORDINATE UP TO THIS POINT = 4.68358 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346139 -1.149208 -0.192886 2 8 0 1.959379 0.000109 0.267183 3 6 0 1.346032 1.149370 -0.192914 4 6 0 0.036136 0.769112 -0.857831 5 6 0 0.036249 -0.769058 -0.857870 6 1 0 -0.032727 1.209974 -1.841617 7 1 0 -0.032527 -1.209886 -1.841678 8 8 0 1.803613 2.231797 -0.007241 9 8 0 1.803745 -2.231611 -0.007120 10 6 0 -0.892097 0.659271 1.426442 11 6 0 -1.109912 1.289034 0.064148 12 6 0 -1.109723 -1.289150 0.064061 13 6 0 -0.891982 -0.659429 1.426391 14 1 0 -0.720762 1.263096 2.294856 15 1 0 -1.078495 2.367750 0.101851 16 1 0 -1.078173 -2.367863 0.101723 17 1 0 -0.720533 -1.263289 2.294758 18 6 0 -2.447256 0.778846 -0.530844 19 1 0 -2.559630 1.162944 -1.538441 20 1 0 -3.267621 1.159973 0.062396 21 6 0 -2.447114 -0.779109 -0.530940 22 1 0 -2.559349 -1.163099 -1.538594 23 1 0 -3.267453 -1.160460 0.062190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381541 0.000000 3 C 2.298578 1.381552 0.000000 4 C 2.416239 2.357093 1.517412 0.000000 5 C 1.517409 2.357073 2.416209 1.538170 0.000000 6 H 3.191445 3.143135 2.150086 1.080248 2.211127 7 H 2.150097 3.143099 3.191384 2.211131 1.080249 8 O 3.416861 2.253886 1.189749 2.446820 3.585007 9 O 1.189751 2.253893 3.416877 3.585037 2.446810 10 C 3.301896 3.147903 2.805661 2.468113 2.849567 11 C 3.470342 3.335131 2.473307 1.560061 2.529733 12 C 2.473229 3.335092 3.470324 2.529687 1.560033 13 C 2.805552 3.147858 3.301909 2.849526 2.468092 14 H 4.034866 3.590230 3.236289 3.279687 3.826539 15 H 4.281905 3.855093 2.729408 2.172334 3.464576 16 H 2.729322 3.855047 4.281881 3.464540 2.172310 17 H 3.236127 3.590148 4.034864 3.826489 3.279641 18 C 4.268659 4.545516 3.826293 2.504845 2.944614 19 H 4.734088 5.003389 4.130959 2.712256 3.306720 20 H 5.165681 5.358055 4.620724 3.451724 3.934921 21 C 3.826227 4.545477 4.268635 2.944550 2.504810 22 H 4.130854 5.003278 4.733959 3.306572 2.712154 23 H 4.620651 5.358052 5.165717 3.934893 3.451689 6 7 8 9 10 6 H 0.000000 7 H 2.419860 0.000000 8 O 2.789481 4.310655 0.000000 9 O 4.310744 2.789519 4.463407 0.000000 10 C 3.423741 3.861764 3.434405 4.204743 0.000000 11 C 2.190552 3.322278 3.063091 4.570494 1.516539 12 C 3.322220 2.190542 4.570522 3.062939 2.387423 13 C 3.861717 3.423732 4.204844 3.434189 1.318700 14 H 4.193641 4.868287 3.551127 4.887249 1.071496 15 H 2.492217 4.203669 2.887375 5.428932 2.169835 16 H 4.203622 2.492207 5.428944 2.887190 3.309538 17 H 4.868234 4.193603 4.887344 3.550812 2.116517 18 C 2.780998 3.391793 4.522733 5.235279 2.502756 19 H 2.545460 3.479730 4.746041 5.736461 3.438733 20 H 3.753972 4.439320 5.183732 6.101346 2.784680 21 C 3.391694 2.780977 5.235312 4.522604 2.884157 22 H 3.479528 2.545365 5.736358 4.745916 3.859041 23 H 4.439244 3.753919 6.101470 5.183553 3.288605 11 12 13 14 15 11 C 0.000000 12 C 2.578184 0.000000 13 C 2.387406 1.516543 0.000000 14 H 2.264546 3.411993 2.116518 0.000000 15 H 1.079832 3.657228 3.309532 2.481432 0.000000 16 H 3.657228 1.079831 2.169829 4.256928 4.735613 17 H 3.411978 2.264541 1.071496 2.526385 4.256926 18 C 1.550096 2.533676 2.884143 3.346620 2.190531 19 H 2.164687 3.268486 3.859057 4.252720 2.517117 20 H 2.161566 3.264158 3.288521 3.388364 2.500511 21 C 2.533665 1.550090 2.502779 3.890504 3.489451 22 H 3.268426 2.164672 3.438740 4.895116 4.165439 23 H 3.264201 2.161565 2.784769 4.164619 4.152273 16 17 18 19 20 16 H 0.000000 17 H 2.481409 0.000000 18 C 3.489456 3.890491 0.000000 19 H 4.165507 4.895130 1.084163 0.000000 20 H 4.152210 4.164529 1.081753 1.750411 0.000000 21 C 2.190524 3.346652 1.557955 2.190728 2.187537 22 H 2.517136 4.252748 2.190725 2.326043 2.908862 23 H 2.500466 3.388471 2.187537 2.908821 2.320432 21 22 23 21 C 0.000000 22 H 1.084163 0.000000 23 H 1.081753 1.750408 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938337 0.9408597 0.6898829 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2640779773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000604 0.000000 0.000445 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718467916 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.23D-06 4.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-10 2.46D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-12 2.00D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003626 0.000300888 0.001309754 2 8 0.005793933 0.000001777 -0.007110017 3 6 0.000004316 -0.000298734 0.001311864 4 6 -0.000293946 -0.000517039 0.003135400 5 6 -0.000297256 0.000516842 0.003136243 6 1 0.000109330 -0.000193837 0.000221207 7 1 0.000108950 0.000193953 0.000221272 8 8 -0.000186931 -0.000240483 -0.000193435 9 8 -0.000185003 0.000244799 -0.000195449 10 6 -0.003143615 0.000252340 -0.000673091 11 6 0.000666971 0.000614043 -0.000820968 12 6 0.000660161 -0.000617721 -0.000817470 13 6 -0.003150517 -0.000255966 -0.000669226 14 1 -0.001015050 -0.000213163 -0.000219606 15 1 0.000111628 0.000038775 -0.000111491 16 1 0.000111095 -0.000039085 -0.000111314 17 1 -0.001016311 0.000213289 -0.000219310 18 6 0.000814078 0.000172111 0.000539074 19 1 -0.000186650 0.000015491 0.000140007 20 1 0.000235654 -0.000071689 0.000222506 21 6 0.000808007 -0.000173014 0.000541141 22 1 -0.000187202 -0.000015781 0.000140178 23 1 0.000234729 0.000072205 0.000222730 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110017 RMS 0.001409002 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 = 0.000000883 at pt 32 Maximum DWI gradient std dev = 0.024945943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26955 NET REACTION COORDINATE UP TO THIS POINT = 4.95313 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348420 -1.148596 -0.190725 2 8 0 1.976834 0.000113 0.247562 3 6 0 1.348317 1.148764 -0.190750 4 6 0 0.036309 0.768057 -0.848720 5 6 0 0.036412 -0.768006 -0.848754 6 1 0 -0.028714 1.204888 -1.834758 7 1 0 -0.028526 -1.204803 -1.834812 8 8 0 1.803191 2.232263 -0.006485 9 8 0 1.803330 -2.232066 -0.006371 10 6 0 -0.905215 0.659397 1.425629 11 6 0 -1.109244 1.290888 0.063246 12 6 0 -1.109077 -1.291013 0.063168 13 6 0 -0.905123 -0.659566 1.425587 14 1 0 -0.755727 1.261831 2.298637 15 1 0 -1.076695 2.369545 0.100399 16 1 0 -1.076393 -2.369668 0.100274 17 1 0 -0.755545 -1.262033 2.298557 18 6 0 -2.445780 0.779296 -0.529774 19 1 0 -2.564485 1.163623 -1.536456 20 1 0 -3.263551 1.158356 0.068234 21 6 0 -2.445657 -0.779561 -0.529862 22 1 0 -2.564233 -1.163790 -1.536597 23 1 0 -3.263410 -1.158821 0.068044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380772 0.000000 3 C 2.297360 1.380779 0.000000 4 C 2.414156 2.357374 1.516320 0.000000 5 C 1.516317 2.357362 2.414140 1.536063 0.000000 6 H 3.184058 3.132054 2.145256 1.080425 2.206525 7 H 2.145265 3.132024 3.184009 2.206526 1.080425 8 O 3.416279 2.253261 1.189468 2.444408 3.582253 9 O 1.189469 2.253266 3.416291 3.582269 2.444398 10 C 3.310635 3.182563 2.816126 2.463927 2.845515 11 C 3.472131 3.350217 2.474736 1.554775 2.526522 12 C 2.474679 3.350203 3.472142 2.526503 1.554762 13 C 2.816038 3.182546 3.310679 2.845501 2.463915 14 H 4.053950 3.642214 3.261415 3.282833 3.828027 15 H 4.282902 3.867804 2.730523 2.168956 3.461809 16 H 2.730461 3.867784 4.282905 3.461793 2.168942 17 H 3.261297 3.642182 4.053989 3.828009 3.282808 18 C 4.269388 4.557510 3.827089 2.502522 2.942306 19 H 4.740060 5.015980 4.137772 2.719114 3.311916 20 H 5.163271 5.369854 4.619144 3.447059 3.929567 21 C 3.827038 4.557489 4.269387 2.942268 2.502496 22 H 4.137687 5.015893 4.739963 3.311800 2.719030 23 H 4.619095 5.369870 5.163326 3.929562 3.447039 6 7 8 9 10 6 H 0.000000 7 H 2.409691 0.000000 8 O 2.784592 4.302486 0.000000 9 O 4.302561 2.784629 4.464328 0.000000 10 C 3.419932 3.856721 3.443882 4.212766 0.000000 11 C 2.185717 3.316481 3.061589 4.571557 1.515419 12 C 3.316448 2.185715 4.571611 3.061459 2.387877 13 C 3.856699 3.419928 4.212893 3.443687 1.318963 14 H 4.197230 4.868111 3.578182 4.906031 1.071175 15 H 2.489884 4.197579 2.885137 5.429619 2.170310 16 H 4.197550 2.489878 5.429656 2.884980 3.310755 17 H 4.868087 4.197210 4.906165 3.577918 2.115726 18 C 2.779626 3.388642 4.520918 5.234232 2.492251 19 H 2.553590 3.482750 4.749673 5.740180 3.432399 20 H 3.753361 4.435256 5.179839 6.097033 2.766448 21 C 3.388569 2.779613 5.234282 4.520807 2.875326 22 H 3.482584 2.553512 5.740105 4.749569 3.853716 23 H 4.435203 3.753325 6.097167 5.179695 3.272618 11 12 13 14 15 11 C 0.000000 12 C 2.581901 0.000000 13 C 2.387867 1.515423 0.000000 14 H 2.263358 3.411625 2.115727 0.000000 15 H 1.079788 3.660891 3.310751 2.482398 0.000000 16 H 3.660890 1.079787 2.170307 4.257159 4.739213 17 H 3.411616 2.263358 1.071175 2.523864 4.257158 18 C 1.549105 2.534666 2.875306 3.330019 2.190982 19 H 2.166326 3.271429 3.853725 4.241366 2.519337 20 H 2.158386 3.262085 3.272527 3.357766 2.500071 21 C 2.534666 1.549100 2.492272 3.876022 3.491153 22 H 3.271380 2.166313 3.432407 4.885012 4.168571 23 H 3.262134 2.158390 2.766530 4.138063 4.151160 16 17 18 19 20 16 H 0.000000 17 H 2.482387 0.000000 18 C 3.491154 3.876000 0.000000 19 H 4.168627 4.885017 1.084070 0.000000 20 H 4.151101 4.137961 1.081688 1.750357 0.000000 21 C 2.190980 3.330046 1.558857 2.191647 2.186823 22 H 2.519356 4.241392 2.191645 2.327414 2.908073 23 H 2.500046 3.357860 2.186824 2.908034 2.317177 21 22 23 21 C 0.000000 22 H 1.084070 0.000000 23 H 1.081688 1.750356 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956034 0.9391415 0.6882497 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2477272340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000601 0.000000 0.000367 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.719241378 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.99D-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= 2.17D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.94D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.26D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.61D-08 2.49D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-10 2.44D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-12 1.97D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862009 0.000042462 0.000098035 2 8 0.004763227 0.000001041 -0.005530381 3 6 0.000862676 -0.000041414 0.000097860 4 6 0.000180344 -0.000133172 0.001520749 5 6 0.000178591 0.000132376 0.001522168 6 1 0.000047670 -0.000059672 0.000109669 7 1 0.000047522 0.000059520 0.000109818 8 8 -0.000071974 0.000317389 0.000493232 9 8 -0.000069598 -0.000314817 0.000491329 10 6 -0.002754143 0.000101384 0.000396592 11 6 -0.000132362 0.000280389 0.000188294 12 6 -0.000135982 -0.000281935 0.000189554 13 6 -0.002758235 -0.000103852 0.000398036 14 1 -0.000540240 -0.000096533 -0.000055969 15 1 -0.000002930 0.000021052 0.000009783 16 1 -0.000003245 -0.000021181 0.000009795 17 1 -0.000541017 0.000096598 -0.000056045 18 6 0.000049854 0.000081889 -0.000031935 19 1 -0.000038463 0.000000076 0.000014475 20 1 0.000024501 -0.000015638 0.000020029 21 6 0.000046562 -0.000081788 -0.000030200 22 1 -0.000038989 -0.000000221 0.000014752 23 1 0.000024223 0.000016047 0.000020362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530381 RMS 0.001054150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000232 at pt 46 Maximum DWI gradient std dev = 0.018273292 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 = 0.27091 NET REACTION COORDINATE UP TO THIS POINT = 5.22403 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352881 -1.148805 -0.191350 2 8 0 1.994914 0.000116 0.226419 3 6 0 1.352780 1.148977 -0.191378 4 6 0 0.036999 0.767678 -0.841613 5 6 0 0.037095 -0.767632 -0.841641 6 1 0 -0.027541 1.202145 -1.828950 7 1 0 -0.027358 -1.202071 -1.828996 8 8 0 1.803270 2.233691 -0.003827 9 8 0 1.803419 -2.233486 -0.003719 10 6 0 -0.918780 0.659474 1.428270 11 6 0 -1.110528 1.291756 0.064984 12 6 0 -1.110376 -1.291888 0.064911 13 6 0 -0.918705 -0.659653 1.428232 14 1 0 -0.783440 1.261323 2.303820 15 1 0 -1.077780 2.370393 0.102175 16 1 0 -1.077496 -2.370522 0.102050 17 1 0 -0.783292 -1.261535 2.303748 18 6 0 -2.445845 0.779592 -0.530950 19 1 0 -2.564540 1.163787 -1.537645 20 1 0 -3.264081 1.157987 0.066826 21 6 0 -2.445735 -0.779854 -0.531029 22 1 0 -2.564319 -1.163961 -1.537771 23 1 0 -3.263952 -1.158427 0.066659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380853 0.000000 3 C 2.297781 1.380858 0.000000 4 C 2.413979 2.358659 1.516402 0.000000 5 C 1.516398 2.358652 2.413971 1.535310 0.000000 6 H 3.180293 3.124058 2.142372 1.080630 2.204309 7 H 2.142378 3.124031 3.180251 2.204309 1.080630 8 O 3.417498 2.253574 1.189420 2.443520 3.581793 9 O 1.189421 2.253578 3.417505 3.581800 2.443510 10 C 3.324679 3.220064 2.832465 2.465277 2.846546 11 C 3.477130 3.367219 2.480725 1.553511 2.525884 12 C 2.480681 3.367222 3.477160 2.525880 1.553503 13 C 2.832388 3.220066 3.324744 2.846550 2.465266 14 H 4.074120 3.691271 3.286650 3.287941 3.831952 15 H 4.287076 3.882666 2.735992 2.168447 3.461349 16 H 2.735948 3.882666 4.287098 3.461344 2.168438 17 H 3.286557 3.691272 4.074190 3.831955 3.287924 18 C 4.273683 4.571819 3.831620 2.502233 2.942010 19 H 4.744131 5.025402 4.142228 2.722015 3.314107 20 H 5.167618 5.387314 4.624084 3.445973 3.928242 21 C 3.831579 4.571810 4.273695 2.941987 2.502215 22 H 4.142165 5.025340 4.744061 3.314019 2.721953 23 H 4.624047 5.387338 5.167680 3.928247 3.445961 6 7 8 9 10 6 H 0.000000 7 H 2.404216 0.000000 8 O 2.783349 4.299639 0.000000 9 O 4.299703 2.783379 4.467176 0.000000 10 C 3.420275 3.856133 3.455230 4.222580 0.000000 11 C 2.183547 3.313547 3.063037 4.574182 1.514958 12 C 3.313524 2.183547 4.574250 3.062927 2.388152 13 C 3.856125 3.420271 4.222722 3.455053 1.319127 14 H 4.201746 4.870332 3.600249 4.922424 1.071040 15 H 2.489387 4.194676 2.886239 5.432147 2.170496 16 H 4.194653 2.489379 5.432200 2.886111 3.311333 17 H 4.870326 4.201731 4.922581 3.600023 2.115442 18 C 2.776968 3.385408 4.521862 5.235729 2.486945 19 H 2.553956 3.481301 4.751321 5.742252 3.429214 20 H 3.751147 4.431747 5.180750 6.098083 2.757259 21 C 3.385348 2.776965 5.235784 4.521771 2.870907 22 H 3.481161 2.553905 5.742199 4.751245 3.850988 23 H 4.431703 3.751127 6.098210 5.180633 3.264748 11 12 13 14 15 11 C 0.000000 12 C 2.583644 0.000000 13 C 2.388146 1.514960 0.000000 14 H 2.262808 3.411522 2.115443 0.000000 15 H 1.079774 3.662615 3.311331 2.482723 0.000000 16 H 3.662615 1.079774 2.170494 4.257294 4.740915 17 H 3.411517 2.262808 1.071040 2.522858 4.257294 18 C 1.549361 2.535657 2.870884 3.321381 2.191597 19 H 2.167705 3.273090 3.850991 4.235408 2.520984 20 H 2.157704 3.261952 3.264664 3.341916 2.500217 21 C 2.535661 1.549357 2.486961 3.868591 3.492321 22 H 3.273054 2.167695 3.429220 4.879688 4.170237 23 H 3.261999 2.157708 2.757325 4.124684 4.151287 16 17 18 19 20 16 H 0.000000 17 H 2.482716 0.000000 18 C 3.492318 3.868565 0.000000 19 H 4.170280 4.879686 1.084034 0.000000 20 H 4.151237 4.124588 1.081678 1.750348 0.000000 21 C 2.191596 3.321400 1.559446 2.192061 2.186857 22 H 2.521000 4.235427 2.192059 2.327748 2.907893 23 H 2.500203 3.341987 2.186859 2.907860 2.316414 21 22 23 21 C 0.000000 22 H 1.084034 0.000000 23 H 1.081678 1.750347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954022 0.9356575 0.6859484 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.6298487705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000567 0.000000 0.000237 Rot= 1.000000 0.000000 0.000114 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.719830073 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-02 5.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.31D-06 4.31D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.65D-08 2.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.50D-10 2.43D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-12 1.95D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795612 -0.000057128 -0.000165503 2 8 0.003654995 0.000000583 -0.004717965 3 6 0.000795729 0.000057567 -0.000165905 4 6 0.000085478 -0.000052504 0.001106229 5 6 0.000084737 0.000051659 0.001107103 6 1 0.000002288 -0.000031692 0.000078751 7 1 0.000002254 0.000031552 0.000078844 8 8 0.000052922 0.000269593 0.000688879 9 8 0.000055319 -0.000268363 0.000687663 10 6 -0.002095288 0.000038183 0.000608643 11 6 -0.000272508 0.000084278 0.000408280 12 6 -0.000274490 -0.000085009 0.000408759 13 6 -0.002097268 -0.000039644 0.000609179 14 1 -0.000346485 -0.000035987 0.000013887 15 1 -0.000024208 0.000006891 0.000034030 16 1 -0.000024435 -0.000006956 0.000034015 17 1 -0.000346855 0.000035971 0.000013828 18 6 -0.000026008 0.000036452 -0.000331789 19 1 0.000024172 0.000001662 -0.000031744 20 1 -0.000020859 -0.000001395 -0.000051752 21 6 -0.000027895 -0.000035696 -0.000330440 22 1 0.000023777 -0.000001732 -0.000031548 23 1 -0.000020986 0.000001715 -0.000051444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717965 RMS 0.000860050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.009816202 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 5.49888 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357350 -1.149263 -0.192835 2 8 0 2.012170 0.000119 0.203863 3 6 0 1.357249 1.149436 -0.192865 4 6 0 0.037164 0.767521 -0.834685 5 6 0 0.037257 -0.767481 -0.834708 6 1 0 -0.028355 1.199875 -1.823112 7 1 0 -0.028173 -1.199810 -1.823152 8 8 0 1.803733 2.234911 -0.000114 9 8 0 1.803894 -2.234701 -0.000012 10 6 0 -0.931457 0.659525 1.432232 11 6 0 -1.112477 1.292160 0.067875 12 6 0 -1.112336 -1.292294 0.067804 13 6 0 -0.931391 -0.659712 1.432196 14 1 0 -0.807009 1.261216 2.309463 15 1 0 -1.079875 2.370789 0.105267 16 1 0 -1.079607 -2.370922 0.105142 17 1 0 -0.806880 -1.261437 2.309394 18 6 0 -2.445836 0.779787 -0.533665 19 1 0 -2.561215 1.163881 -1.540784 20 1 0 -3.266206 1.157962 0.061316 21 6 0 -2.445736 -0.780043 -0.533737 22 1 0 -2.561021 -1.164058 -1.540896 23 1 0 -3.266085 -1.158379 0.061171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381028 0.000000 3 C 2.298700 1.381031 0.000000 4 C 2.414317 2.359690 1.516712 0.000000 5 C 1.516709 2.359687 2.414314 1.535002 0.000000 6 H 3.177489 3.116374 2.140128 1.080838 2.202666 7 H 2.140132 3.116347 3.177450 2.202664 1.080838 8 O 3.418923 2.253742 1.189436 2.443462 3.582086 9 O 1.189436 2.253745 3.418929 3.582088 2.443453 10 C 3.339341 3.257092 2.849408 2.467550 2.848468 11 C 3.482609 3.383974 2.487550 1.552912 2.525602 12 C 2.487517 3.383989 3.482649 2.525604 1.552907 13 C 2.849338 3.257105 3.339418 2.848481 2.467539 14 H 4.093453 3.737872 3.310310 3.292723 3.835910 15 H 4.291818 3.897505 2.742291 2.168353 3.461253 16 H 2.742261 3.897520 4.291852 3.461254 2.168346 17 H 3.310231 3.737891 4.093540 3.835925 3.292710 18 C 4.278040 4.585373 3.836175 2.501210 2.941158 19 H 4.745815 5.031301 4.143845 2.721626 3.313722 20 H 5.173505 5.405753 4.630444 3.444925 3.927219 21 C 3.836144 4.585371 4.278058 2.941142 2.501199 22 H 4.143805 5.031259 4.745764 3.313653 2.721584 23 H 4.630416 5.405779 5.173563 3.927226 3.444919 6 7 8 9 10 6 H 0.000000 7 H 2.399685 0.000000 8 O 2.784092 4.298448 0.000000 9 O 4.298505 2.784118 4.469613 0.000000 10 C 3.421233 3.856239 3.466226 4.232023 0.000000 11 C 2.181667 3.310833 3.065564 4.576962 1.514749 12 C 3.310814 2.181668 4.577035 3.065473 2.388301 13 C 3.856238 3.421228 4.232170 3.466064 1.319237 14 H 4.205739 4.872550 3.619144 4.936793 1.071005 15 H 2.489052 4.192142 2.888730 5.434864 2.170550 16 H 4.192121 2.489042 5.434926 2.888631 3.311605 17 H 4.872552 4.205725 4.936961 3.618942 2.115427 18 C 2.771887 3.380336 4.523372 5.237569 2.484463 19 H 2.548800 3.476071 4.751162 5.742692 3.427726 20 H 3.746532 4.426642 5.183423 6.100806 2.752980 21 C 3.380280 2.771896 5.237622 4.523300 2.868873 22 H 3.475949 2.548777 5.742654 4.751113 3.849730 23 H 4.426599 3.746526 6.100920 5.183328 3.261145 11 12 13 14 15 11 C 0.000000 12 C 2.584454 0.000000 13 C 2.388298 1.514750 0.000000 14 H 2.262517 3.411550 2.115427 0.000000 15 H 1.079770 3.663419 3.311605 2.482758 0.000000 16 H 3.663418 1.079769 2.170548 4.257436 4.741711 17 H 3.411547 2.262517 1.071005 2.522652 4.257437 18 C 1.549910 2.536436 2.868852 3.316761 2.192115 19 H 2.168659 3.274080 3.849731 4.232152 2.521999 20 H 2.157915 3.262354 3.261075 3.333538 2.500585 21 C 2.536442 1.549906 2.484474 3.864705 3.493086 22 H 3.274054 2.168651 3.427730 4.876861 4.171186 23 H 3.262393 2.157918 2.753029 4.117803 4.151685 16 17 18 19 20 16 H 0.000000 17 H 2.482754 0.000000 18 C 3.493082 3.864681 0.000000 19 H 4.171218 4.876856 1.084033 0.000000 20 H 4.151645 4.117721 1.081677 1.750362 0.000000 21 C 2.192115 3.316773 1.559831 2.192332 2.187035 22 H 2.522013 4.232166 2.192331 2.327939 2.907945 23 H 2.500576 3.333589 2.187036 2.907919 2.316341 21 22 23 21 C 0.000000 22 H 1.084033 0.000000 23 H 1.081677 1.750362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947837 0.9319391 0.6837122 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.9318861911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000509 0.000000 0.000157 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.720307546 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.06D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-04 2.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.36D-06 4.20D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.68D-08 2.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-10 2.41D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.37D-12 1.93D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-14 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611336 -0.000056612 -0.000179433 2 8 0.002726383 0.000000303 -0.003993615 3 6 0.000611176 0.000056703 -0.000179641 4 6 0.000006606 -0.000028299 0.000895491 5 6 0.000006300 0.000027568 0.000895940 6 1 -0.000011024 -0.000023377 0.000065325 7 1 -0.000011035 0.000023275 0.000065370 8 8 0.000071730 0.000132420 0.000682749 9 8 0.000073819 -0.000131891 0.000682011 10 6 -0.001560134 0.000020005 0.000566908 11 6 -0.000269118 0.000041847 0.000424376 12 6 -0.000270175 -0.000042176 0.000424577 13 6 -0.001560975 -0.000020800 0.000567114 14 1 -0.000238530 -0.000019742 0.000023973 15 1 -0.000025684 0.000003539 0.000036596 16 1 -0.000025842 -0.000003570 0.000036582 17 1 -0.000238686 0.000019716 0.000023941 18 6 0.000026175 0.000023752 -0.000407664 19 1 0.000049014 -0.000000042 -0.000036703 20 1 -0.000022555 -0.000000394 -0.000075414 21 6 0.000025105 -0.000022860 -0.000406710 22 1 0.000048746 0.000000010 -0.000036599 23 1 -0.000022635 0.000000623 -0.000075174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993615 RMS 0.000694603 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 = 0.000000104 at pt 70 Maximum DWI gradient std dev = 0.008500308 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 = 0.27544 NET REACTION COORDINATE UP TO THIS POINT = 5.77432 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361461 -1.149705 -0.194578 2 8 0 2.028502 0.000120 0.180314 3 6 0 1.361358 1.149877 -0.194609 4 6 0 0.036912 0.767459 -0.827690 5 6 0 0.037003 -0.767424 -0.827711 6 1 0 -0.030096 1.197707 -1.817157 7 1 0 -0.029915 -1.197650 -1.817193 8 8 0 1.804268 2.235727 0.004269 9 8 0 1.804441 -2.235514 0.004367 10 6 0 -0.943289 0.659565 1.436624 11 6 0 -1.114642 1.292478 0.071302 12 6 0 -1.114507 -1.292615 0.071232 13 6 0 -0.943228 -0.659757 1.436589 14 1 0 -0.827903 1.261192 2.315124 15 1 0 -1.082319 2.371105 0.108970 16 1 0 -1.082064 -2.371239 0.108844 17 1 0 -0.827785 -1.261418 2.315058 18 6 0 -2.445418 0.779945 -0.537182 19 1 0 -2.555807 1.163922 -1.544912 20 1 0 -3.268836 1.158009 0.053631 21 6 0 -2.445326 -0.780194 -0.537247 22 1 0 -2.555634 -1.164100 -1.545013 23 1 0 -3.268719 -1.158406 0.053505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381153 0.000000 3 C 2.299582 1.381155 0.000000 4 C 2.414700 2.360362 1.516968 0.000000 5 C 1.516966 2.360361 2.414700 1.534882 0.000000 6 H 3.174829 3.108364 2.138012 1.081040 2.201191 7 H 2.138015 3.108338 3.174792 2.201189 1.081041 8 O 3.420054 2.253710 1.189450 2.443668 3.582503 9 O 1.189450 2.253712 3.420057 3.582502 2.443661 10 C 3.353528 3.293133 2.865785 2.469727 2.850347 11 C 3.487985 3.400210 2.494317 1.552388 2.525412 12 C 2.494293 3.400231 3.488029 2.525417 1.552385 13 C 2.865720 3.293151 3.353610 2.850364 2.469716 14 H 4.111490 3.782429 3.332269 3.296811 3.839369 15 H 4.296546 3.912015 2.748656 2.168338 3.461302 16 H 2.748641 3.912042 4.296586 3.461304 2.168333 17 H 3.332199 3.782457 4.111583 3.839389 3.296799 18 C 4.281735 4.597704 3.840019 2.499303 2.939587 19 H 4.745657 5.034553 4.143391 2.719151 3.311667 20 H 5.179460 5.423886 4.636851 3.443432 3.925892 21 C 3.839998 4.597707 4.281754 2.939573 2.499297 22 H 4.143370 5.034527 4.745620 3.311611 2.719125 23 H 4.636830 5.423911 5.179512 3.925896 3.443430 6 7 8 9 10 6 H 0.000000 7 H 2.395357 0.000000 8 O 2.785673 4.297677 0.000000 9 O 4.297730 2.785697 4.471241 0.000000 10 C 3.422076 3.856271 3.476348 4.240621 0.000000 11 C 2.179793 3.308139 3.068264 4.579547 1.514611 12 C 3.308120 2.179795 4.579621 3.068190 2.388435 13 C 3.856273 3.422071 4.240766 3.476198 1.319322 14 H 4.209071 4.874293 3.635670 4.949322 1.070995 15 H 2.488775 4.189710 2.891656 5.437394 2.170567 16 H 4.189689 2.488764 5.437461 2.891582 3.311802 17 H 4.874300 4.209057 4.949492 3.635487 2.115459 18 C 2.765256 3.374013 4.524633 5.239043 2.483303 19 H 2.540565 3.468615 4.749629 5.741794 3.426973 20 H 3.740435 4.420376 5.186549 6.103816 2.751233 21 C 3.373958 2.765274 5.239090 4.524580 2.867959 22 H 3.468506 2.540564 5.741763 4.749606 3.849100 23 H 4.420330 3.740442 6.103913 5.186476 3.259703 11 12 13 14 15 11 C 0.000000 12 C 2.585093 0.000000 13 C 2.388433 1.514611 0.000000 14 H 2.262286 3.411616 2.115459 0.000000 15 H 1.079768 3.664055 3.311803 2.482691 0.000000 16 H 3.664055 1.079767 2.170566 4.257561 4.742344 17 H 3.411615 2.262286 1.070995 2.522610 4.257562 18 C 1.550454 2.537123 2.867942 3.314152 2.192565 19 H 2.169246 3.274727 3.849099 4.230247 2.522653 20 H 2.158459 3.262974 3.259647 3.329137 2.501104 21 C 2.537128 1.550451 2.483311 3.862555 3.493718 22 H 3.274707 2.169241 3.426976 4.875218 4.171809 23 H 3.263005 2.158461 2.751269 4.114238 4.152212 16 17 18 19 20 16 H 0.000000 17 H 2.482688 0.000000 18 C 3.493715 3.862535 0.000000 19 H 4.171834 4.875213 1.084040 0.000000 20 H 4.152182 4.114172 1.081670 1.750367 0.000000 21 C 2.192565 3.314160 1.560139 2.192529 2.187221 22 H 2.522664 4.230257 2.192528 2.328023 2.908008 23 H 2.501097 3.329173 2.187222 2.907988 2.316415 21 22 23 21 C 0.000000 22 H 1.084040 0.000000 23 H 1.081670 1.750366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941500 0.9283852 0.6816821 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.2754168861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000449 0.000000 0.000111 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.720686123 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.03D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.41D-06 4.08D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.71D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-10 2.39D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-12 1.92D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-14 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460272 -0.000039363 -0.000146628 2 8 0.001967033 0.000000149 -0.003232844 3 6 0.000460054 0.000039313 -0.000146681 4 6 -0.000017406 -0.000020563 0.000700951 5 6 -0.000017531 0.000020007 0.000701180 6 1 -0.000011828 -0.000017903 0.000052372 7 1 -0.000011836 0.000017832 0.000052395 8 8 0.000045221 0.000037445 0.000607357 9 8 0.000046828 -0.000037268 0.000606826 10 6 -0.001142933 0.000011946 0.000457638 11 6 -0.000220521 0.000029382 0.000363364 12 6 -0.000221073 -0.000029508 0.000363495 13 6 -0.001143263 -0.000012300 0.000457739 14 1 -0.000166871 -0.000013293 0.000020383 15 1 -0.000021516 0.000002474 0.000031562 16 1 -0.000021620 -0.000002486 0.000031559 17 1 -0.000166934 0.000013281 0.000020371 18 6 0.000056018 0.000019616 -0.000368682 19 1 0.000051092 -0.000001691 -0.000028458 20 1 -0.000014752 -0.000001307 -0.000073785 21 6 0.000055445 -0.000018892 -0.000368075 22 1 0.000050930 0.000001675 -0.000028416 23 1 -0.000014810 0.000001452 -0.000073623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232844 RMS 0.000542103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 70 Maximum DWI gradient std dev = 0.009596146 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 6.04991 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365288 -1.150076 -0.196439 2 8 0 2.044083 0.000121 0.156000 3 6 0 1.365182 1.150247 -0.196470 4 6 0 0.036469 0.767434 -0.820744 5 6 0 0.036559 -0.767405 -0.820762 6 1 0 -0.032203 1.195583 -1.811223 7 1 0 -0.032022 -1.195534 -1.811256 8 8 0 1.804710 2.236197 0.009266 9 8 0 1.804895 -2.235983 0.009360 10 6 0 -0.954504 0.659599 1.441101 11 6 0 -1.116821 1.292784 0.074921 12 6 0 -1.116690 -1.292922 0.074852 13 6 0 -0.954446 -0.659792 1.441067 14 1 0 -0.847154 1.261184 2.320647 15 1 0 -1.084823 2.371408 0.112899 16 1 0 -1.084579 -2.371544 0.112775 17 1 0 -0.847040 -1.261413 2.320582 18 6 0 -2.444690 0.780087 -0.541015 19 1 0 -2.549379 1.163931 -1.549412 20 1 0 -3.271532 1.158072 0.045021 21 6 0 -2.444602 -0.780330 -0.541074 22 1 0 -2.549222 -1.164109 -1.549503 23 1 0 -3.271418 -1.158452 0.044910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381277 0.000000 3 C 2.300323 1.381279 0.000000 4 C 2.415029 2.360786 1.517149 0.000000 5 C 1.517148 2.360786 2.415030 1.534839 0.000000 6 H 3.172164 3.100009 2.135923 1.081238 2.199787 7 H 2.135926 3.099984 3.172129 2.199785 1.081239 8 O 3.420856 2.253635 1.189454 2.443944 3.582867 9 O 1.189454 2.253636 3.420858 3.582865 2.443939 10 C 3.367180 3.328351 2.881548 2.471760 2.852117 11 C 3.493146 3.415972 2.500861 1.551865 2.525255 12 C 2.500845 3.415996 3.493191 2.525260 1.551863 13 C 2.881488 3.328371 3.367261 2.852135 2.471749 14 H 4.128534 3.825601 3.353001 3.300441 3.842469 15 H 4.301115 3.926183 2.754899 2.168344 3.461411 16 H 2.754895 3.926218 4.301159 3.461414 2.168341 17 H 3.352937 3.825634 4.128630 3.842491 3.300429 18 C 4.284880 4.609041 3.843287 2.496909 2.937616 19 H 4.744448 5.036147 4.141790 2.715654 3.308786 20 H 5.185167 5.441409 4.643006 3.441659 3.924348 21 C 3.843274 4.609046 4.284896 2.937602 2.496909 22 H 4.141783 5.036131 4.744418 3.308738 2.715640 23 H 4.642991 5.441432 5.185211 3.924349 3.441659 6 7 8 9 10 6 H 0.000000 7 H 2.391117 0.000000 8 O 2.787707 4.297054 0.000000 9 O 4.297104 2.787731 4.472181 0.000000 10 C 3.422795 3.856205 3.485553 4.248360 0.000000 11 C 2.177931 3.305478 3.070779 4.581803 1.514502 12 C 3.305458 2.177934 4.581874 3.070719 2.388572 13 C 3.856208 3.422790 4.248500 3.485416 1.319391 14 H 4.211982 4.875708 3.650413 4.960402 1.070995 15 H 2.488538 4.187343 2.894551 5.439600 2.170574 16 H 4.187321 2.488528 5.439668 2.894501 3.311977 17 H 4.875715 4.211969 4.960568 3.650245 2.115496 18 C 2.757926 3.367129 4.525535 5.240092 2.482731 19 H 2.530953 3.460163 4.747349 5.740113 3.426535 20 H 3.733672 4.413576 5.189593 6.106635 2.750660 21 C 3.367073 2.757952 5.240131 4.525498 2.867543 22 H 3.460061 2.530967 5.740085 4.747347 3.848733 23 H 4.413528 3.733686 6.106717 5.189537 3.259255 11 12 13 14 15 11 C 0.000000 12 C 2.585706 0.000000 13 C 2.388572 1.514503 0.000000 14 H 2.262079 3.411700 2.115496 0.000000 15 H 1.079766 3.664666 3.311978 2.482586 0.000000 16 H 3.664665 1.079766 2.170573 4.257673 4.742951 17 H 3.411700 2.262080 1.070995 2.522597 4.257674 18 C 1.550958 2.537763 2.867530 3.312504 2.192975 19 H 2.169627 3.275203 3.848732 4.228993 2.523133 20 H 2.159126 3.263679 3.259212 3.326667 2.501697 21 C 2.537766 1.550956 2.482736 3.861226 3.494300 22 H 3.275187 2.169624 3.426537 4.874129 4.172280 23 H 3.263702 2.159127 2.750686 4.112259 4.152798 16 17 18 19 20 16 H 0.000000 17 H 2.482584 0.000000 18 C 3.494298 3.861210 0.000000 19 H 4.172300 4.874126 1.084048 0.000000 20 H 4.152775 4.112207 1.081656 1.750359 0.000000 21 C 2.192976 3.312510 1.560417 2.192687 2.187401 22 H 2.523142 4.229001 2.192686 2.328040 2.908051 23 H 2.501692 3.326693 2.187401 2.908035 2.316524 21 22 23 21 C 0.000000 22 H 1.084048 0.000000 23 H 1.081656 1.750358 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935786 0.9250277 0.6798356 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6681727924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000406 0.000000 0.000087 Rot= 1.000000 0.000000 0.000135 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.720972604 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 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= 2.28D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-06 3.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.74D-08 2.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-10 2.37D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-12 1.90D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-14 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341668 -0.000025546 -0.000103661 2 8 0.001318893 0.000000070 -0.002449517 3 6 0.000341494 0.000025476 -0.000103623 4 6 -0.000012254 -0.000018429 0.000505152 5 6 -0.000012306 0.000018054 0.000505283 6 1 -0.000007975 -0.000012989 0.000038716 7 1 -0.000007985 0.000012941 0.000038730 8 8 0.000013652 -0.000025311 0.000501779 9 8 0.000014745 0.000025302 0.000501317 10 6 -0.000796992 0.000007852 0.000330970 11 6 -0.000159319 0.000020368 0.000271345 12 6 -0.000159591 -0.000020395 0.000271485 13 6 -0.000797116 -0.000007919 0.000331052 14 1 -0.000113410 -0.000010283 0.000011673 15 1 -0.000015736 0.000001683 0.000023415 16 1 -0.000015797 -0.000001685 0.000023425 17 1 -0.000113434 0.000010290 0.000011673 18 6 0.000055867 0.000016507 -0.000278670 19 1 0.000041204 -0.000002497 -0.000016906 20 1 -0.000006144 -0.000002041 -0.000059254 21 6 0.000055598 -0.000016053 -0.000278325 22 1 0.000041122 0.000002486 -0.000016897 23 1 -0.000006185 0.000002120 -0.000059160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449517 RMS 0.000397548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.012673721 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 6.32555 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368911 -1.150367 -0.198383 2 8 0 2.059033 0.000121 0.130970 3 6 0 1.368802 1.150535 -0.198413 4 6 0 0.035976 0.767430 -0.814011 5 6 0 0.036065 -0.767405 -0.814028 6 1 0 -0.034378 1.193505 -1.805479 7 1 0 -0.034200 -1.193464 -1.805509 8 8 0 1.804996 2.236343 0.015000 9 8 0 1.805192 -2.236128 0.015088 10 6 0 -0.965203 0.659628 1.445454 11 6 0 -1.118917 1.293083 0.078503 12 6 0 -1.118790 -1.293221 0.078437 13 6 0 -0.965145 -0.659820 1.445422 14 1 0 -0.865274 1.261182 2.325899 15 1 0 -1.087254 2.371703 0.116804 16 1 0 -1.087018 -2.371839 0.116684 17 1 0 -0.865163 -1.261410 2.325836 18 6 0 -2.443806 0.780222 -0.544848 19 1 0 -2.542705 1.163926 -1.553888 20 1 0 -3.274094 1.158133 0.036310 21 6 0 -2.443722 -0.780459 -0.544903 22 1 0 -2.542558 -1.164103 -1.553972 23 1 0 -3.273981 -1.158501 0.036210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381435 0.000000 3 C 2.300902 1.381436 0.000000 4 C 2.415297 2.361040 1.517285 0.000000 5 C 1.517286 2.361041 2.415298 1.534835 0.000000 6 H 3.169497 3.091338 2.133874 1.081433 2.198433 7 H 2.133877 3.091313 3.169464 2.198430 1.081434 8 O 3.421331 2.253591 1.189449 2.444258 3.583142 9 O 1.189449 2.253592 3.421332 3.583140 2.444257 10 C 3.380291 3.362858 2.896699 2.473694 2.853808 11 C 3.498057 3.431307 2.507139 1.551345 2.525115 12 C 2.507128 3.431333 3.498100 2.525119 1.551343 13 C 2.896644 3.362879 3.380368 2.853826 2.473683 14 H 4.144774 3.867759 3.372757 3.303798 3.845350 15 H 4.305469 3.940016 2.760946 2.168353 3.461546 16 H 2.760950 3.940055 4.305515 3.461549 2.168351 17 H 3.372699 3.867792 4.144866 3.845372 3.303785 18 C 4.287659 4.619615 3.846184 2.494380 2.935536 19 H 4.742793 5.036783 4.139732 2.711867 3.305676 20 H 5.190544 5.458222 4.648831 3.439805 3.922745 21 C 3.846177 4.619622 4.287672 2.935521 2.494382 22 H 4.139734 5.036773 4.742766 3.305631 2.711860 23 H 4.648822 5.458244 5.190581 3.922742 3.439806 6 7 8 9 10 6 H 0.000000 7 H 2.386969 0.000000 8 O 2.790153 4.296565 0.000000 9 O 4.296611 2.790177 4.472472 0.000000 10 C 3.423452 3.856096 3.493742 4.255166 0.000000 11 C 2.176126 3.302882 3.072953 4.583641 1.514414 12 C 3.302861 2.176130 4.583707 3.072907 2.388711 13 C 3.856098 3.423447 4.255297 3.493618 1.319448 14 H 4.214647 4.876936 3.663542 4.970153 1.070998 15 H 2.488347 4.185048 2.897205 5.441388 2.170578 16 H 4.185025 2.488337 5.441455 2.897174 3.312139 17 H 4.876943 4.214633 4.970311 3.663390 2.115530 18 C 2.750516 3.360194 4.526151 5.240790 2.482360 19 H 2.521087 3.451551 4.744892 5.738141 3.426206 20 H 3.726821 4.406724 5.192316 6.109059 2.750486 21 C 3.360137 2.750545 5.240820 4.526128 2.867297 22 H 3.451454 2.521110 5.738113 4.744905 3.848455 23 H 4.406674 3.726840 6.109127 5.192276 3.259144 11 12 13 14 15 11 C 0.000000 12 C 2.586304 0.000000 13 C 2.388712 1.514414 0.000000 14 H 2.261889 3.411793 2.115529 0.000000 15 H 1.079764 3.665261 3.312140 2.482465 0.000000 16 H 3.665260 1.079764 2.170577 4.257775 4.743543 17 H 3.411793 2.261889 1.070998 2.522592 4.257776 18 C 1.551427 2.538369 2.867287 3.311234 2.193361 19 H 2.169921 3.275606 3.848455 4.227999 2.523545 20 H 2.159810 3.264390 3.259109 3.324943 2.502299 21 C 2.538370 1.551426 2.482365 3.860220 3.494852 22 H 3.275591 2.169919 3.426208 4.873263 4.172689 23 H 3.264408 2.159811 2.750506 4.110889 4.153386 16 17 18 19 20 16 H 0.000000 17 H 2.482464 0.000000 18 C 3.494852 3.860207 0.000000 19 H 4.172706 4.873260 1.084054 0.000000 20 H 4.153368 4.110847 1.081637 1.750341 0.000000 21 C 2.193361 3.311239 1.560681 2.192826 2.187571 22 H 2.523553 4.228006 2.192825 2.328029 2.908079 23 H 2.502294 3.324963 2.187571 2.908066 2.316634 21 22 23 21 C 0.000000 22 H 1.084054 0.000000 23 H 1.081637 1.750341 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931163 0.9218446 0.6781432 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.1046780279 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000375 0.000000 0.000074 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.721171393 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.50D-06 3.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-10 2.35D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.44D-12 1.88D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-14 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242408 -0.000017905 -0.000057098 2 8 0.000745349 0.000000031 -0.001656227 3 6 0.000242310 0.000017867 -0.000057006 4 6 0.000001784 -0.000017749 0.000315775 5 6 0.000001761 0.000017535 0.000315855 6 1 -0.000002877 -0.000008355 0.000025157 7 1 -0.000002889 0.000008327 0.000025167 8 8 -0.000011248 -0.000070177 0.000372012 9 8 -0.000010603 0.000070056 0.000371580 10 6 -0.000491553 0.000005587 0.000204295 11 6 -0.000098758 0.000012127 0.000171646 12 6 -0.000098865 -0.000012107 0.000171805 13 6 -0.000491587 -0.000005479 0.000204380 14 1 -0.000068821 -0.000008689 0.000001483 15 1 -0.000009929 0.000000970 0.000014447 16 1 -0.000009958 -0.000000967 0.000014465 17 1 -0.000068829 0.000008710 0.000001490 18 6 0.000038839 0.000012854 -0.000173957 19 1 0.000026644 -0.000002617 -0.000006064 20 1 0.000000743 -0.000002296 -0.000039707 21 6 0.000038747 -0.000012655 -0.000173772 22 1 0.000026613 0.000002606 -0.000006064 23 1 0.000000720 0.000002328 -0.000039661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656227 RMS 0.000259198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 47 Maximum DWI gradient std dev = 0.019068113 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 6.60119 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372328 -1.150567 -0.200401 2 8 0 2.073389 0.000120 0.105131 3 6 0 1.372217 1.150733 -0.200429 4 6 0 0.035496 0.767445 -0.807715 5 6 0 0.035584 -0.767425 -0.807729 6 1 0 -0.036456 1.191499 -1.800143 7 1 0 -0.036282 -1.191465 -1.800170 8 8 0 1.805002 2.236123 0.021801 9 8 0 1.805207 -2.235910 0.021879 10 6 0 -0.975221 0.659654 1.449478 11 6 0 -1.120865 1.293372 0.081844 12 6 0 -1.120739 -1.293509 0.081783 13 6 0 -0.975164 -0.659842 1.449448 14 1 0 -0.882151 1.261184 2.330692 15 1 0 -1.089526 2.371988 0.120471 16 1 0 -1.089295 -2.372123 0.120360 17 1 0 -0.882040 -1.261405 2.330634 18 6 0 -2.442910 0.780349 -0.548455 19 1 0 -2.536366 1.163915 -1.558071 20 1 0 -3.276413 1.158185 0.028091 21 6 0 -2.442827 -0.780584 -0.548506 22 1 0 -2.536223 -1.164094 -1.558148 23 1 0 -3.276302 -1.158546 0.028000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381636 0.000000 3 C 2.301300 1.381636 0.000000 4 C 2.415517 2.361161 1.517408 0.000000 5 C 1.517409 2.361162 2.415518 1.534869 0.000000 6 H 3.166879 3.082353 2.131926 1.081625 2.197147 7 H 2.131928 3.082330 3.166849 2.197145 1.081626 8 O 3.421440 2.253593 1.189437 2.444640 3.583331 9 O 1.189437 2.253593 3.421440 3.583328 2.444640 10 C 3.392638 3.396509 2.910982 2.475497 2.855392 11 C 3.502644 3.446201 2.513062 1.550834 2.524995 12 C 2.513055 3.446226 3.502683 2.524998 1.550832 13 C 2.910933 3.396529 3.392708 2.855409 2.475487 14 H 4.160007 3.908787 3.391304 3.306879 3.848010 15 H 4.309534 3.953482 2.766698 2.168355 3.461696 16 H 2.766708 3.953522 4.309577 3.461699 2.168354 17 H 3.391254 3.908819 4.160092 3.848030 3.306868 18 C 4.290177 4.629566 3.848830 2.491962 2.933557 19 H 4.741095 5.036913 4.137678 2.708264 3.302728 20 H 5.195512 5.474252 4.654249 3.438022 3.921211 21 C 3.848827 4.629572 4.290186 2.933541 2.491965 22 H 4.137685 5.036905 4.741068 3.302685 2.708259 23 H 4.654244 5.474271 5.195543 3.921207 3.438024 6 7 8 9 10 6 H 0.000000 7 H 2.382963 0.000000 8 O 2.793150 4.296308 0.000000 9 O 4.296349 2.793173 4.472033 0.000000 10 C 3.424058 3.855964 3.500451 4.260646 0.000000 11 C 2.174441 3.300411 3.074586 4.584902 1.514342 12 C 3.300390 2.174444 4.584960 3.074552 2.388851 13 C 3.855966 3.424053 4.260764 3.500343 1.319496 14 H 4.217091 4.878012 3.674544 4.978170 1.070999 15 H 2.488226 4.182867 2.899394 5.442602 2.170578 16 H 4.182845 2.488217 5.442664 2.899378 3.312286 17 H 4.878019 4.217078 4.978313 3.674412 2.115558 18 C 2.743498 3.353609 4.526502 5.241144 2.482018 19 H 2.511753 3.443377 4.742689 5.736227 3.425901 20 H 3.720332 4.400210 5.194494 6.110874 2.750338 21 C 3.353554 2.743528 5.241166 4.526489 2.867070 22 H 3.443285 2.511778 5.736197 4.742709 3.848194 23 H 4.400160 3.720351 6.110930 5.194466 3.259052 11 12 13 14 15 11 C 0.000000 12 C 2.586881 0.000000 13 C 2.388852 1.514342 0.000000 14 H 2.261711 3.411887 2.115558 0.000000 15 H 1.079762 3.665833 3.312287 2.482331 0.000000 16 H 3.665833 1.079762 2.170578 4.257863 4.744111 17 H 3.411888 2.261711 1.070999 2.522589 4.257865 18 C 1.551861 2.538941 2.867061 3.310084 2.193724 19 H 2.170189 3.275981 3.848195 4.227099 2.523943 20 H 2.160452 3.265060 3.259022 3.323413 2.502864 21 C 2.538940 1.551860 2.482021 3.859314 3.495377 22 H 3.275966 2.170188 3.425903 4.872475 4.173077 23 H 3.265074 2.160453 2.750355 4.109677 4.153939 16 17 18 19 20 16 H 0.000000 17 H 2.482330 0.000000 18 C 3.495378 3.859304 0.000000 19 H 4.173093 4.872473 1.084058 0.000000 20 H 4.153923 4.109640 1.081616 1.750318 0.000000 21 C 2.193724 3.310089 1.560933 2.192954 2.187729 22 H 2.523950 4.227105 2.192954 2.328009 2.908095 23 H 2.502858 3.323431 2.187729 2.908084 2.316732 21 22 23 21 C 0.000000 22 H 1.084058 0.000000 23 H 1.081616 1.750318 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928212 0.9188603 0.6766133 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.5887600684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_irc.chk" B after Tr= -0.000347 0.000000 0.000066 Rot= 1.000000 0.000000 0.000122 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.721286147 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-02 5.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.54D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-08 2.67D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-10 2.33D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-12 1.87D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-14 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156254 -0.000018721 -0.000008082 2 8 0.000229899 0.000000027 -0.000854599 3 6 0.000156237 0.000018740 -0.000007956 4 6 0.000015795 -0.000017426 0.000141213 5 6 0.000015786 0.000017339 0.000141257 6 1 0.000002020 -0.000004008 0.000012522 7 1 0.000002009 0.000003994 0.000012529 8 8 -0.000030314 -0.000103043 0.000208961 9 8 -0.000030003 0.000102832 0.000208574 10 6 -0.000215627 0.000003822 0.000088197 11 6 -0.000043206 0.000004649 0.000077492 12 6 -0.000043216 -0.000004608 0.000077651 13 6 -0.000215613 -0.000003632 0.000088280 14 1 -0.000029423 -0.000007385 -0.000007607 15 1 -0.000004605 0.000000334 0.000005924 16 1 -0.000004611 -0.000000328 0.000005945 17 1 -0.000029422 0.000007411 -0.000007596 18 6 0.000016828 0.000008587 -0.000074162 19 1 0.000011773 -0.000002305 0.000002530 20 1 0.000005434 -0.000002124 -0.000019797 21 6 0.000016819 -0.000008572 -0.000074039 22 1 0.000011764 0.000002288 0.000002534 23 1 0.000005424 0.000002130 -0.000019772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854599 RMS 0.000127614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 93 Maximum DWI gradient std dev = 0.036864537 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 6.87674 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.610368 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00065 0.27567 3 -0.00281 0.55128 4 -0.00666 0.82692 5 -0.01216 1.10256 6 -0.01908 1.37821 7 -0.02711 1.65385 8 -0.03592 1.92949 9 -0.04516 2.20513 10 -0.05455 2.48076 11 -0.06382 2.75639 12 -0.07273 3.03202 13 -0.08105 3.30764 14 -0.08857 3.58324 15 -0.09507 3.85881 16 -0.10036 4.13430 17 -0.10427 4.40951 18 -0.10676 4.68358 19 -0.10809 4.95313 20 -0.10887 5.22403 21 -0.10946 5.49888 22 -0.10994 5.77432 23 -0.11032 6.04991 24 -0.11060 6.32555 25 -0.11080 6.60119 26 -0.11092 6.87674 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372328 -1.150567 -0.200401 2 8 0 2.073389 0.000120 0.105131 3 6 0 1.372217 1.150733 -0.200429 4 6 0 0.035496 0.767445 -0.807715 5 6 0 0.035584 -0.767425 -0.807729 6 1 0 -0.036456 1.191499 -1.800143 7 1 0 -0.036282 -1.191465 -1.800170 8 8 0 1.805002 2.236123 0.021801 9 8 0 1.805207 -2.235910 0.021879 10 6 0 -0.975221 0.659654 1.449478 11 6 0 -1.120865 1.293372 0.081844 12 6 0 -1.120739 -1.293509 0.081783 13 6 0 -0.975164 -0.659842 1.449448 14 1 0 -0.882151 1.261184 2.330692 15 1 0 -1.089526 2.371988 0.120471 16 1 0 -1.089295 -2.372123 0.120360 17 1 0 -0.882040 -1.261405 2.330634 18 6 0 -2.442910 0.780349 -0.548455 19 1 0 -2.536366 1.163915 -1.558071 20 1 0 -3.276413 1.158185 0.028091 21 6 0 -2.442827 -0.780584 -0.548506 22 1 0 -2.536223 -1.164094 -1.558148 23 1 0 -3.276302 -1.158546 0.028000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381636 0.000000 3 C 2.301300 1.381636 0.000000 4 C 2.415517 2.361161 1.517408 0.000000 5 C 1.517409 2.361162 2.415518 1.534869 0.000000 6 H 3.166879 3.082353 2.131926 1.081625 2.197147 7 H 2.131928 3.082330 3.166849 2.197145 1.081626 8 O 3.421440 2.253593 1.189437 2.444640 3.583331 9 O 1.189437 2.253593 3.421440 3.583328 2.444640 10 C 3.392638 3.396509 2.910982 2.475497 2.855392 11 C 3.502644 3.446201 2.513062 1.550834 2.524995 12 C 2.513055 3.446226 3.502683 2.524998 1.550832 13 C 2.910933 3.396529 3.392708 2.855409 2.475487 14 H 4.160007 3.908787 3.391304 3.306879 3.848010 15 H 4.309534 3.953482 2.766698 2.168355 3.461696 16 H 2.766708 3.953522 4.309577 3.461699 2.168354 17 H 3.391254 3.908819 4.160092 3.848030 3.306868 18 C 4.290177 4.629566 3.848830 2.491962 2.933557 19 H 4.741095 5.036913 4.137678 2.708264 3.302728 20 H 5.195512 5.474252 4.654249 3.438022 3.921211 21 C 3.848827 4.629572 4.290186 2.933541 2.491965 22 H 4.137685 5.036905 4.741068 3.302685 2.708259 23 H 4.654244 5.474271 5.195543 3.921207 3.438024 6 7 8 9 10 6 H 0.000000 7 H 2.382963 0.000000 8 O 2.793150 4.296308 0.000000 9 O 4.296349 2.793173 4.472033 0.000000 10 C 3.424058 3.855964 3.500451 4.260646 0.000000 11 C 2.174441 3.300411 3.074586 4.584902 1.514342 12 C 3.300390 2.174444 4.584960 3.074552 2.388851 13 C 3.855966 3.424053 4.260764 3.500343 1.319496 14 H 4.217091 4.878012 3.674544 4.978170 1.070999 15 H 2.488226 4.182867 2.899394 5.442602 2.170578 16 H 4.182845 2.488217 5.442664 2.899378 3.312286 17 H 4.878019 4.217078 4.978313 3.674412 2.115558 18 C 2.743498 3.353609 4.526502 5.241144 2.482018 19 H 2.511753 3.443377 4.742689 5.736227 3.425901 20 H 3.720332 4.400210 5.194494 6.110874 2.750338 21 C 3.353554 2.743528 5.241166 4.526489 2.867070 22 H 3.443285 2.511778 5.736197 4.742709 3.848194 23 H 4.400160 3.720351 6.110930 5.194466 3.259052 11 12 13 14 15 11 C 0.000000 12 C 2.586881 0.000000 13 C 2.388852 1.514342 0.000000 14 H 2.261711 3.411887 2.115558 0.000000 15 H 1.079762 3.665833 3.312287 2.482331 0.000000 16 H 3.665833 1.079762 2.170578 4.257863 4.744111 17 H 3.411888 2.261711 1.070999 2.522589 4.257865 18 C 1.551861 2.538941 2.867061 3.310084 2.193724 19 H 2.170189 3.275981 3.848195 4.227099 2.523943 20 H 2.160452 3.265060 3.259022 3.323413 2.502864 21 C 2.538940 1.551860 2.482021 3.859314 3.495377 22 H 3.275966 2.170188 3.425903 4.872475 4.173077 23 H 3.265074 2.160453 2.750355 4.109677 4.153939 16 17 18 19 20 16 H 0.000000 17 H 2.482330 0.000000 18 C 3.495378 3.859304 0.000000 19 H 4.173093 4.872473 1.084058 0.000000 20 H 4.153923 4.109640 1.081616 1.750318 0.000000 21 C 2.193724 3.310089 1.560933 2.192954 2.187729 22 H 2.523950 4.227105 2.192954 2.328009 2.908095 23 H 2.502858 3.323431 2.187729 2.908084 2.316732 21 22 23 21 C 0.000000 22 H 1.084058 0.000000 23 H 1.081616 1.750318 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928212 0.9188603 0.6766133 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53438 -20.47655 -20.47608 -11.35535 -11.35438 Alpha occ. eigenvalues -- -11.22285 -11.22242 -11.21102 -11.20985 -11.19124 Alpha occ. eigenvalues -- -11.19106 -11.19060 -11.19050 -1.51387 -1.44586 Alpha occ. eigenvalues -- -1.39469 -1.21190 -1.08590 -1.06790 -1.04156 Alpha occ. eigenvalues -- -0.94032 -0.87383 -0.86203 -0.83581 -0.78849 Alpha occ. eigenvalues -- -0.74387 -0.71284 -0.69473 -0.68491 -0.66031 Alpha occ. eigenvalues -- -0.64544 -0.62122 -0.61792 -0.60835 -0.58545 Alpha occ. eigenvalues -- -0.58460 -0.56752 -0.55530 -0.53465 -0.52843 Alpha occ. eigenvalues -- -0.48643 -0.47969 -0.46458 -0.45234 -0.44971 Alpha occ. eigenvalues -- -0.42701 -0.38039 Alpha virt. eigenvalues -- 0.14364 0.16341 0.16680 0.23059 0.26103 Alpha virt. eigenvalues -- 0.28240 0.30138 0.30142 0.32445 0.33113 Alpha virt. eigenvalues -- 0.33753 0.34268 0.36003 0.36581 0.37505 Alpha virt. eigenvalues -- 0.38151 0.39931 0.39962 0.41299 0.45949 Alpha virt. eigenvalues -- 0.47799 0.48245 0.53541 0.58592 0.59660 Alpha virt. eigenvalues -- 0.62442 0.67101 0.68161 0.85617 0.86702 Alpha virt. eigenvalues -- 0.90694 0.93113 0.95589 0.96519 0.98732 Alpha virt. eigenvalues -- 0.98963 0.99088 1.01806 1.02615 1.03934 Alpha virt. eigenvalues -- 1.04766 1.07942 1.08205 1.09576 1.11131 Alpha virt. eigenvalues -- 1.14998 1.15239 1.19430 1.20398 1.22337 Alpha virt. eigenvalues -- 1.26047 1.28382 1.29825 1.30710 1.31151 Alpha virt. eigenvalues -- 1.31757 1.33766 1.35753 1.36384 1.37929 Alpha virt. eigenvalues -- 1.39487 1.41776 1.46117 1.48857 1.54665 Alpha virt. eigenvalues -- 1.59775 1.66330 1.69563 1.77084 1.79132 Alpha virt. eigenvalues -- 1.82720 1.89568 1.90492 1.90615 1.96494 Alpha virt. eigenvalues -- 1.96641 2.03543 2.03840 2.11623 2.17448 Alpha virt. eigenvalues -- 2.20772 2.26074 2.47743 2.59032 2.76507 Alpha virt. eigenvalues -- 2.90405 3.37170 3.54718 3.68794 3.89728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.421129 0.185548 -0.080536 -0.056306 0.094537 0.002587 2 O 0.185548 8.627329 0.185547 -0.100286 -0.100287 0.001256 3 C -0.080536 0.185547 4.421128 0.094537 -0.056304 -0.030356 4 C -0.056306 -0.100286 0.094537 6.231051 0.035310 0.390217 5 C 0.094537 -0.100287 -0.056304 0.035310 6.231057 -0.031686 6 H 0.002587 0.001256 -0.030356 0.390217 -0.031686 0.402922 7 H -0.030356 0.001256 0.002587 -0.031686 0.390217 -0.000838 8 O -0.001254 -0.046813 0.575119 -0.085385 0.002415 -0.000200 9 O 0.575118 -0.046813 -0.001254 0.002415 -0.085386 -0.000005 10 C 0.003019 0.000020 -0.006110 -0.117204 0.008751 0.003838 11 C 0.006070 0.001252 -0.062481 0.191360 -0.047489 -0.025566 12 C -0.062481 0.001252 0.006069 -0.047488 0.191358 0.001891 13 C -0.006112 0.000019 0.003019 0.008753 -0.117205 -0.000164 14 H 0.000021 0.000001 0.000046 0.001283 -0.000094 -0.000013 15 H -0.000096 0.000047 0.000278 -0.041914 0.003230 -0.001309 16 H 0.000278 0.000047 -0.000096 0.003230 -0.041914 -0.000033 17 H 0.000046 0.000001 0.000021 -0.000094 0.001283 0.000002 18 C -0.000416 -0.000037 0.003886 -0.105750 0.001048 -0.002200 19 H 0.000004 0.000000 -0.000014 -0.001019 0.000702 0.001760 20 H 0.000004 0.000000 -0.000061 0.004118 -0.000128 0.000031 21 C 0.003886 -0.000037 -0.000416 0.001047 -0.105749 0.000353 22 H -0.000014 0.000000 0.000004 0.000702 -0.001019 -0.000176 23 H -0.000061 0.000000 0.000004 -0.000128 0.004118 0.000000 7 8 9 10 11 12 1 C -0.030356 -0.001254 0.575118 0.003019 0.006070 -0.062481 2 O 0.001256 -0.046813 -0.046813 0.000020 0.001252 0.001252 3 C 0.002587 0.575119 -0.001254 -0.006110 -0.062481 0.006069 4 C -0.031686 -0.085385 0.002415 -0.117204 0.191360 -0.047488 5 C 0.390217 0.002415 -0.085386 0.008751 -0.047489 0.191358 6 H -0.000838 -0.000200 -0.000005 0.003838 -0.025566 0.001891 7 H 0.402921 -0.000005 -0.000200 -0.000164 0.001891 -0.025566 8 O -0.000005 8.121197 -0.000002 -0.000735 0.002381 -0.000019 9 O -0.000200 -0.000002 8.121198 0.000010 -0.000019 0.002381 10 C -0.000164 -0.000735 0.000010 5.405547 0.276775 -0.103510 11 C 0.001891 0.002381 -0.000019 0.276775 5.691368 -0.079155 12 C -0.025566 -0.000019 0.002381 -0.103510 -0.079155 5.691369 13 C 0.003838 0.000010 -0.000735 0.468933 -0.103510 0.276775 14 H 0.000002 -0.000035 0.000000 0.403797 -0.026071 0.002689 15 H -0.000033 0.002740 0.000000 -0.031988 0.410172 -0.000366 16 H -0.001309 0.000000 0.002740 0.002939 -0.000365 0.410172 17 H -0.000013 0.000000 -0.000035 -0.032825 0.002689 -0.026071 18 C 0.000353 0.000002 0.000000 -0.112433 0.254249 -0.061089 19 H -0.000176 0.000000 0.000000 0.004868 -0.045599 0.003220 20 H 0.000000 0.000000 0.000000 -0.000967 -0.043100 0.002911 21 C -0.002200 0.000000 0.000002 0.009366 -0.061089 0.254246 22 H 0.001760 0.000000 0.000000 -0.000338 0.003220 -0.045599 23 H 0.000031 0.000000 0.000000 0.000932 0.002911 -0.043100 13 14 15 16 17 18 1 C -0.006112 0.000021 -0.000096 0.000278 0.000046 -0.000416 2 O 0.000019 0.000001 0.000047 0.000047 0.000001 -0.000037 3 C 0.003019 0.000046 0.000278 -0.000096 0.000021 0.003886 4 C 0.008753 0.001283 -0.041914 0.003230 -0.000094 -0.105750 5 C -0.117205 -0.000094 0.003230 -0.041914 0.001283 0.001048 6 H -0.000164 -0.000013 -0.001309 -0.000033 0.000002 -0.002200 7 H 0.003838 0.000002 -0.000033 -0.001309 -0.000013 0.000353 8 O 0.000010 -0.000035 0.002740 0.000000 0.000000 0.000002 9 O -0.000735 0.000000 0.000000 0.002740 -0.000035 0.000000 10 C 0.468933 0.403797 -0.031988 0.002939 -0.032825 -0.112433 11 C -0.103510 -0.026071 0.410172 -0.000365 0.002689 0.254249 12 C 0.276775 0.002689 -0.000366 0.410172 -0.026071 -0.061089 13 C 5.405548 -0.032825 0.002939 -0.031988 0.403797 0.009365 14 H -0.032825 0.398470 -0.001775 -0.000033 -0.001270 0.000800 15 H 0.002939 -0.001775 0.425348 0.000005 -0.000033 -0.026194 16 H -0.031988 -0.000033 0.000005 0.425347 -0.001776 0.002474 17 H 0.403797 -0.001270 -0.000033 -0.001776 0.398469 0.000006 18 C 0.009365 0.000800 -0.026194 0.002474 0.000006 5.459282 19 H -0.000338 -0.000010 -0.001664 -0.000043 0.000001 0.389969 20 H 0.000932 0.000094 -0.001704 -0.000037 -0.000005 0.396313 21 C -0.112432 0.000006 0.002474 -0.026194 0.000800 0.236887 22 H 0.004868 0.000001 -0.000043 -0.001664 -0.000010 -0.042018 23 H -0.000967 -0.000005 -0.000037 -0.001704 0.000094 -0.038586 19 20 21 22 23 1 C 0.000004 0.000004 0.003886 -0.000014 -0.000061 2 O 0.000000 0.000000 -0.000037 0.000000 0.000000 3 C -0.000014 -0.000061 -0.000416 0.000004 0.000004 4 C -0.001019 0.004118 0.001047 0.000702 -0.000128 5 C 0.000702 -0.000128 -0.105749 -0.001019 0.004118 6 H 0.001760 0.000031 0.000353 -0.000176 0.000000 7 H -0.000176 0.000000 -0.002200 0.001760 0.000031 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000002 0.000000 0.000000 10 C 0.004868 -0.000967 0.009366 -0.000338 0.000932 11 C -0.045599 -0.043100 -0.061089 0.003220 0.002911 12 C 0.003220 0.002911 0.254246 -0.045599 -0.043100 13 C -0.000338 0.000932 -0.112432 0.004868 -0.000967 14 H -0.000010 0.000094 0.000006 0.000001 -0.000005 15 H -0.001664 -0.001704 0.002474 -0.000043 -0.000037 16 H -0.000043 -0.000037 -0.026194 -0.001664 -0.001704 17 H 0.000001 -0.000005 0.000800 -0.000010 0.000094 18 C 0.389969 0.396313 0.236887 -0.042018 -0.038586 19 H 0.496765 -0.022310 -0.042018 -0.002763 0.001840 20 H -0.022310 0.470240 -0.038587 0.001840 -0.003997 21 C -0.042018 -0.038587 5.459282 0.389969 0.396313 22 H -0.002763 0.001840 0.389969 0.496765 -0.022311 23 H 0.001840 -0.003997 0.396313 -0.022311 0.470240 Mulliken charges: 1 1 C 0.945385 2 O -0.709304 3 C 0.945383 4 C -0.376763 5 C -0.376765 6 H 0.287689 7 H 0.287690 8 O -0.569415 9 O -0.569416 10 C -0.182521 11 C -0.349893 12 C -0.349891 13 C -0.182522 14 H 0.254921 15 H 0.259922 16 H 0.259922 17 H 0.254922 18 C -0.365910 19 H 0.216824 20 H 0.234414 21 C -0.365911 22 H 0.216824 23 H 0.234414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.945385 2 O -0.709304 3 C 0.945383 4 C -0.089074 5 C -0.089076 8 O -0.569415 9 O -0.569416 10 C 0.072400 11 C -0.089971 12 C -0.089969 13 C 0.072401 18 C 0.085328 21 C 0.085327 APT charges: 1 1 C -0.118676 2 O -0.503927 3 C -0.118707 4 C -0.287463 5 C -0.287465 6 H 0.566304 7 H 0.566305 8 O 0.254399 9 O 0.254378 10 C -0.555583 11 C -0.547684 12 C -0.547698 13 C -0.555580 14 H 0.649126 15 H 0.578518 16 H 0.578521 17 H 0.649130 18 C -1.371957 19 H 0.479044 20 H 0.605965 21 C -1.371958 22 H 0.479039 23 H 0.605970 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.118676 2 O -0.503927 3 C -0.118707 4 C 0.278841 5 C 0.278840 8 O 0.254399 9 O 0.254378 10 C 0.093543 11 C 0.030833 12 C 0.030823 13 C 0.093550 18 C -0.286948 21 C -0.286949 Electronic spatial extent (au): = 1834.5383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7428 Y= -0.0003 Z= -1.8671 Tot= 6.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5717 YY= -85.9952 ZZ= -69.7638 XY= -0.0002 XZ= -2.6481 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7948 YY= -5.2183 ZZ= 11.0131 XY= -0.0002 XZ= -2.6481 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7237 YYY= -0.0042 ZZZ= 2.7003 XYY= -22.2993 XXY= 0.0022 XXZ= -6.7619 XZZ= 14.2347 YZZ= 0.0009 YYZ= 0.5777 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.6936 YYYY= -857.2640 ZZZZ= -320.3071 XXXY= -0.0109 XXXZ= -8.9925 YYYX= -0.0209 YYYZ= 0.0038 ZZZX= 0.7878 ZZZY= 0.0031 XXYY= -385.8603 XXZZ= -261.2433 YYZZ= -170.5005 XXYZ= 0.0026 YYXZ= -7.3067 ZZXY= -0.0060 N-N= 8.365887600684D+02 E-N=-3.090502157335D+03 KE= 6.046303749868D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.136 -0.002 102.514 3.147 0.000 69.579 This type of calculation cannot be archived. A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 32 minutes 4.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 16:19:42 2015.