Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 17-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \exo\JOH exo IRC AM1 50 steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recorrect=never,calcall) am1 geom=connecti vity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=50,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,26=1,42=50,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1,26=1,42=50,44=3,71=1,131=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.07727 0.00022 0.27394 C -0.29212 -0.70512 -1.09975 H 0.06592 -1.34713 -1.90806 C -0.29202 0.70499 -1.0999 H 0.06636 1.34679 -1.90821 C -1.42494 1.13994 -0.23853 C -1.42523 -1.13968 -0.23835 O -1.88562 2.21897 0.09789 O -1.88616 -2.21861 0.09804 C 1.37101 1.3554 0.13408 C 2.3068 0.69794 -0.66359 C 2.30645 -0.69882 -0.66338 C 1.37024 -1.35561 0.13441 H 1.21242 2.44125 0.03048 H 2.91535 1.25397 -1.39117 H 2.91477 -1.25538 -1.39075 H 1.21134 -2.44145 0.03119 C 0.96603 0.76121 1.43881 H -0.04463 1.14646 1.74469 H 1.69313 1.13063 2.21542 C 0.96557 -0.76088 1.43899 H -0.04531 -1.1454 1.74508 H 1.69241 -1.13057 2.21572 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 8 0 -2.077274 0.000221 0.273936 2 6 0 -0.292122 -0.705124 -1.099746 3 1 0 0.065923 -1.347133 -1.908059 4 6 0 -0.292020 0.704990 -1.099902 5 1 0 0.066365 1.346790 -1.908212 6 6 0 -1.424937 1.139944 -0.238528 7 6 0 -1.425226 -1.139684 -0.238353 8 8 0 -1.885624 2.218966 0.097889 9 8 0 -1.886164 -2.218609 0.098038 10 6 0 1.371006 1.355400 0.134082 11 6 0 2.306802 0.697940 -0.663593 12 6 0 2.306454 -0.698822 -0.663381 13 6 0 1.370237 -1.355605 0.134407 14 1 0 1.212416 2.441246 0.030481 15 1 0 2.915351 1.253973 -1.391170 16 1 0 2.914770 -1.255381 -1.390751 17 1 0 1.211345 -2.441451 0.031188 18 6 0 0.966029 0.761208 1.438811 19 1 0 -0.044631 1.146463 1.744690 20 1 0 1.693129 1.130628 2.215418 21 6 0 0.965569 -0.760876 1.438989 22 1 0 -0.045313 -1.145404 1.745080 23 1 0 1.692407 -1.130569 2.215718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360356 0.000000 3 H 3.342118 1.092584 0.000000 4 C 2.360352 1.410114 2.234379 0.000000 5 H 3.342186 2.234386 2.693923 1.092572 0.000000 6 C 1.409657 2.330074 3.345975 1.488170 2.248247 7 C 1.409606 1.488209 2.248216 2.330073 3.346016 8 O 2.233955 3.538910 4.533148 2.503278 2.931791 9 O 2.233980 2.503257 2.931644 3.538896 4.533153 10 C 3.707655 2.921315 3.630049 2.170577 2.423453 11 C 4.537168 2.985502 3.279109 2.635202 2.643793 12 C 4.536991 2.634967 2.643768 2.985516 3.279044 13 C 3.707164 2.170183 2.423421 2.921073 3.629781 14 H 4.103649 3.666155 4.407289 2.560406 2.503956 15 H 5.410247 3.769731 3.892578 3.267025 2.897011 16 H 5.410011 3.266745 2.896887 3.769768 3.892617 17 H 4.103133 2.560128 2.504037 3.666000 4.407155 18 C 3.346301 3.190196 4.056702 2.833886 3.514949 19 H 2.758373 3.403005 4.424117 2.889256 3.660074 20 H 4.388976 4.278028 5.078401 3.887586 4.438177 21 C 3.345969 2.833738 3.515080 3.190025 4.056425 22 H 2.757823 2.889255 3.660395 3.402755 4.423805 23 H 4.388587 3.887372 4.438230 4.277915 5.078200 6 7 8 9 10 6 C 0.000000 7 C 2.279628 0.000000 8 O 1.220532 3.406693 0.000000 9 O 3.406741 1.220534 4.437575 0.000000 10 C 2.828879 3.766041 3.369376 4.835700 0.000000 11 C 3.781788 4.181593 4.524358 5.164040 1.394364 12 C 4.181487 3.781592 5.163965 4.524108 2.393916 13 C 3.765613 2.828460 4.835238 3.369013 2.711005 14 H 2.953198 4.455612 3.106735 5.596428 1.102246 15 H 4.492181 5.089124 5.118386 6.109919 2.172943 16 H 5.089033 4.491879 6.109904 5.117936 3.394775 17 H 4.455235 2.952754 5.595995 3.106234 3.801599 18 C 2.945102 3.484878 3.472040 4.337279 1.489762 19 H 2.416286 3.326404 2.692855 4.174496 2.154470 20 H 3.967905 4.571591 4.298358 5.339665 2.118076 21 C 3.484494 2.944974 4.336740 3.472106 2.519084 22 H 3.325790 2.416237 4.173604 2.693186 3.294737 23 H 4.571257 3.967642 5.339185 4.298206 3.258305 11 12 13 14 15 11 C 0.000000 12 C 1.396762 0.000000 13 C 2.393952 1.394393 0.000000 14 H 2.172219 3.396821 3.801551 0.000000 15 H 1.099487 2.171138 3.394799 2.516088 0.000000 16 H 2.171140 1.099488 2.172955 4.310796 2.509354 17 H 3.396840 2.172198 1.102253 4.882697 4.310788 18 C 2.494349 2.889228 2.519078 2.206044 3.471522 19 H 3.395620 3.838161 3.294724 2.489004 4.313545 20 H 2.975318 3.465622 3.258254 2.592827 3.810054 21 C 2.889274 2.494350 1.489763 3.506909 3.983850 22 H 3.838237 3.395721 2.154584 4.169627 4.935443 23 H 3.465740 2.975343 2.118087 4.214678 4.493469 16 17 18 19 20 16 H 0.000000 17 H 2.516014 0.000000 18 C 3.983798 3.506937 0.000000 19 H 4.935372 4.169735 1.124019 0.000000 20 H 4.493317 4.214584 1.126172 1.800458 0.000000 21 C 3.471506 2.206047 1.522084 2.179885 2.170247 22 H 4.313655 2.489247 2.179858 2.291867 2.902364 23 H 3.810035 2.592683 2.170260 2.902421 2.261197 21 22 23 21 C 0.000000 22 H 1.124026 0.000000 23 H 1.126177 1.800386 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): 1.2200815 0.8808717 0.6754199 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607511933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198411220E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205099 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205279 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829368 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677282 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677308 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263256 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080678 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149006 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148930 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859922 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859925 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861890 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151519 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892501 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897102 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151517 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897109 Mulliken charges: 1 1 O -0.264531 2 C -0.205099 3 H 0.170614 4 C -0.205279 5 H 0.170632 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C -0.080678 11 C -0.149006 12 C -0.148930 13 C -0.080737 14 H 0.138111 15 H 0.140078 16 H 0.140075 17 H 0.138110 18 C -0.151519 19 H 0.107499 20 H 0.102898 21 C -0.151517 22 H 0.107497 23 H 0.102891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264531 2 C -0.034485 4 C -0.034647 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C 0.057433 11 C -0.008927 12 C -0.008856 13 C 0.057373 18 C 0.058878 21 C 0.058871 APT charges: 1 1 O -0.264531 2 C -0.205099 3 H 0.170614 4 C -0.205279 5 H 0.170632 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C -0.080678 11 C -0.149006 12 C -0.148930 13 C -0.080737 14 H 0.138111 15 H 0.140078 16 H 0.140075 17 H 0.138110 18 C -0.151519 19 H 0.107499 20 H 0.102898 21 C -0.151517 22 H 0.107497 23 H 0.102891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.264531 2 C -0.034485 4 C -0.034647 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C 0.057433 11 C -0.008927 12 C -0.008856 13 C 0.057373 18 C 0.058878 21 C 0.058871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0006 Z= -1.7786 Tot= 5.5639 N-N= 4.705607511933D+02 E-N=-8.432729856483D+02 KE=-4.715049015724D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.613 -0.002 117.866 -8.108 -0.001 51.675 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 8 0.000001186 0.000009654 0.000003727 2 6 -0.000007249 0.000000277 -0.000002314 3 1 0.000001521 0.000001423 0.000000675 4 6 0.000018799 0.000000881 0.000006302 5 1 -0.000005195 0.000001598 -0.000002054 6 6 -0.000003698 -0.000005376 0.000001402 7 6 0.000006660 -0.000009308 -0.000013454 8 8 -0.000002470 0.000004478 -0.000000128 9 8 -0.000006251 -0.000000772 0.000006982 10 6 -0.000010882 -0.000002343 0.000003827 11 6 0.000000612 -0.000008767 -0.000001458 12 6 -0.000000837 0.000004509 -0.000000236 13 6 0.000007982 -0.000002394 0.000003050 14 1 -0.000001852 -0.000000135 -0.000003179 15 1 0.000000223 -0.000000032 0.000000258 16 1 -0.000000349 0.000000481 0.000000505 17 1 -0.000007937 0.000001672 -0.000002168 18 6 0.000004343 -0.000000377 -0.000000078 19 1 0.000000912 -0.000000488 -0.000000093 20 1 -0.000002954 -0.000000955 -0.000000419 21 6 0.000002656 0.000004210 0.000018839 22 1 0.000002996 -0.000002741 -0.000015485 23 1 0.000001786 0.000004506 -0.000004501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018839 RMS 0.000005624 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 0.2654 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 8 0 -2.011732 0.000216 0.280314 2 6 0 -0.214136 -0.711746 -1.079800 3 1 0 0.115943 -1.340992 -1.911454 4 6 0 -0.214038 0.711598 -1.079963 5 1 0 0.116383 1.340641 -1.911616 6 6 0 -1.359067 1.139926 -0.231250 7 6 0 -1.359357 -1.139675 -0.231074 8 8 0 -1.821018 2.218751 0.105563 9 8 0 -1.821559 -2.218404 0.105711 10 6 0 1.419152 1.351470 0.133596 11 6 0 2.374517 0.693029 -0.658296 12 6 0 2.374171 -0.693922 -0.658086 13 6 0 1.418376 -1.351678 0.133912 14 1 0 1.275446 2.440252 0.035611 15 1 0 2.989857 1.256759 -1.374136 16 1 0 2.989273 -1.258178 -1.373718 17 1 0 1.274384 -2.440466 0.036322 18 6 0 1.031189 0.761271 1.446762 19 1 0 0.021186 1.145808 1.756630 20 1 0 1.761537 1.131993 2.218949 21 6 0 1.030728 -0.760949 1.446939 22 1 0 0.020505 -1.144757 1.757021 23 1 0 1.760816 -1.131948 2.219245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363927 0.000000 3 H 3.336118 1.093869 0.000000 4 C 2.363920 1.423345 2.239060 0.000000 5 H 3.336190 2.239074 2.681633 1.093855 0.000000 6 C 1.409470 2.336578 3.339714 1.488244 2.245188 7 C 1.409419 1.488285 2.245154 2.336575 3.339760 8 O 2.233564 3.546121 4.526803 2.501873 2.931486 9 O 2.233590 2.501852 2.931334 3.546105 4.526812 10 C 3.690308 2.897726 3.623525 2.132949 2.424915 11 C 4.538739 2.975261 3.287674 2.622740 2.662589 12 C 4.538564 2.622497 2.662560 2.975280 3.287611 13 C 3.689809 2.132535 2.424864 2.897478 3.623251 14 H 4.101121 3.660340 4.408324 2.539944 2.518783 15 H 5.415902 3.771898 3.911062 3.263232 2.924512 16 H 5.415664 3.262944 2.924388 3.771937 3.911098 17 H 4.100612 2.539664 2.518861 3.660192 4.408197 18 C 3.346517 3.178700 4.066301 2.817339 3.528632 19 H 2.761276 3.398709 4.432606 2.879259 3.674650 20 H 4.390533 4.264317 5.087618 3.868133 4.451026 21 C 3.346184 2.817183 3.528751 3.178533 4.066030 22 H 2.760727 2.879254 3.674959 3.398462 4.432301 23 H 4.390144 3.867907 4.451065 4.264210 5.087423 6 7 8 9 10 6 C 0.000000 7 C 2.279601 0.000000 8 O 1.220945 3.406682 0.000000 9 O 3.406731 1.220946 4.437155 0.000000 10 C 2.810047 3.749520 3.354350 4.821512 0.000000 11 C 3.784407 4.181284 4.529219 5.164029 1.404763 12 C 4.181179 3.784213 5.163955 4.528972 2.392164 13 C 3.749083 2.809620 4.821042 3.353981 2.703148 14 H 2.950038 4.452998 3.105165 5.594589 1.102587 15 H 4.498109 5.095601 5.124398 6.116897 2.179298 16 H 5.095507 4.497807 6.116879 5.123949 3.398167 17 H 4.452625 2.949602 5.594159 3.104672 3.795945 18 C 2.944899 3.484744 3.472485 4.337632 1.491059 19 H 2.420083 3.328708 2.696469 4.176022 2.151940 20 H 3.967583 4.571987 4.299087 5.341302 2.124640 21 C 3.484360 2.944770 4.337091 3.472551 2.517550 22 H 3.328095 2.420034 4.175130 2.696802 3.289813 23 H 4.571653 3.967317 5.340822 4.298933 3.260987 11 12 13 14 15 11 C 0.000000 12 C 1.386950 0.000000 13 C 2.392201 1.404795 0.000000 14 H 2.177671 3.392854 3.795896 0.000000 15 H 1.099483 2.167245 3.398191 2.515402 0.000000 16 H 2.167247 1.099484 2.179313 4.312980 2.514937 17 H 3.392872 2.177648 1.102596 4.880719 4.312971 18 C 2.498091 2.889909 2.517547 2.206805 3.469778 19 H 3.402212 3.840833 3.289801 2.492120 4.315903 20 H 2.974386 3.462169 3.260945 2.591291 3.799289 21 C 2.889954 2.498091 1.491064 3.507053 3.983440 22 H 3.840909 3.402313 2.152055 4.170182 4.938469 23 H 3.462285 2.974409 2.124656 4.214790 4.486519 16 17 18 19 20 16 H 0.000000 17 H 2.515325 0.000000 18 C 3.983387 3.507080 0.000000 19 H 4.938398 4.170292 1.124275 0.000000 20 H 4.486369 4.214694 1.125662 1.800765 0.000000 21 C 3.469761 2.206805 1.522220 2.179635 2.171015 22 H 4.316013 2.492364 2.179607 2.290566 2.903130 23 H 3.799267 2.591137 2.171028 2.903188 2.263941 21 22 23 21 C 0.000000 22 H 1.124282 0.000000 23 H 1.125667 1.800694 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): 1.2225213 0.8831507 0.6764594 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7812134489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.122632 -0.000009 0.014515 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513513867103E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.17D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 8 0.000482487 0.000009649 -0.001035656 2 6 0.008064652 -0.004810207 0.006983857 3 1 -0.000840059 0.000568993 -0.000240987 4 6 0.008088617 0.004808508 0.006987212 5 1 -0.000847098 -0.000565872 -0.000244281 6 6 0.000330807 0.000048166 -0.000183428 7 6 0.000340914 -0.000063034 -0.000197543 8 8 -0.000206755 -0.000232193 -0.000070503 9 8 -0.000211065 0.000235661 -0.000063373 10 6 -0.010360242 -0.002191016 -0.004919449 11 6 0.001891648 -0.002721069 -0.001659141 12 6 0.001891504 0.002715713 -0.001658998 13 6 -0.010344947 0.002190810 -0.004925840 14 1 -0.000013350 -0.000090929 -0.000077719 15 1 0.000450317 0.000105540 0.000558996 16 1 0.000449583 -0.000105097 0.000559233 17 1 -0.000019017 0.000092628 -0.000076532 18 6 0.000225267 0.000066961 0.000155109 19 1 0.000057921 -0.000039839 0.000183799 20 1 0.000140339 0.000056848 -0.000206072 21 6 0.000223318 -0.000063381 0.000173259 22 1 0.000060045 0.000036672 0.000168415 23 1 0.000145113 -0.000053510 -0.000210356 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360242 RMS 0.002898347 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 = 0.000007341 at pt 46 Maximum DWI gradient std dev = 0.025331264 at pt 37 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # 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 8 0 -2.011152 0.000220 0.279061 2 6 0 -0.201082 -0.718935 -1.067827 3 1 0 0.101526 -1.333999 -1.921358 4 6 0 -0.200958 0.718792 -1.067975 5 1 0 0.101877 1.333675 -1.921546 6 6 0 -1.358463 1.139902 -0.231666 7 6 0 -1.358749 -1.139665 -0.231513 8 8 0 -1.821328 2.218548 0.105516 9 8 0 -1.821875 -2.218196 0.105675 10 6 0 1.402258 1.347740 0.125415 11 6 0 2.377477 0.688392 -0.660871 12 6 0 2.377138 -0.689294 -0.660665 13 6 0 1.401511 -1.347949 0.125734 14 1 0 1.275107 2.439522 0.034124 15 1 0 2.999757 1.259736 -1.364195 16 1 0 2.999169 -1.261156 -1.363788 17 1 0 1.273989 -2.439727 0.034843 18 6 0 1.031544 0.761348 1.446990 19 1 0 0.022031 1.145016 1.760342 20 1 0 1.764564 1.133342 2.215133 21 6 0 1.031093 -0.761020 1.447173 22 1 0 0.021352 -1.144011 1.760609 23 1 0 1.763878 -1.133263 2.215418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.368047 0.000000 3 H 3.329474 1.094711 0.000000 4 C 2.368049 1.437727 2.243593 0.000000 5 H 3.329514 2.243620 2.667675 1.094702 0.000000 6 C 1.409156 2.343922 3.332689 1.488814 2.241837 7 C 1.409132 1.488834 2.241818 2.343931 3.332725 8 O 2.233188 3.553975 4.519533 2.500390 2.930989 9 O 2.233216 2.500372 2.930894 3.553973 4.519539 10 C 3.672981 2.875008 3.615648 2.095247 2.425126 11 C 4.540608 2.965661 3.295276 2.610552 2.680307 12 C 4.540441 2.610341 2.680187 2.965667 3.295305 13 C 3.672511 2.094886 2.425024 2.874763 3.615455 14 H 4.099962 3.656403 4.409157 2.520774 2.534563 15 H 5.421797 3.774698 3.929076 3.259592 2.951917 16 H 5.421563 3.259326 2.951699 3.774720 3.929191 17 H 4.099407 2.520484 2.534566 3.656216 4.409067 18 C 3.346845 3.167792 4.074454 2.801057 3.541027 19 H 2.763800 3.394501 4.439229 2.868932 3.687583 20 H 4.391853 4.251178 5.095490 3.848886 4.462821 21 C 3.346525 2.800937 3.541101 3.167612 4.074243 22 H 2.763209 2.868836 3.687738 3.394164 4.438883 23 H 4.391482 3.848692 4.462805 4.251042 5.095341 6 7 8 9 10 6 C 0.000000 7 C 2.279568 0.000000 8 O 1.221234 3.406635 0.000000 9 O 3.406666 1.221233 4.436743 0.000000 10 C 2.791466 3.733328 3.339193 4.807423 0.000000 11 C 3.787523 4.181569 4.534169 5.164339 1.415641 12 C 4.181473 3.787328 5.164271 4.533931 2.391196 13 C 3.732907 2.791064 4.806974 3.338854 2.695689 14 H 2.948787 4.451779 3.105130 5.593813 1.102946 15 H 4.504561 5.102614 5.130520 6.124105 2.186021 16 H 5.102523 4.504249 6.124082 5.130080 3.402086 17 H 4.451357 2.948290 5.593345 3.104588 3.790721 18 C 2.945050 3.484927 3.473019 4.338064 1.492597 19 H 2.423611 3.330737 2.699795 4.177213 2.149211 20 H 3.967388 4.572496 4.299625 5.342767 2.131701 21 C 3.484535 2.944945 4.337531 3.473097 2.516282 22 H 3.330062 2.423479 4.176315 2.700031 3.284750 23 H 4.572146 3.967154 5.342286 4.299502 3.264086 11 12 13 14 15 11 C 0.000000 12 C 1.377685 0.000000 13 C 2.391222 1.415662 0.000000 14 H 2.182818 3.389202 3.790687 0.000000 15 H 1.099242 2.163637 3.402103 2.514282 0.000000 16 H 2.163638 1.099241 2.186029 4.315271 2.520892 17 H 3.389223 2.182816 1.102952 4.879249 4.315277 18 C 2.501987 2.890881 2.516292 2.207211 3.467711 19 H 3.408651 3.843501 3.284781 2.495150 4.317725 20 H 2.974061 3.459402 3.264077 2.588913 3.788571 21 C 2.890915 2.501991 1.492613 3.507095 3.982824 22 H 3.843513 3.408675 2.149243 4.170655 4.940982 23 H 3.459476 2.974064 2.131708 4.214467 4.479674 16 17 18 19 20 16 H 0.000000 17 H 2.514249 0.000000 18 C 3.982781 3.507110 0.000000 19 H 4.940972 4.170747 1.124503 0.000000 20 H 4.479570 4.214398 1.125052 1.800942 0.000000 21 C 3.467702 2.207200 1.522368 2.179279 2.171716 22 H 4.317751 2.495245 2.179274 2.289028 2.903742 23 H 3.788538 2.588774 2.171715 2.903735 2.266605 21 22 23 21 C 0.000000 22 H 1.124501 0.000000 23 H 1.125051 1.800934 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): 1.2247988 0.8852994 0.6773898 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9870962633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= -0.000021 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.541905647606E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.56D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 8 0.000931736 -0.000000177 -0.002169181 2 6 0.016032436 -0.008504909 0.014364955 3 1 -0.001482666 0.000922256 -0.000663197 4 6 0.016037763 0.008505660 0.014363651 5 1 -0.001485260 -0.000922657 -0.000662515 6 6 0.000740545 0.000083395 -0.000300489 7 6 0.000738850 -0.000085840 -0.000307800 8 8 -0.000500328 -0.000438139 -0.000144049 9 8 -0.000503822 0.000440629 -0.000138592 10 6 -0.020267202 -0.004682865 -0.010318945 11 6 0.003297771 -0.004534260 -0.002926592 12 6 0.003302577 0.004529389 -0.002929719 13 6 -0.020259025 0.004687769 -0.010322774 14 1 -0.000039094 -0.000166258 -0.000155732 15 1 0.000970749 0.000271223 0.001099571 16 1 0.000970651 -0.000271367 0.001099057 17 1 -0.000038971 0.000165631 -0.000155393 18 6 0.000352570 0.000095208 0.000177251 19 1 0.000103850 -0.000089360 0.000396514 20 1 0.000317659 0.000144648 -0.000438657 21 6 0.000357217 -0.000094281 0.000175829 22 1 0.000104000 0.000088680 0.000395341 23 1 0.000317995 -0.000144375 -0.000438533 ------------------------------------------------------------------- Cartesian Forces: Max 0.020267202 RMS 0.005710887 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 = 0.000008242 at pt 13 Maximum DWI gradient std dev = 0.015091968 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53066 # 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 8 0 -2.010596 0.000220 0.277673 2 6 0 -0.187825 -0.725743 -1.055658 3 1 0 0.088133 -1.326419 -1.929625 4 6 0 -0.187698 0.725599 -1.055808 5 1 0 0.088467 1.326099 -1.929817 6 6 0 -1.357795 1.139923 -0.231856 7 6 0 -1.358082 -1.139688 -0.231707 8 8 0 -1.821670 2.218296 0.105419 9 8 0 -1.822219 -2.217943 0.105581 10 6 0 1.385434 1.343810 0.116790 11 6 0 2.380149 0.684579 -0.663235 12 6 0 2.379814 -0.685485 -0.663031 13 6 0 1.384692 -1.344015 0.117105 14 1 0 1.274559 2.438398 0.032566 15 1 0 3.009882 1.262875 -1.353621 16 1 0 3.009292 -1.264296 -1.353217 17 1 0 1.273446 -2.438604 0.033288 18 6 0 1.031812 0.761409 1.447041 19 1 0 0.022995 1.144171 1.764301 20 1 0 1.767870 1.134863 2.210650 21 6 0 1.031365 -0.761082 1.447222 22 1 0 0.022318 -1.143170 1.764561 23 1 0 1.767186 -1.134783 2.210936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.372191 0.000000 3 H 3.322168 1.095802 0.000000 4 C 2.372194 1.451343 2.247314 0.000000 5 H 3.322203 2.247342 2.652518 1.095791 0.000000 6 C 1.408791 2.351211 3.325053 1.489862 2.238171 7 C 1.408769 1.489882 2.238154 2.351221 3.325084 8 O 2.232763 3.561589 4.511514 2.499291 2.930329 9 O 2.232789 2.499276 2.930242 3.561590 4.511518 10 C 3.655700 2.851812 3.605680 2.057162 2.423023 11 C 4.542279 2.955926 3.301696 2.598006 2.695846 12 C 4.542116 2.597796 2.695711 2.955935 3.301740 13 C 3.655233 2.056804 2.422907 2.851568 3.605496 14 H 4.098419 3.651655 4.408134 2.501286 2.548523 15 H 5.427763 3.777394 3.946243 3.256051 2.978365 16 H 5.427529 3.255785 2.978132 3.777416 3.946369 17 H 4.097868 2.501001 2.548519 3.651473 4.408054 18 C 3.347100 3.156364 4.080616 2.784374 3.551330 19 H 2.766619 3.390161 4.444451 2.858778 3.699175 20 H 4.393247 4.237377 5.101108 3.829032 4.472184 21 C 3.346783 2.784256 3.551392 3.156184 4.080413 22 H 2.766029 2.858677 3.699313 3.389821 4.444107 23 H 4.392878 3.828840 4.472157 4.237241 5.100968 6 7 8 9 10 6 C 0.000000 7 C 2.279611 0.000000 8 O 1.221402 3.406556 0.000000 9 O 3.406585 1.221401 4.436240 0.000000 10 C 2.772802 3.717001 3.324210 4.793251 0.000000 11 C 3.790205 4.181930 4.538546 5.164844 1.425651 12 C 4.181836 3.790015 5.164778 4.538312 2.390597 13 C 3.716579 2.772405 4.792803 3.323877 2.687826 14 H 2.947074 4.450094 3.104897 5.592573 1.103408 15 H 4.511106 5.109805 5.136683 6.131440 2.192598 16 H 5.109713 4.510795 6.131415 5.136246 3.405885 17 H 4.449673 2.946583 5.592108 3.104361 3.784993 18 C 2.944858 3.484819 3.473446 4.338381 1.494592 19 H 2.427188 3.332781 2.703410 4.178514 2.147182 20 H 3.966817 4.572774 4.300072 5.344283 2.138730 21 C 3.484424 2.944759 4.337850 3.473527 2.515151 22 H 3.332102 2.427056 4.177619 2.703640 3.279985 23 H 4.572420 3.966589 5.343803 4.299951 3.267202 11 12 13 14 15 11 C 0.000000 12 C 1.370065 0.000000 13 C 2.390620 1.425673 0.000000 14 H 2.186857 3.385866 3.784960 0.000000 15 H 1.098918 2.161019 3.405900 2.512909 0.000000 16 H 2.161020 1.098918 2.192607 4.317363 2.527171 17 H 3.385884 2.186856 1.103415 4.877002 4.317369 18 C 2.505430 2.891888 2.515167 2.207250 3.465246 19 H 3.414723 3.846321 3.280022 2.498068 4.319378 20 H 2.972685 3.456326 3.267200 2.585847 3.776639 21 C 2.891917 2.505434 1.494611 3.506717 3.981915 22 H 3.846326 3.414742 2.147210 4.170796 4.943444 23 H 3.456395 2.972688 2.138740 4.213739 4.472038 16 17 18 19 20 16 H 0.000000 17 H 2.512878 0.000000 18 C 3.981877 3.506732 0.000000 19 H 4.943440 4.170889 1.124666 0.000000 20 H 4.471939 4.213672 1.124432 1.801084 0.000000 21 C 3.465238 2.207237 1.522492 2.178839 2.172526 22 H 4.319400 2.498154 2.178835 2.287341 2.904373 23 H 3.776611 2.585707 2.172523 2.904362 2.269647 21 22 23 21 C 0.000000 22 H 1.124665 0.000000 23 H 1.124430 1.801078 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): 1.2272433 0.8875375 0.6783307 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2146740000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000009 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.587063776572E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.85D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 8 0.001231046 -0.000000360 -0.003320227 2 6 0.022600218 -0.011017739 0.020538110 3 1 -0.001847737 0.001247920 -0.000816335 4 6 0.022602354 0.011015552 0.020533054 5 1 -0.001849755 -0.001247667 -0.000817064 6 6 0.001218793 0.000110207 -0.000070593 7 6 0.001216466 -0.000111921 -0.000076809 8 8 -0.000807017 -0.000653549 -0.000301403 9 8 -0.000810344 0.000656063 -0.000296728 10 6 -0.028167186 -0.006911197 -0.015122627 11 6 0.004094298 -0.005248347 -0.003696469 12 6 0.004099571 0.005243278 -0.003699976 13 6 -0.028161381 0.006918380 -0.015130414 14 1 -0.000102138 -0.000246805 -0.000234968 15 1 0.001402588 0.000422552 0.001589310 16 1 0.001402323 -0.000422686 0.001588917 17 1 -0.000101199 0.000246758 -0.000234454 18 6 0.000343905 0.000101161 -0.000098482 19 1 0.000155850 -0.000126602 0.000588138 20 1 0.000487610 0.000227708 -0.000703909 21 6 0.000347671 -0.000101107 -0.000100643 22 1 0.000156233 0.000126242 0.000587495 23 1 0.000487832 -0.000227840 -0.000703923 ------------------------------------------------------------------- Cartesian Forces: Max 0.028167186 RMS 0.007989885 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 = 0.000009889 at pt 28 Maximum DWI gradient std dev = 0.008860483 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79595 # 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 8 0 -2.010072 0.000220 0.276123 2 6 0 -0.174397 -0.732020 -1.043253 3 1 0 0.076189 -1.318408 -1.935981 4 6 0 -0.174269 0.731874 -1.043407 5 1 0 0.076510 1.318089 -1.936180 6 6 0 -1.356990 1.139971 -0.231777 7 6 0 -1.357278 -1.139736 -0.231631 8 8 0 -1.822055 2.218000 0.105257 9 8 0 -1.822605 -2.217646 0.105420 10 6 0 1.368726 1.339625 0.107677 11 6 0 2.382459 0.681571 -0.665327 12 6 0 2.382127 -0.682479 -0.665125 13 6 0 1.367986 -1.339826 0.107987 14 1 0 1.273547 2.436835 0.030781 15 1 0 3.020107 1.266159 -1.342437 16 1 0 3.019515 -1.267581 -1.342035 17 1 0 1.272441 -2.437042 0.031506 18 6 0 1.031969 0.761456 1.446850 19 1 0 0.024108 1.143325 1.768549 20 1 0 1.771520 1.136556 2.205347 21 6 0 1.031524 -0.761129 1.447030 22 1 0 0.023434 -1.142326 1.768805 23 1 0 1.770837 -1.136478 2.205633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.376264 0.000000 3 H 3.314312 1.097090 0.000000 4 C 2.376268 1.463895 2.250128 0.000000 5 H 3.314345 2.250160 2.636496 1.097078 0.000000 6 C 1.408372 2.358256 3.316917 1.491347 2.234197 7 C 1.408351 1.491365 2.234180 2.358266 3.316947 8 O 2.232285 3.568819 4.502906 2.498639 2.929480 9 O 2.232310 2.498625 2.929397 3.568821 4.502909 10 C 3.638496 2.828000 3.593373 2.018710 2.418189 11 C 4.543665 2.945943 3.306563 2.585021 2.708805 12 C 4.543504 2.584811 2.708658 2.945955 3.306617 13 C 3.638031 2.018348 2.418058 2.827756 3.593193 14 H 4.096271 3.645783 4.404959 2.481318 2.559965 15 H 5.433695 3.779826 3.962188 3.252525 3.003330 16 H 5.433461 3.252256 3.003086 3.779849 3.962319 17 H 4.095726 2.481037 2.559954 3.645605 4.404889 18 C 3.347252 3.144265 4.084469 2.767176 3.559161 19 H 2.769821 3.385639 4.448189 2.848814 3.709219 20 H 4.394724 4.222745 5.104076 3.808446 4.478644 21 C 3.346935 2.767056 3.559211 3.144085 4.084275 22 H 2.769234 2.848712 3.709343 3.385299 4.447850 23 H 4.394355 3.808252 4.478604 4.222610 5.103945 6 7 8 9 10 6 C 0.000000 7 C 2.279708 0.000000 8 O 1.221484 3.406451 0.000000 9 O 3.406478 1.221483 4.435646 0.000000 10 C 2.754018 3.700468 3.309476 4.778993 0.000000 11 C 3.792304 4.182211 4.542285 5.165469 1.434651 12 C 4.182118 3.792117 5.165405 4.542053 2.390211 13 C 3.700044 2.753624 4.778545 3.309146 2.679451 14 H 2.944574 4.447692 3.104221 5.590699 1.104012 15 H 4.517573 5.117004 5.142796 6.138815 2.198929 16 H 5.116911 4.517263 6.138789 5.142361 3.409442 17 H 4.447274 2.944090 5.590238 3.103693 3.778662 18 C 2.944178 3.484298 3.473737 4.338557 1.497020 19 H 2.430791 3.334864 2.707358 4.180009 2.145933 20 H 3.965748 4.572718 4.300428 5.345849 2.145623 21 C 3.483902 2.944083 4.338027 3.473818 2.514108 22 H 3.334183 2.430662 4.179117 2.707586 3.275551 23 H 4.572361 3.965523 5.345370 4.300307 3.270198 11 12 13 14 15 11 C 0.000000 12 C 1.364050 0.000000 13 C 2.390233 1.434674 0.000000 14 H 2.189795 3.382802 3.778630 0.000000 15 H 1.098553 2.159389 3.409456 2.511310 0.000000 16 H 2.159391 1.098552 2.198939 4.319228 2.533741 17 H 3.382818 2.189792 1.104021 4.873877 4.319231 18 C 2.508285 2.892803 2.514129 2.206923 3.462303 19 H 3.420349 3.849232 3.275594 2.500821 4.320803 20 H 2.970021 3.452729 3.270203 2.582139 3.763315 21 C 2.892829 2.508289 1.497041 3.505896 3.980639 22 H 3.849233 3.420366 2.145959 4.170600 4.945774 23 H 3.452795 2.970024 2.145636 4.212582 4.463423 16 17 18 19 20 16 H 0.000000 17 H 2.511279 0.000000 18 C 3.980604 3.505911 0.000000 19 H 4.945773 4.170693 1.124766 0.000000 20 H 4.463327 4.212513 1.123812 1.801191 0.000000 21 C 3.462295 2.206906 1.522585 2.178349 2.173441 22 H 4.320824 2.500902 2.178344 2.285652 2.905113 23 H 3.763288 2.581993 2.173438 2.905101 2.273035 21 22 23 21 C 0.000000 22 H 1.124765 0.000000 23 H 1.123810 1.801186 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): 1.2299223 0.8899027 0.6793012 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4711053494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000041 0.000000 0.000039 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.645168486562E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001385163 -0.000000262 -0.004461477 2 6 0.027624220 -0.012268442 0.025433865 3 1 -0.001944630 0.001512095 -0.000737964 4 6 0.027624494 0.012264503 0.025424964 5 1 -0.001946740 -0.001512015 -0.000738982 6 6 0.001824530 0.000141058 0.000462084 7 6 0.001821974 -0.000142514 0.000456713 8 8 -0.001105068 -0.000882739 -0.000542677 9 8 -0.001108383 0.000885239 -0.000538556 10 6 -0.033905179 -0.008849603 -0.019198450 11 6 0.004265599 -0.005068511 -0.003950070 12 6 0.004270553 0.005063632 -0.003953618 13 6 -0.033900781 0.008858927 -0.019209444 14 1 -0.000217939 -0.000350118 -0.000329196 15 1 0.001714570 0.000543430 0.002006199 16 1 0.001714209 -0.000543577 0.002005859 17 1 -0.000216675 0.000350170 -0.000328676 18 6 0.000184142 0.000087787 -0.000661515 19 1 0.000212419 -0.000145180 0.000756467 20 1 0.000651628 0.000302375 -0.000993496 21 6 0.000187228 -0.000088309 -0.000664344 22 1 0.000212808 0.000144887 0.000756019 23 1 0.000651857 -0.000302833 -0.000993704 ------------------------------------------------------------------- Cartesian Forces: Max 0.033905179 RMS 0.009705624 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 = 0.000008189 at pt 45 Maximum DWI gradient std dev = 0.005798985 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06124 # 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 8 0 -2.009587 0.000220 0.274405 2 6 0 -0.160861 -0.737747 -1.030619 3 1 0 0.065921 -1.310138 -1.940380 4 6 0 -0.160734 0.737600 -1.030778 5 1 0 0.066231 1.309819 -1.940586 6 6 0 -1.355997 1.140034 -0.231411 7 6 0 -1.356287 -1.139800 -0.231268 8 8 0 -1.822483 2.217662 0.105022 9 8 0 -1.823034 -2.217307 0.105187 10 6 0 1.352176 1.335197 0.098128 11 6 0 2.384395 0.679245 -0.667137 12 6 0 2.384065 -0.680156 -0.666937 13 6 0 1.351438 -1.335393 0.098432 14 1 0 1.271937 2.434840 0.028692 15 1 0 3.030267 1.269543 -1.330734 16 1 0 3.029673 -1.270965 -1.330334 17 1 0 1.270838 -2.435046 0.029420 18 6 0 1.032002 0.761487 1.446377 19 1 0 0.025386 1.142543 1.773055 20 1 0 1.775525 1.138386 2.199178 21 6 0 1.031558 -0.761160 1.446556 22 1 0 0.024715 -1.141545 1.773309 23 1 0 1.774844 -1.138312 2.199462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.380225 0.000000 3 H 3.306062 1.098511 0.000000 4 C 2.380229 1.475347 2.252105 0.000000 5 H 3.306094 2.252140 2.619956 1.098498 0.000000 6 C 1.407909 2.364983 3.308439 1.493183 2.229986 7 C 1.407889 1.493202 2.229968 2.364993 3.308467 8 O 2.231759 3.575628 4.493897 2.498407 2.928469 9 O 2.231784 2.498394 2.928388 3.575630 4.493898 10 C 3.621421 2.803649 3.578793 1.980011 2.410529 11 C 4.544740 2.935697 3.309700 2.571638 2.719041 12 C 4.544581 2.571426 2.718883 2.935713 3.309764 13 C 3.620955 1.979643 2.410383 2.803404 3.578616 14 H 4.093428 3.638730 4.399611 2.460822 2.568551 15 H 5.439466 3.781876 3.976653 3.248911 3.026393 16 H 5.439232 3.248640 3.026139 3.781899 3.976788 17 H 4.092887 2.460543 2.568533 3.638557 4.399547 18 C 3.347284 3.131475 4.085960 2.749452 3.564393 19 H 2.773440 3.380942 4.450493 2.839031 3.717631 20 H 4.396277 4.207263 5.104308 3.787129 4.482044 21 C 3.346969 2.749329 3.564431 3.131297 4.085773 22 H 2.772855 2.838927 3.717742 3.380603 4.450160 23 H 4.395909 3.786929 4.481990 4.207131 5.104184 6 7 8 9 10 6 C 0.000000 7 C 2.279834 0.000000 8 O 1.221507 3.406315 0.000000 9 O 3.406341 1.221506 4.434969 0.000000 10 C 2.735120 3.683731 3.295034 4.764692 0.000000 11 C 3.793773 4.182297 4.545413 5.166136 1.442698 12 C 4.182205 3.793588 5.166074 4.545184 2.389930 13 C 3.683305 2.734727 4.764243 3.294707 2.670589 14 H 2.941124 4.444455 3.102971 5.588127 1.104751 15 H 4.523781 5.124023 5.148739 6.146098 2.204982 16 H 5.123929 4.523471 6.146071 5.148306 3.412709 17 H 4.444040 2.940647 5.587669 3.102450 3.771746 18 C 2.942925 3.483289 3.473868 4.338575 1.499810 19 H 2.434360 3.336977 2.711611 4.181750 2.145430 20 H 3.964113 4.572247 4.300696 5.347439 2.152295 21 C 3.482891 2.942832 4.338046 3.473950 2.513119 22 H 3.336296 2.434234 4.180860 2.711839 3.271488 23 H 4.571888 3.963890 5.346961 4.300575 3.272995 11 12 13 14 15 11 C 0.000000 12 C 1.359401 0.000000 13 C 2.389950 1.442721 0.000000 14 H 2.191769 3.379930 3.771715 0.000000 15 H 1.098163 2.158594 3.412722 2.509518 0.000000 16 H 2.158596 1.098163 2.204993 4.320831 2.540508 17 H 3.379943 2.191764 1.104761 4.869886 4.320832 18 C 2.510513 2.893529 2.513146 2.206243 3.458834 19 H 3.425508 3.852163 3.271535 2.503342 4.321915 20 H 2.966023 3.448483 3.273006 2.577868 3.748581 21 C 2.893551 2.510516 1.499835 3.504645 3.978936 22 H 3.852161 3.425524 2.145457 4.170106 4.947906 23 H 3.448544 2.966025 2.152310 4.211005 4.453778 16 17 18 19 20 16 H 0.000000 17 H 2.509485 0.000000 18 C 3.978904 3.504659 0.000000 19 H 4.947907 4.170198 1.124809 0.000000 20 H 4.453686 4.210935 1.123205 1.801273 0.000000 21 C 3.458827 2.206223 1.522648 2.177859 2.174444 22 H 4.321935 2.503420 2.177853 2.284088 2.905992 23 H 3.748553 2.577717 2.174440 2.905980 2.276698 21 22 23 21 C 0.000000 22 H 1.124808 0.000000 23 H 1.123203 1.801269 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): 1.2328570 0.8924068 0.6803087 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7586696950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.712953103179E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001431122 -0.000000117 -0.005562513 2 6 0.031420341 -0.012660666 0.029347900 3 1 -0.001849069 0.001708118 -0.000517227 4 6 0.031419216 0.012655382 0.029335978 5 1 -0.001851282 -0.001708261 -0.000518440 6 6 0.002543436 0.000164575 0.001183263 7 6 0.002540741 -0.000165899 0.001178640 8 8 -0.001381211 -0.001109828 -0.000842615 9 8 -0.001384569 0.001112291 -0.000838943 10 6 -0.038017305 -0.010525216 -0.022615317 11 6 0.004017100 -0.004464056 -0.003850434 12 6 0.004021506 0.004459643 -0.003853943 13 6 -0.038013695 0.010536080 -0.022628750 14 1 -0.000371188 -0.000462608 -0.000436301 15 1 0.001920493 0.000635096 0.002353426 16 1 0.001920054 -0.000635236 0.002353121 17 1 -0.000369767 0.000462768 -0.000435850 18 6 -0.000076013 0.000063848 -0.001431903 19 1 0.000271807 -0.000145226 0.000898892 20 1 0.000804664 0.000364331 -0.001290898 21 6 -0.000073469 -0.000064877 -0.001435356 22 1 0.000272184 0.000144942 0.000898548 23 1 0.000804903 -0.000365084 -0.001291280 ------------------------------------------------------------------- Cartesian Forces: Max 0.038017305 RMS 0.011004000 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 = 0.000005988 at pt 45 Maximum DWI gradient std dev = 0.004170736 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32653 # 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 8 0 -2.009148 0.000220 0.272523 2 6 0 -0.147279 -0.742960 -1.017777 3 1 0 0.057406 -1.301766 -1.942921 4 6 0 -0.147152 0.742810 -1.017941 5 1 0 0.057705 1.301446 -1.943133 6 6 0 -1.354790 1.140102 -0.230759 7 6 0 -1.355081 -1.139868 -0.230617 8 8 0 -1.822949 2.217286 0.104711 9 8 0 -1.823502 -2.216930 0.104877 10 6 0 1.335808 1.330556 0.088214 11 6 0 2.385975 0.677462 -0.668676 12 6 0 2.385647 -0.678375 -0.668478 13 6 0 1.335072 -1.330748 0.088513 14 1 0 1.269688 2.432451 0.026265 15 1 0 3.040218 1.272976 -1.318608 16 1 0 3.039621 -1.274400 -1.318209 17 1 0 1.268596 -2.432657 0.026996 18 6 0 1.031910 0.761505 1.445605 19 1 0 0.026834 1.141873 1.777760 20 1 0 1.779858 1.140310 2.192163 21 6 0 1.031467 -0.761179 1.445782 22 1 0 0.026165 -1.140877 1.778012 23 1 0 1.779177 -1.140239 2.192445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.384061 0.000000 3 H 3.297575 1.100023 0.000000 4 C 2.384065 1.485770 2.253380 0.000000 5 H 3.297606 2.253419 2.603211 1.100009 0.000000 6 C 1.407412 2.371372 3.299775 1.495288 2.225624 7 C 1.407392 1.495307 2.225604 2.371381 3.299801 8 O 2.231192 3.582026 4.484670 2.498545 2.927335 9 O 2.231216 2.498533 2.927254 3.582029 4.484669 10 C 3.604511 2.778891 3.562154 1.941184 2.400160 11 C 4.545506 2.925209 3.311084 2.557927 2.726616 12 C 4.545349 2.557713 2.726449 2.925228 3.311155 13 C 3.604045 1.940808 2.399998 2.778645 3.561979 14 H 4.089885 3.630572 4.392231 2.439813 2.574219 15 H 5.444970 3.783468 3.989514 3.245120 3.047330 16 H 5.444736 3.244845 3.047067 3.783493 3.989653 17 H 4.089349 2.439534 2.574192 3.630403 4.392173 18 C 3.347194 3.118037 4.085199 2.731226 3.567093 19 H 2.777469 3.376084 4.451491 2.829394 3.724441 20 H 4.397884 4.190976 5.101910 3.765122 4.482460 21 C 3.346879 2.731098 3.567118 3.117861 4.085018 22 H 2.776886 2.829286 3.724540 3.375747 4.451163 23 H 4.397517 3.764916 4.482392 4.190847 5.101793 6 7 8 9 10 6 C 0.000000 7 C 2.279970 0.000000 8 O 1.221491 3.406146 0.000000 9 O 3.406172 1.221490 4.434217 0.000000 10 C 2.716125 3.666816 3.280901 4.750387 0.000000 11 C 3.794619 4.182115 4.547992 5.166778 1.449919 12 C 4.182024 3.794436 5.166716 4.547765 2.389675 13 C 3.666387 2.715732 4.749937 3.280575 2.661304 14 H 2.936684 4.440368 3.101106 5.584868 1.105613 15 H 4.529588 5.130711 5.154411 6.153172 2.210763 16 H 5.130616 4.529278 6.153143 5.153979 3.415670 17 H 4.439955 2.936213 5.584413 3.100592 3.764311 18 C 2.941066 3.481762 3.473833 4.338433 1.502891 19 H 2.437835 3.339103 2.716120 4.183759 2.145596 20 H 3.961889 4.571314 4.300878 5.349020 2.158697 21 C 3.481362 2.940975 4.337905 3.473915 2.512164 22 H 3.338422 2.437710 4.182872 2.716346 3.267808 23 H 4.570954 3.961667 5.348544 4.300756 3.275545 11 12 13 14 15 11 C 0.000000 12 C 1.355837 0.000000 13 C 2.389695 1.449943 0.000000 14 H 2.192949 3.377168 3.764281 0.000000 15 H 1.097762 2.158449 3.415683 2.507557 0.000000 16 H 2.158451 1.097761 2.210776 4.322154 2.547376 17 H 3.377179 2.192941 1.105625 4.865108 4.322153 18 C 2.512118 2.893994 2.512196 2.205249 3.454819 19 H 3.430200 3.855046 3.267858 2.505596 4.322634 20 H 2.960744 3.443524 3.275561 2.573134 3.732508 21 C 2.894013 2.512121 1.502918 3.503005 3.976772 22 H 3.855042 3.430216 2.145623 4.169369 4.949774 23 H 3.443582 2.960744 2.158716 4.209041 4.443121 16 17 18 19 20 16 H 0.000000 17 H 2.507522 0.000000 18 C 3.976742 3.503019 0.000000 19 H 4.949776 4.169461 1.124804 0.000000 20 H 4.443032 4.208970 1.122616 1.801339 0.000000 21 C 3.454812 2.205226 1.522684 2.177407 2.175507 22 H 4.322654 2.505672 2.177401 2.282749 2.907021 23 H 3.732480 2.572976 2.175502 2.907009 2.280549 21 22 23 21 C 0.000000 22 H 1.124803 0.000000 23 H 1.122615 1.801335 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): 1.2360451 0.8950490 0.6813548 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0771539998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000099 0.000000 0.000094 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.788154861723E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001409540 0.000000034 -0.006604875 2 6 0.034315249 -0.012594626 0.032554265 3 1 -0.001638887 0.001845548 -0.000229410 4 6 0.034313521 0.012588485 0.032540334 5 1 -0.001641145 -0.001845906 -0.000230740 6 6 0.003333451 0.000174760 0.001997211 7 6 0.003330605 -0.000176009 0.001993257 8 8 -0.001626165 -0.001324150 -0.001177507 9 8 -0.001629596 0.001326568 -0.001174215 10 6 -0.041026490 -0.011957825 -0.025466148 11 6 0.003545019 -0.003761661 -0.003555935 12 6 0.003548881 0.003757865 -0.003559394 13 6 -0.041022737 0.011969595 -0.025481056 14 1 -0.000540940 -0.000572252 -0.000549139 15 1 0.002043860 0.000703286 0.002642753 16 1 0.002043358 -0.000703401 0.002642466 17 1 -0.000539450 0.000572516 -0.000548792 18 6 -0.000385249 0.000035791 -0.002326419 19 1 0.000332006 -0.000129936 0.001014630 20 1 0.000942846 0.000412399 -0.001582356 21 6 -0.000383133 -0.000037291 -0.002330395 22 1 0.000332363 0.000129629 0.001014344 23 1 0.000943093 -0.000413419 -0.001582880 ------------------------------------------------------------------- Cartesian Forces: Max 0.041026490 RMS 0.012017503 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 = 0.000004258 at pt 45 Maximum DWI gradient std dev = 0.003058394 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59183 # 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 8 0 -2.008751 0.000220 0.270487 2 6 0 -0.133701 -0.747724 -1.004751 3 1 0 0.050586 -1.293406 -1.943792 4 6 0 -0.133575 0.747571 -1.004921 5 1 0 0.050875 1.293084 -1.944011 6 6 0 -1.353362 1.140169 -0.229834 7 6 0 -1.353654 -1.139935 -0.229694 8 8 0 -1.823447 2.216878 0.104323 9 8 0 -1.824000 -2.216521 0.104490 10 6 0 1.319633 1.325744 0.078015 11 6 0 2.387232 0.676092 -0.669967 12 6 0 2.386905 -0.677005 -0.669769 13 6 0 1.318898 -1.325931 0.078308 14 1 0 1.266827 2.429728 0.023501 15 1 0 3.049857 1.276425 -1.306138 16 1 0 3.049258 -1.277849 -1.305741 17 1 0 1.265742 -2.429932 0.024233 18 6 0 1.031703 0.761511 1.444532 19 1 0 0.028450 1.141346 1.782599 20 1 0 1.784474 1.142285 2.184359 21 6 0 1.031260 -0.761185 1.444708 22 1 0 0.027782 -1.140352 1.782850 23 1 0 1.783794 -1.142220 2.184639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.387774 0.000000 3 H 3.288976 1.101602 0.000000 4 C 2.387779 1.495295 2.254103 0.000000 5 H 3.289005 2.254145 2.586489 1.101588 0.000000 6 C 1.406890 2.377438 3.291050 1.497590 2.221186 7 C 1.406871 1.497608 2.221165 2.377447 3.291074 8 O 2.230588 3.588057 4.475362 2.498990 2.926115 9 O 2.230611 2.498979 2.926034 3.588060 4.475359 10 C 3.587785 2.753876 3.543745 1.902326 2.387342 11 C 4.545979 2.914521 3.310811 2.543968 2.731746 12 C 4.545824 2.543751 2.731569 2.914544 3.310888 13 C 3.587319 1.901942 2.387166 2.753629 3.543570 14 H 4.085698 3.621461 4.383059 2.418352 2.577130 15 H 5.450135 3.784581 4.000782 3.241089 3.066114 16 H 5.449900 3.240811 3.065842 3.784606 4.000923 17 H 4.085167 2.418072 2.577095 3.621294 4.383005 18 C 3.346985 3.104021 4.082403 2.712542 3.567467 19 H 2.781878 3.371083 4.451348 2.819854 3.729766 20 H 4.399520 4.173961 5.097116 3.742488 4.480128 21 C 3.346671 2.712410 3.567480 3.103847 4.082229 22 H 2.781297 2.819744 3.729853 3.370750 4.451026 23 H 4.399153 3.742275 4.480046 4.173836 5.097005 6 7 8 9 10 6 C 0.000000 7 C 2.280104 0.000000 8 O 1.221451 3.405946 0.000000 9 O 3.405971 1.221450 4.433399 0.000000 10 C 2.697056 3.649757 3.267072 4.736114 0.000000 11 C 3.794882 4.181630 4.550095 5.167347 1.456466 12 C 4.181539 3.794701 5.167286 4.549870 2.389405 13 C 3.649325 2.696664 4.735663 3.266749 2.651675 14 H 2.931302 4.435485 3.098650 5.580985 1.106589 15 H 4.534902 5.136968 5.159742 6.159954 2.216300 16 H 5.136872 4.534593 6.159923 5.159312 3.418345 17 H 4.435074 2.930837 5.580533 3.098144 3.756448 18 C 2.938608 3.479721 3.473634 4.338136 1.506198 19 H 2.441166 3.341224 2.720827 4.186035 2.146338 20 H 3.959084 4.569905 4.300975 5.350562 2.164814 21 C 3.479319 2.938518 4.337608 3.473715 2.511231 22 H 3.340543 2.441044 4.185151 2.721053 3.264502 23 H 4.569543 3.958862 5.350088 4.300851 3.277828 11 12 13 14 15 11 C 0.000000 12 C 1.353097 0.000000 13 C 2.389424 1.456490 0.000000 14 H 2.193500 3.374461 3.756419 0.000000 15 H 1.097354 2.158787 3.418357 2.505442 0.000000 16 H 2.158790 1.097353 2.216314 4.323201 2.554275 17 H 3.374469 2.193490 1.106602 4.859660 4.323198 18 C 2.513138 2.894162 2.511267 2.203988 3.450257 19 H 3.434443 3.857827 3.264556 2.507575 4.322898 20 H 2.954290 3.437847 3.277850 2.568030 3.715207 21 C 2.894179 2.513140 1.506228 3.501035 3.974134 22 H 3.857821 3.434458 2.146366 4.168454 4.951323 23 H 3.437901 2.954287 2.164835 4.206730 4.431510 16 17 18 19 20 16 H 0.000000 17 H 2.505405 0.000000 18 C 3.974106 3.501048 0.000000 19 H 4.951326 4.168546 1.124758 0.000000 20 H 4.431425 4.206657 1.122050 1.801397 0.000000 21 C 3.450250 2.203962 1.522696 2.177022 2.176606 22 H 4.322918 2.507648 2.177016 2.281698 2.908197 23 H 3.715177 2.567866 2.176601 2.908186 2.284505 21 22 23 21 C 0.000000 22 H 1.124756 0.000000 23 H 1.122048 1.801394 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): 1.2394686 0.8978202 0.6824368 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4246791344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000124 0.000000 0.000114 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.869206128738E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.06D-07 Max=9.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001353657 0.000000197 -0.007580160 2 6 0.036500933 -0.012313564 0.035200386 3 1 -0.001373460 0.001938440 0.000076774 4 6 0.036499940 0.012307265 0.035185818 5 1 -0.001375688 -0.001938984 0.000075406 6 6 0.004150338 0.000172658 0.002840077 7 6 0.004147272 -0.000173836 0.002836687 8 8 -0.001835235 -0.001520890 -0.001529529 9 8 -0.001838750 0.001523254 -0.001526562 10 6 -0.043237534 -0.013148926 -0.027803002 11 6 0.002973750 -0.003109220 -0.003167735 12 6 0.002977189 0.003106098 -0.003171156 13 6 -0.043232137 0.013160800 -0.027818036 14 1 -0.000710596 -0.000671735 -0.000661004 15 1 0.002105462 0.000753947 0.002885503 16 1 0.002104914 -0.000754022 0.002885222 17 1 -0.000709073 0.000672073 -0.000660767 18 6 -0.000707365 0.000006978 -0.003277308 19 1 0.000391408 -0.000103441 0.001104974 20 1 0.001064269 0.000447465 -0.001859029 21 6 -0.000705548 -0.000008932 -0.003281629 22 1 0.000391741 0.000103089 0.001104716 23 1 0.001064514 -0.000448714 -0.001859647 ------------------------------------------------------------------- Cartesian Forces: Max 0.043237534 RMS 0.012816924 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 = 0.000003466 at pt 29 Maximum DWI gradient std dev = 0.002300347 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85713 # 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 8 0 -2.008394 0.000220 0.268304 2 6 0 -0.120170 -0.752110 -0.991563 3 1 0 0.045305 -1.285114 -1.943222 4 6 0 -0.120044 0.751956 -0.991737 5 1 0 0.045584 1.284790 -1.943447 6 6 0 -1.351716 1.140231 -0.228653 7 6 0 -1.352009 -1.139998 -0.228514 8 8 0 -1.823970 2.216440 0.103860 9 8 0 -1.824524 -2.216082 0.104027 10 6 0 1.303648 1.320801 0.067600 11 6 0 2.388203 0.675028 -0.671036 12 6 0 2.387878 -0.675943 -0.670840 13 6 0 1.302916 -1.320983 0.067887 14 1 0 1.263411 2.426731 0.020415 15 1 0 3.059136 1.279875 -1.293368 16 1 0 3.058534 -1.281299 -1.292971 17 1 0 1.262333 -2.426935 0.021148 18 6 0 1.031390 0.761506 1.443170 19 1 0 0.030229 1.140979 1.787522 20 1 0 1.789333 1.144282 2.175826 21 6 0 1.030948 -0.761181 1.443344 22 1 0 0.029563 -1.139987 1.787771 23 1 0 1.788654 -1.144223 2.176102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.391371 0.000000 3 H 3.280337 1.103236 0.000000 4 C 2.391375 1.504066 2.254399 0.000000 5 H 3.280364 2.254445 2.569904 1.103221 0.000000 6 C 1.406349 2.383210 3.282333 1.500024 2.216724 7 C 1.406330 1.500043 2.216702 2.383220 3.282355 8 O 2.229952 3.593769 4.466051 2.499682 2.924837 9 O 2.229975 2.499671 2.924755 3.593773 4.466045 10 C 3.571252 2.728744 3.523865 1.863513 2.372411 11 C 4.546184 2.903687 3.309047 2.529836 2.734722 12 C 4.546030 2.529618 2.734537 2.903711 3.309130 13 C 3.570786 1.863122 2.372221 2.728497 3.523692 14 H 4.080946 3.611569 4.372351 2.396513 2.577574 15 H 5.454923 3.785239 4.010568 3.236798 3.082875 16 H 5.454689 3.236518 3.082595 3.785264 4.010710 17 H 4.080419 2.396233 2.577530 3.611405 4.372300 18 C 3.346663 3.089507 4.077827 2.693449 3.565784 19 H 2.786636 3.365965 4.450237 2.810374 3.733771 20 H 4.401164 4.156303 5.090202 3.719287 4.475356 21 C 3.346349 2.693312 3.565786 3.089335 4.077658 22 H 2.786058 2.810261 3.733848 3.365635 4.449920 23 H 4.400798 3.719068 4.475260 4.156180 5.090097 6 7 8 9 10 6 C 0.000000 7 C 2.280229 0.000000 8 O 1.221398 3.405715 0.000000 9 O 3.405739 1.221398 4.432522 0.000000 10 C 2.677934 3.632593 3.253533 4.721899 0.000000 11 C 3.794616 4.180830 4.551792 5.167815 1.462486 12 C 4.180739 3.794437 5.167755 4.551569 2.389107 13 C 3.632159 2.677543 4.721448 3.253212 2.641784 14 H 2.925066 4.429892 3.095659 5.576563 1.107668 15 H 4.539684 5.142752 5.164699 6.166406 2.221631 16 H 5.142654 4.539375 6.166373 5.164269 3.420775 17 H 4.429483 2.924606 5.576112 3.095160 3.748251 18 C 2.935578 3.477188 3.473278 4.337693 1.509678 19 H 2.444327 3.343328 2.725690 4.188571 2.147571 20 H 3.955720 4.568021 4.300990 5.352042 2.170637 21 C 3.476785 2.935490 4.337165 3.473360 2.510316 22 H 3.342647 2.444207 4.187689 2.725915 3.261558 23 H 4.567659 3.955498 5.351570 4.300865 3.279841 11 12 13 14 15 11 C 0.000000 12 C 1.350971 0.000000 13 C 2.389125 1.462511 0.000000 14 H 2.193565 3.371772 3.748224 0.000000 15 H 1.096944 2.159479 3.420788 2.503184 0.000000 16 H 2.159482 1.096943 2.221645 4.323996 2.561175 17 H 3.371777 2.193552 1.107682 4.853666 4.323990 18 C 2.513621 2.894022 2.510357 2.202508 3.445156 19 H 3.438264 3.860473 3.261615 2.509295 4.322666 20 H 2.946773 3.431470 3.279869 2.562629 3.696767 21 C 2.894036 2.513623 1.509711 3.498793 3.971026 22 H 3.860466 3.438278 2.147601 4.167422 4.952521 23 H 3.431521 2.946767 2.170658 4.204115 4.419004 16 17 18 19 20 16 H 0.000000 17 H 2.503143 0.000000 18 C 3.971000 3.498805 0.000000 19 H 4.952524 4.167513 1.124678 0.000000 20 H 4.418922 4.204041 1.121507 1.801454 0.000000 21 C 3.445149 2.202480 1.522687 2.176720 2.177721 22 H 4.322686 2.509366 2.176714 2.280966 2.909512 23 H 3.696736 2.562459 2.177715 2.909502 2.288505 21 22 23 21 C 0.000000 22 H 1.124676 0.000000 23 H 1.121505 1.801450 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): 1.2431035 0.9007079 0.6835500 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7986960579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000144 0.000000 0.000129 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.954818923883E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001285613 0.000000386 -0.008483669 2 6 0.038016789 -0.011919587 0.037304651 3 1 -0.001092611 0.001998485 0.000372103 4 6 0.038018484 0.011914120 0.037291298 5 1 -0.001094729 -0.001999163 0.000370794 6 6 0.004955385 0.000162075 0.003672297 7 6 0.004951977 -0.000163146 0.003669314 8 8 -0.002007609 -0.001697290 -0.001885434 9 8 -0.002011193 0.001699604 -0.001882739 10 6 -0.044740256 -0.014071446 -0.029610774 11 6 0.002371105 -0.002549509 -0.002739506 12 6 0.002374326 0.002547060 -0.002742895 13 6 -0.044731009 0.014082321 -0.029624085 14 1 -0.000868998 -0.000756079 -0.000766645 15 1 0.002120443 0.000791545 0.003089601 16 1 0.002119866 -0.000791561 0.003089303 17 1 -0.000867437 0.000756430 -0.000766497 18 6 -0.001018498 -0.000021132 -0.004232847 19 1 0.000448985 -0.000069473 0.001171909 20 1 0.001168338 0.000470902 -0.002114969 21 6 -0.001016824 0.000018735 -0.004237250 22 1 0.000449288 0.000069060 0.001171649 23 1 0.001168567 -0.000472337 -0.002115609 ------------------------------------------------------------------- Cartesian Forces: Max 0.044740256 RMS 0.013414900 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 = 0.000003649 at pt 19 Maximum DWI gradient std dev = 0.001800748 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12245 # 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 8 0 -2.008068 0.000220 0.265974 2 6 0 -0.106723 -0.756185 -0.978227 3 1 0 0.041362 -1.276895 -1.941436 4 6 0 -0.106596 0.756028 -0.978406 5 1 0 0.041633 1.276568 -1.941666 6 6 0 -1.349856 1.140287 -0.227231 7 6 0 -1.350150 -1.140054 -0.227093 8 8 0 -1.824514 2.215974 0.103320 9 8 0 -1.825069 -2.215616 0.103489 10 6 0 1.287851 1.315767 0.057029 11 6 0 2.388926 0.674191 -0.671913 12 6 0 2.388601 -0.675107 -0.671718 13 6 0 1.287122 -1.315946 0.057313 14 1 0 1.259500 2.423520 0.017024 15 1 0 3.068055 1.283330 -1.280284 16 1 0 3.067451 -1.284754 -1.279888 17 1 0 1.258429 -2.423722 0.017758 18 6 0 1.030984 0.761492 1.441529 19 1 0 0.032176 1.140778 1.792499 20 1 0 1.794414 1.146283 2.166597 21 6 0 1.030543 -0.761168 1.441702 22 1 0 0.031511 -1.139787 1.792747 23 1 0 1.793737 -1.146230 2.166871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.394848 0.000000 3 H 3.271673 1.104916 0.000000 4 C 2.394853 1.512213 2.254350 0.000000 5 H 3.271699 2.254397 2.553463 1.104900 0.000000 6 C 1.405790 2.388719 3.273645 1.502536 2.212262 7 C 1.405772 1.502554 2.212239 2.388729 3.273665 8 O 2.229286 3.599205 4.456754 2.500563 2.923518 9 O 2.229309 2.500552 2.923436 3.599211 4.456746 10 C 3.554912 2.703623 3.502784 1.824805 2.355712 11 C 4.546143 2.892761 3.305977 2.515604 2.735857 12 C 4.545990 2.515386 2.735665 2.892786 3.306064 13 C 3.554449 1.824412 2.355513 2.703376 3.502611 14 H 4.075704 3.601057 4.360332 2.374369 2.575882 15 H 5.459332 3.785509 4.019048 3.232273 3.097855 16 H 5.459097 3.231992 3.097568 3.785533 4.019191 17 H 4.075181 2.374091 2.575830 3.600895 4.360284 18 C 3.346237 3.074564 4.071710 2.673987 3.562321 19 H 2.791728 3.360756 4.448313 2.800929 3.736645 20 H 4.402805 4.138070 5.081428 3.695562 4.468449 21 C 3.345923 2.673846 3.562313 3.074393 4.071546 22 H 2.791152 2.800814 3.736712 3.360428 4.448001 23 H 4.402439 3.695338 4.468341 4.137948 5.081328 6 7 8 9 10 6 C 0.000000 7 C 2.280340 0.000000 8 O 1.221339 3.405454 0.000000 9 O 3.405479 1.221338 4.431591 0.000000 10 C 2.658776 3.615360 3.240267 4.707770 0.000000 11 C 3.793873 4.179718 4.553147 5.168171 1.468108 12 C 4.179627 3.793696 5.168111 4.552926 2.388787 13 C 3.614927 2.658389 4.707319 3.239950 2.631713 14 H 2.918062 4.423678 3.092194 5.571681 1.108838 15 H 4.543932 5.148062 5.169276 6.172529 2.226789 16 H 5.147962 4.543624 6.172495 5.168848 3.423016 17 H 4.423271 2.917608 5.571233 3.091701 3.739811 18 C 2.932004 3.474188 3.472779 4.337115 1.513288 19 H 2.447309 3.345410 2.730690 4.191360 2.149231 20 H 3.951820 4.565673 4.300929 5.353451 2.176144 21 C 3.473782 2.931916 4.336588 3.472860 2.509419 22 H 3.344730 2.447191 4.190480 2.730914 3.258965 23 H 4.565310 3.951598 5.352980 4.300801 3.281582 11 12 13 14 15 11 C 0.000000 12 C 1.349298 0.000000 13 C 2.388804 1.468133 0.000000 14 H 2.193259 3.369083 3.739785 0.000000 15 H 1.096532 2.160436 3.423028 2.500782 0.000000 16 H 2.160440 1.096531 2.226803 4.324577 2.568085 17 H 3.369085 2.193244 1.108853 4.847242 4.324569 18 C 2.513615 2.893571 2.509464 2.200857 3.439512 19 H 3.441699 3.862970 3.259026 2.510789 4.321906 20 H 2.938273 3.424405 3.281614 2.556976 3.677217 21 C 2.893583 2.513617 1.513322 3.496336 3.967447 22 H 3.862961 3.441713 2.149262 4.166330 4.953344 23 H 3.424452 2.938266 2.176165 4.201233 4.405624 16 17 18 19 20 16 H 0.000000 17 H 2.500739 0.000000 18 C 3.967422 3.496347 0.000000 19 H 4.953349 4.166420 1.124569 0.000000 20 H 4.405545 4.201157 1.120987 1.801516 0.000000 21 C 3.439504 2.200826 1.522660 2.176509 2.178839 22 H 4.321926 2.510857 2.176502 2.280565 2.910963 23 H 3.677185 2.556800 2.178833 2.910954 2.292513 21 22 23 21 C 0.000000 22 H 1.124567 0.000000 23 H 1.120985 1.801513 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): 1.2469272 0.9036996 0.6846888 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1967683671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.104364256694 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001216071 0.000000615 -0.009308790 2 6 0.038770671 -0.011418955 0.038777541 3 1 -0.000821409 0.002032555 0.000638480 4 6 0.038777522 0.011415598 0.038767731 5 1 -0.000823339 -0.002033296 0.000637348 6 6 0.005713898 0.000147617 0.004469074 7 6 0.005709964 -0.000148490 0.004466267 8 8 -0.002144895 -0.001850239 -0.002234561 9 8 -0.002148515 0.001852523 -0.002232081 10 6 -0.045457099 -0.014664977 -0.030803374 11 6 0.001772976 -0.002080050 -0.002295344 12 6 0.001776264 0.002078229 -0.002298665 13 6 -0.045441170 0.014673425 -0.030812611 14 1 -0.001008740 -0.000820362 -0.000861943 15 1 0.002098654 0.000818439 0.003258810 16 1 0.002098083 -0.000818377 0.003258477 17 1 -0.001007110 0.000820642 -0.000861847 18 6 -0.001300875 -0.000047728 -0.005151979 19 1 0.000504041 -0.000030861 0.001216922 20 1 0.001254829 0.000483449 -0.002344707 21 6 -0.001299151 0.000044881 -0.005156106 22 1 0.000504308 0.000030374 0.001216627 23 1 0.001255023 -0.000485012 -0.002345268 ------------------------------------------------------------------- Cartesian Forces: Max 0.045457099 RMS 0.013778928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004394 at pt 28 Maximum DWI gradient std dev = 0.001494677 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38777 # 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 8 0 -2.007765 0.000220 0.263485 2 6 0 -0.093401 -0.759994 -0.964749 3 1 0 0.038543 -1.268706 -1.938627 4 6 0 -0.093270 0.759837 -0.964931 5 1 0 0.038807 1.268376 -1.938862 6 6 0 -1.347781 1.140337 -0.225569 7 6 0 -1.348077 -1.140104 -0.225432 8 8 0 -1.825079 2.215482 0.102703 9 8 0 -1.825636 -2.215123 0.102872 10 6 0 1.272239 1.310682 0.046352 11 6 0 2.389432 0.673523 -0.672618 12 6 0 2.389109 -0.674439 -0.672424 13 6 0 1.271518 -1.310859 0.046634 14 1 0 1.255137 2.420144 0.013333 15 1 0 3.076665 1.286813 -1.266809 16 1 0 3.076058 -1.288237 -1.266415 17 1 0 1.254073 -2.420345 0.014067 18 6 0 1.030496 0.761469 1.439613 19 1 0 0.034305 1.140744 1.797530 20 1 0 1.799727 1.148278 2.156661 21 6 0 1.030056 -0.761146 1.439784 22 1 0 0.033640 -1.139755 1.797777 23 1 0 1.799050 -1.148232 2.156933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.398182 0.000000 3 H 3.262951 1.106632 0.000000 4 C 2.398190 1.519831 2.253985 0.000000 5 H 3.262975 2.254032 2.537082 1.106616 0.000000 6 C 1.405211 2.393974 3.264958 1.505069 2.207803 7 C 1.405193 1.505086 2.207779 2.393987 3.264975 8 O 2.228589 3.604389 4.447435 2.501580 2.922168 9 O 2.228612 2.501570 2.922085 3.604397 4.447425 10 C 3.538769 2.678619 3.480717 1.786264 2.337567 11 C 4.545874 2.881800 3.301774 2.501341 2.735445 12 C 4.545722 2.501126 2.735248 2.881825 3.301865 13 C 3.538312 1.785875 2.337362 2.678374 3.480549 14 H 4.070030 3.590052 4.347167 2.351982 2.572371 15 H 5.463382 3.785495 4.026438 3.227588 3.111362 16 H 5.463147 3.227308 3.111069 3.785517 4.026580 17 H 4.069512 2.351708 2.572314 3.589892 4.347121 18 C 3.345715 3.059240 4.064245 2.654182 3.557315 19 H 2.797167 3.355488 4.445710 2.791515 3.738574 20 H 4.404447 4.119301 5.070993 3.671329 4.459660 21 C 3.345402 2.654041 3.557299 3.059069 4.064084 22 H 2.796593 2.791399 3.738632 3.355162 4.445401 23 H 4.404081 3.671104 4.459542 4.119179 5.070896 6 7 8 9 10 6 C 0.000000 7 C 2.280441 0.000000 8 O 1.221275 3.405167 0.000000 9 O 3.405191 1.221274 4.430605 0.000000 10 C 2.639595 3.598093 3.227262 4.693754 0.000000 11 C 3.792694 4.178300 4.554214 5.168409 1.473435 12 C 4.178209 3.792519 5.168350 4.553994 2.388460 13 C 3.597663 2.639214 4.693307 3.226952 2.621541 14 H 2.910355 4.416910 3.088302 5.566406 1.110084 15 H 4.547676 5.152934 5.173498 6.178360 2.231796 16 H 5.152832 4.547368 6.178323 5.173071 3.425128 17 H 4.416505 2.909907 5.565961 3.087816 3.731211 18 C 2.927895 3.470730 3.472145 4.336412 1.516986 19 H 2.450121 3.347480 2.735838 4.194412 2.151275 20 H 3.947390 4.562864 4.300801 5.354790 2.181289 21 C 3.470323 2.927809 4.335885 3.472226 2.508541 22 H 3.346801 2.450004 4.193535 2.736061 3.256725 23 H 4.562500 3.947168 5.354320 4.300671 3.283038 11 12 13 14 15 11 C 0.000000 12 C 1.347962 0.000000 13 C 2.388478 1.473460 0.000000 14 H 2.192678 3.366392 3.731187 0.000000 15 H 1.096118 2.161604 3.425140 2.498232 0.000000 16 H 2.161608 1.096117 2.231810 4.324996 2.575049 17 H 3.366392 2.192661 1.110101 4.840488 4.324986 18 C 2.513157 2.892812 2.508590 2.199076 3.433294 19 H 3.444786 3.865316 3.256791 2.512101 4.320586 20 H 2.928816 3.416635 3.283074 2.551093 3.656489 21 C 2.892822 2.513159 1.517022 3.493713 3.963381 22 H 3.865305 3.444800 2.151307 4.165234 4.953778 23 H 3.416680 2.928808 2.181308 4.198115 4.391327 16 17 18 19 20 16 H 0.000000 17 H 2.498186 0.000000 18 C 3.963358 3.493724 0.000000 19 H 4.953783 4.165324 1.124434 0.000000 20 H 4.391250 4.198038 1.120489 1.801595 0.000000 21 C 3.433287 2.199043 1.522616 2.176394 2.179956 22 H 4.320605 2.512168 2.176387 2.280500 2.912552 23 H 3.656455 2.550911 2.179950 2.912543 2.296510 21 22 23 21 C 0.000000 22 H 1.124432 0.000000 23 H 1.120487 1.801593 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): 1.2509242 0.9067854 0.6858474 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6170788933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000177 0.000000 0.000149 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.113401113215 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001144575 0.000000920 -0.010042796 2 6 0.038569579 -0.010759154 0.039445192 3 1 -0.000575555 0.002042325 0.000862791 4 6 0.038584168 0.010759356 0.039441511 5 1 -0.000577217 -0.002043035 0.000861980 6 6 0.006390610 0.000134080 0.005212696 7 6 0.006385905 -0.000134620 0.005209755 8 8 -0.002249903 -0.001974616 -0.002566881 9 8 -0.002253497 0.001976913 -0.002564551 10 6 -0.045190244 -0.014837059 -0.031232708 11 6 0.001200971 -0.001684046 -0.001842579 12 6 0.001204692 0.001682788 -0.001845760 13 6 -0.045164535 0.014841391 -0.031235254 14 1 -0.001123953 -0.000858477 -0.000943185 15 1 0.002045815 0.000834752 0.003392581 16 1 0.002045299 -0.000834582 0.003392184 17 1 -0.001122189 0.000858576 -0.000943083 18 6 -0.001537449 -0.000071716 -0.005997882 19 1 0.000555968 0.000010410 0.001240280 20 1 0.001323028 0.000484560 -0.002541300 21 6 -0.001535417 0.000068399 -0.006001264 22 1 0.000556191 -0.000010986 0.001239914 23 1 0.001323158 -0.000486179 -0.002541643 ------------------------------------------------------------------- Cartesian Forces: Max 0.045190244 RMS 0.013843809 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= -0.0026625008 Current lowest Hessian eigenvalue = 0.0002892708 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005540 at pt 28 Maximum DWI gradient std dev = 0.001350496 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65310 # 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 8 0 -2.007482 0.000220 0.260805 2 6 0 -0.080256 -0.763565 -0.951125 3 1 0 0.036643 -1.260465 -1.934953 4 6 0 -0.080119 0.763408 -0.951306 5 1 0 0.036901 1.260132 -1.935191 6 6 0 -1.345479 1.140383 -0.223651 7 6 0 -1.345777 -1.140151 -0.223516 8 8 0 -1.825672 2.214958 0.101998 9 8 0 -1.826229 -2.214599 0.102168 10 6 0 1.256822 1.305590 0.035611 11 6 0 2.389749 0.672981 -0.673168 12 6 0 2.389427 -0.673897 -0.672976 13 6 0 1.256112 -1.305766 0.035893 14 1 0 1.250336 2.416650 0.009322 15 1 0 3.085055 1.290362 -1.252784 16 1 0 3.084447 -1.291785 -1.252392 17 1 0 1.249279 -2.416852 0.010056 18 6 0 1.029933 0.761439 1.437409 19 1 0 0.036649 1.140884 1.802644 20 1 0 1.805318 1.150266 2.145948 21 6 0 1.029494 -0.761117 1.437579 22 1 0 0.035985 -1.139898 1.802889 23 1 0 1.804642 -1.150226 2.146219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.401320 0.000000 3 H 3.254094 1.108374 0.000000 4 C 2.401332 1.526973 2.253278 0.000000 5 H 3.254117 2.253322 2.520598 1.108358 0.000000 6 C 1.404606 2.398963 3.256208 1.507557 2.203334 7 C 1.404588 1.507573 2.203311 2.398981 3.256223 8 O 2.227855 3.609314 4.438013 2.502679 2.920789 9 O 2.227879 2.502668 2.920707 3.609327 4.438000 10 C 3.522837 2.653833 3.457832 1.747964 2.318261 11 C 4.545388 2.870862 3.296577 2.487124 2.733741 12 C 4.545238 2.486914 2.733540 2.870883 3.296670 13 C 3.522390 1.747588 2.318057 2.653593 3.457670 14 H 4.063958 3.578645 4.332948 2.329405 2.567312 15 H 5.467115 3.785341 4.032975 3.222871 3.123754 16 H 5.466880 3.222596 3.123456 3.785360 4.033117 17 H 4.063447 2.329140 2.567251 3.578487 4.332904 18 C 3.345107 3.043559 4.055558 2.634043 3.550949 19 H 2.803008 3.350199 4.442534 2.782150 3.739736 20 H 4.406110 4.099999 5.059010 3.646575 4.449164 21 C 3.344795 2.633906 3.550926 3.043385 4.055400 22 H 2.802436 2.782037 3.739786 3.349873 4.442228 23 H 4.405746 3.646353 4.449038 4.099876 5.058917 6 7 8 9 10 6 C 0.000000 7 C 2.280535 0.000000 8 O 1.221206 3.404852 0.000000 9 O 3.404877 1.221206 4.429558 0.000000 10 C 2.620398 3.580827 3.214518 4.679890 0.000000 11 C 3.791103 4.176576 4.555036 5.168534 1.478542 12 C 4.176486 3.790931 5.168475 4.554818 2.388150 13 C 3.580403 2.620028 4.679451 3.214218 2.611357 14 H 2.901963 4.409632 3.084007 5.560787 1.111390 15 H 4.550961 5.157428 5.177409 6.183960 2.236656 16 H 5.157325 4.550655 6.183922 5.176984 3.427174 17 H 4.409230 2.901523 5.560346 3.083528 3.722538 18 C 2.923236 3.466802 3.471387 4.335590 1.520729 19 H 2.452784 3.349559 2.741180 4.197761 2.153684 20 H 3.942413 4.559579 4.300626 5.356070 2.185977 21 C 3.466394 2.923152 4.335063 3.471468 2.507683 22 H 3.348879 2.452668 4.196887 2.741400 3.254862 23 H 4.559215 3.942193 5.355603 4.300495 3.284175 11 12 13 14 15 11 C 0.000000 12 C 1.346878 0.000000 13 C 2.388167 1.478566 0.000000 14 H 2.191903 3.363710 3.722516 0.000000 15 H 1.095703 2.162958 3.427186 2.495522 0.000000 16 H 2.162963 1.095701 2.236668 4.325318 2.582147 17 H 3.363708 2.191885 1.111407 4.833502 4.325306 18 C 2.512262 2.891736 2.507737 2.197211 3.426430 19 H 3.447558 3.867517 3.254935 2.513288 4.318653 20 H 2.918352 3.408091 3.284213 2.544976 3.634382 21 C 2.891745 2.512264 1.520765 3.490974 3.958782 22 H 3.867505 3.447572 2.153717 4.164201 4.953800 23 H 3.408134 2.918343 2.185991 4.194781 4.375974 16 17 18 19 20 16 H 0.000000 17 H 2.495475 0.000000 18 C 3.958760 3.490986 0.000000 19 H 4.953806 4.164292 1.124273 0.000000 20 H 4.375899 4.194704 1.120015 1.801704 0.000000 21 C 3.426425 2.197177 1.522556 2.176378 2.181071 22 H 4.318673 2.513353 2.176371 2.280782 2.914289 23 H 3.634350 2.544791 2.181065 2.914280 2.300492 21 22 23 21 C 0.000000 22 H 1.124271 0.000000 23 H 1.120013 1.801702 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): 1.2550899 0.9099594 0.6870199 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0587298760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000192 0.000000 0.000157 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.122377048903 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.001059515 0.000001325 -0.010662879 2 6 0.037154058 -0.009855606 0.039072313 3 1 -0.000365812 0.002024520 0.001033067 4 6 0.037178419 0.009860709 0.039077107 5 1 -0.000367133 -0.002025079 0.001032728 6 6 0.006944133 0.000126558 0.005886426 7 6 0.006938389 -0.000126582 0.005882972 8 8 -0.002325981 -0.002061862 -0.002871043 9 8 -0.002329456 0.002064252 -0.002868800 10 6 -0.043663464 -0.014469708 -0.030705765 11 6 0.000673254 -0.001343208 -0.001379236 12 6 0.000677865 0.001342422 -0.001382170 13 6 -0.043625313 0.014468240 -0.030699234 14 1 -0.001208390 -0.000862488 -0.001006290 15 1 0.001964510 0.000838192 0.003485736 16 1 0.001964122 -0.000837872 0.003485249 17 1 -0.001206414 0.000862284 -0.001006107 18 6 -0.001707586 -0.000090991 -0.006731804 19 1 0.000603971 0.000052948 0.001240590 20 1 0.001371037 0.000472065 -0.002694569 21 6 -0.001704934 0.000087156 -0.006733886 22 1 0.000604140 -0.000053623 0.001240112 23 1 0.001371072 -0.000473652 -0.002694518 ------------------------------------------------------------------- Cartesian Forces: Max 0.043663464 RMS 0.013523176 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 = 0.000006939 at pt 19 Maximum DWI gradient std dev = 0.001362971 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91842 # 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 8 0 -2.007215 0.000221 0.257876 2 6 0 -0.067366 -0.766895 -0.937336 3 1 0 0.035471 -1.252050 -1.930530 4 6 0 -0.067218 0.766741 -0.937514 5 1 0 0.035724 1.251715 -1.930768 6 6 0 -1.342921 1.140431 -0.221435 7 6 0 -1.343221 -1.140199 -0.221301 8 8 0 -1.826305 2.214399 0.101191 9 8 0 -1.826863 -2.214039 0.101362 10 6 0 1.241628 1.300547 0.024843 11 6 0 2.389898 0.672535 -0.673569 12 6 0 2.389578 -0.673452 -0.673377 13 6 0 1.240933 -1.300725 0.025129 14 1 0 1.245074 2.413093 0.004938 15 1 0 3.093370 1.294033 -1.237941 16 1 0 3.092760 -1.295454 -1.237551 17 1 0 1.244025 -2.413297 0.005674 18 6 0 1.029304 0.761402 1.434885 19 1 0 0.039270 1.141214 1.807900 20 1 0 1.811285 1.152242 2.134301 21 6 0 1.028866 -0.761081 1.435055 22 1 0 0.038607 -1.140231 1.808143 23 1 0 1.810609 -1.152208 2.134574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.404165 0.000000 3 H 3.244976 1.110128 0.000000 4 C 2.404183 1.533636 2.252142 0.000000 5 H 3.244996 2.252181 2.503765 1.110113 0.000000 6 C 1.403961 2.403632 3.247297 1.509911 2.198833 7 C 1.403943 1.509923 2.198811 2.403657 3.247310 8 O 2.227075 3.613933 4.428359 2.503798 2.919378 9 O 2.227099 2.503786 2.919297 3.613954 4.428344 10 C 3.507155 2.629367 3.434246 1.710017 2.298043 11 C 4.544689 2.860014 3.290487 2.473047 2.730958 12 C 4.544541 2.472849 2.730756 2.860030 3.290581 13 C 3.506722 1.709667 2.297849 2.629136 3.434095 14 H 4.057501 3.566890 4.317690 2.306686 2.560914 15 H 5.470593 3.785240 4.038931 3.218324 3.135442 16 H 5.470359 3.218059 3.135143 3.785253 4.039071 17 H 4.056999 2.306438 2.560856 3.566736 4.317651 18 C 3.344428 3.027509 4.045702 2.613554 3.543335 19 H 2.809368 3.344932 4.438872 2.772881 3.740302 20 H 4.407842 4.080119 5.045492 3.621248 4.437037 21 C 3.344117 2.613426 3.543309 3.027329 4.045546 22 H 2.808799 2.772773 3.740346 3.344604 4.438566 23 H 4.407479 3.621035 4.436908 4.079991 5.045401 6 7 8 9 10 6 C 0.000000 7 C 2.280630 0.000000 8 O 1.221128 3.404511 0.000000 9 O 3.404536 1.221127 4.428438 0.000000 10 C 2.601189 3.563604 3.202056 4.666241 0.000000 11 C 3.789102 4.174534 4.555651 5.168549 1.483477 12 C 4.174443 3.788933 5.168491 4.555436 2.387881 13 C 3.563193 2.600837 4.665815 3.201769 2.601272 14 H 2.892859 4.401856 3.079303 5.554858 1.112730 15 H 4.553851 5.161626 5.181076 6.189426 2.241342 16 H 5.161521 4.553548 6.189386 5.180654 3.429221 17 H 4.401460 2.892428 5.554423 3.078833 3.713894 18 C 2.917964 3.462357 3.470510 4.334653 1.524460 19 H 2.455332 3.351684 2.746808 4.201482 2.156465 20 H 3.936833 4.555772 4.300439 5.357314 2.190050 21 C 3.461948 2.917883 4.334129 3.470592 2.506846 22 H 3.351004 2.455217 4.200610 2.747025 3.253431 23 H 4.555407 3.936615 5.356849 4.300307 3.284922 11 12 13 14 15 11 C 0.000000 12 C 1.345987 0.000000 13 C 2.387897 1.483498 0.000000 14 H 2.191013 3.361066 3.713875 0.000000 15 H 1.095284 2.164498 3.429232 2.492638 0.000000 16 H 2.164503 1.095283 2.241350 4.325627 2.589488 17 H 3.361064 2.190995 1.112746 4.826390 4.325615 18 C 2.510914 2.890315 2.506903 2.195311 3.418780 19 H 3.450043 3.869586 3.253511 2.514420 4.316019 20 H 2.906724 3.398623 3.284959 2.538608 3.610521 21 C 2.890322 2.510917 1.524493 3.488175 3.953552 22 H 3.869572 3.450057 2.156499 4.163319 4.953367 23 H 3.398666 2.906717 2.190056 4.191248 4.359292 16 17 18 19 20 16 H 0.000000 17 H 2.492589 0.000000 18 C 3.953533 3.488188 0.000000 19 H 4.953375 4.163412 1.124084 0.000000 20 H 4.359218 4.191170 1.119569 1.801859 0.000000 21 C 3.418777 2.195276 1.522483 2.176474 2.182185 22 H 4.316040 2.514483 2.176467 2.281445 2.916196 23 H 3.610493 2.538420 2.182179 2.916186 2.304450 21 22 23 21 C 0.000000 22 H 1.124083 0.000000 23 H 1.119567 1.801858 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): 1.2594333 0.9132211 0.6881994 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5219126429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000209 0.000000 0.000165 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.131018242661 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.000936372 0.000001852 -0.011130896 2 6 0.034239252 -0.008614199 0.037386112 3 1 -0.000201327 0.001971076 0.001136385 4 6 0.034273802 0.008624975 0.037400676 5 1 -0.000202247 -0.001971344 0.001136652 6 6 0.007320268 0.000130636 0.006468835 7 6 0.007313248 -0.000129919 0.006464440 8 8 -0.002376777 -0.002098020 -0.003132044 9 8 -0.002380025 0.002100630 -0.003129829 10 6 -0.040564424 -0.013431408 -0.029009584 11 6 0.000211457 -0.001041664 -0.000897673 12 6 0.000217479 0.001041237 -0.000900188 13 6 -0.040512731 0.013422903 -0.028992615 14 1 -0.001253738 -0.000822664 -0.001045947 15 1 0.001854797 0.000823614 0.003527570 16 1 0.001854636 -0.000823094 0.003526970 17 1 -0.001251465 0.000822048 -0.001045607 18 6 -0.001782857 -0.000101602 -0.007306775 19 1 0.000646796 0.000095558 0.001214375 20 1 0.001394961 0.000441850 -0.002789145 21 6 -0.001779239 0.000097175 -0.007306961 22 1 0.000646894 -0.000096340 0.001213749 23 1 0.001394869 -0.000443302 -0.002788503 ------------------------------------------------------------------- Cartesian Forces: Max 0.040564424 RMS 0.012722084 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 = 0.000008428 at pt 19 Maximum DWI gradient std dev = 0.001560254 at pt 17 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18374 # 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 8 0 -2.006974 0.000221 0.254597 2 6 0 -0.054860 -0.769946 -0.923353 3 1 0 0.034838 -1.243288 -1.925435 4 6 0 -0.054697 0.769798 -0.923523 5 1 0 0.035088 1.242953 -1.925670 6 6 0 -1.340051 1.140488 -0.218831 7 6 0 -1.340354 -1.140255 -0.218699 8 8 0 -1.827002 2.213793 0.100250 9 8 0 -1.827561 -2.213432 0.100421 10 6 0 1.226719 1.295634 0.014091 11 6 0 2.389895 0.672166 -0.673808 12 6 0 2.389577 -0.673082 -0.673617 13 6 0 1.226047 -1.295816 0.014385 14 1 0 1.239280 2.409546 0.000078 15 1 0 3.101822 1.297902 -1.221843 16 1 0 3.101212 -1.299320 -1.221456 17 1 0 1.238243 -2.409753 0.000815 18 6 0 1.028619 0.761360 1.431967 19 1 0 0.042282 1.141769 1.813402 20 1 0 1.817804 1.154193 2.121446 21 6 0 1.028182 -0.761041 1.432137 22 1 0 0.041619 -1.140790 1.813641 23 1 0 1.817127 -1.154166 2.121724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406548 0.000000 3 H 3.235406 1.111875 0.000000 4 C 2.406575 1.539744 2.250413 0.000000 5 H 3.235424 2.250443 2.486241 1.111862 0.000000 6 C 1.403256 2.407867 3.238086 1.511998 2.194267 7 C 1.403238 1.512006 2.194246 2.407902 3.238097 8 O 2.226233 3.618141 4.418286 2.504855 2.917921 9 O 2.226257 2.504842 2.917842 3.618172 4.418269 10 C 3.491806 2.605353 3.410053 1.672618 2.277155 11 C 4.543776 2.849348 3.283569 2.459252 2.727283 12 C 4.543631 2.459070 2.727083 2.849357 3.283664 13 C 3.491396 1.672309 2.276981 2.605137 3.409919 14 H 4.050653 3.554813 4.301334 2.283898 2.553336 15 H 5.473906 3.785463 4.044636 3.214265 3.146943 16 H 5.473674 3.214015 3.146645 3.785469 4.044773 17 H 4.050163 2.283675 2.553285 3.554665 4.301301 18 C 3.343704 3.011039 4.034645 2.592678 3.534510 19 H 2.816461 3.339748 4.434800 2.763788 3.740448 20 H 4.409729 4.059555 5.030321 3.595255 4.423247 21 C 3.343395 2.592565 3.534485 3.010852 4.034489 22 H 2.815894 2.763688 3.740487 3.339415 4.434493 23 H 4.409368 3.595060 4.423120 4.059420 5.030233 6 7 8 9 10 6 C 0.000000 7 C 2.280743 0.000000 8 O 1.221031 3.404143 0.000000 9 O 3.404169 1.221031 4.427225 0.000000 10 C 2.581983 3.546493 3.189929 4.652915 0.000000 11 C 3.786664 4.172140 4.556094 5.168465 1.488252 12 C 4.172050 3.786501 5.168410 4.555883 2.387682 13 C 3.546101 2.581656 4.652509 3.189662 2.591450 14 H 2.882946 4.393571 3.074156 5.548649 1.114071 15 H 4.556430 5.165640 5.184601 6.194890 2.245785 16 H 5.165534 4.556132 6.194850 5.184184 3.431339 17 H 4.393183 2.882530 5.548224 3.073698 3.705429 18 C 2.911953 3.457292 3.469524 4.333608 1.528092 19 H 2.457808 3.353916 2.752879 4.205709 2.159649 20 H 3.930540 4.551345 4.300302 5.358557 2.193247 21 C 3.456883 2.911877 4.333086 3.469607 2.506029 22 H 3.353235 2.457694 4.204840 2.753093 3.252538 23 H 4.550980 3.930326 5.358095 4.300170 3.285151 11 12 13 14 15 11 C 0.000000 12 C 1.345248 0.000000 13 C 2.387698 1.488270 0.000000 14 H 2.190098 3.358518 3.705414 0.000000 15 H 1.094865 2.166246 3.431350 2.489559 0.000000 16 H 2.166252 1.094863 2.245787 4.326040 2.597222 17 H 3.358518 2.190082 1.114086 4.819300 4.326029 18 C 2.509047 2.888480 2.506090 2.193446 3.410096 19 H 3.452249 3.871530 3.252627 2.515593 4.312525 20 H 2.893628 3.387955 3.285183 2.531957 3.584262 21 C 2.888485 2.509051 1.528121 3.485395 3.947511 22 H 3.871512 3.452262 2.159682 4.162726 4.952396 23 H 3.388001 2.893627 2.193243 4.187521 4.340797 16 17 18 19 20 16 H 0.000000 17 H 2.489510 0.000000 18 C 3.947493 3.485411 0.000000 19 H 4.952407 4.162824 1.123861 0.000000 20 H 4.340721 4.187443 1.119158 1.802089 0.000000 21 C 3.410096 2.193413 1.522401 2.176705 2.183294 22 H 4.312547 2.515654 2.176698 2.282559 2.918308 23 H 3.584243 2.531770 2.183288 2.918296 2.308359 21 22 23 21 C 0.000000 22 H 1.123859 0.000000 23 H 1.119157 1.802088 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): 1.2639823 0.9165747 0.6893759 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0079498453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000231 0.000000 0.000175 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.138992031835 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.59D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.000732776 0.000002507 -0.011383851 2 6 0.029572749 -0.006957545 0.034106066 3 1 -0.000092067 0.001868622 0.001157997 4 6 0.029614997 0.006973553 0.034129634 5 1 -0.000092571 -0.001868448 0.001158934 6 6 0.007442255 0.000152430 0.006926169 7 6 0.007433876 -0.000150736 0.006920409 8 8 -0.002406535 -0.002060282 -0.003327424 9 8 -0.002409440 0.002063312 -0.003325193 10 6 -0.035598986 -0.011597722 -0.025948958 11 6 -0.000153236 -0.000766092 -0.000385829 12 6 -0.000145289 0.000765898 -0.000387704 13 6 -0.035535663 0.011582025 -0.025922266 14 1 -0.001247810 -0.000728270 -0.001054564 15 1 0.001714133 0.000781863 0.003499694 16 1 0.001714324 -0.000781086 0.003498973 17 1 -0.001245183 0.000727191 -0.001053998 18 6 -0.001721423 -0.000096747 -0.007659240 19 1 0.000682312 0.000136735 0.001155327 20 1 0.001387604 0.000387454 -0.002801567 21 6 -0.001716506 0.000091621 -0.007656998 22 1 0.000682322 -0.000137627 0.001154532 23 1 0.001387362 -0.000388657 -0.002800143 ------------------------------------------------------------------- Cartesian Forces: Max 0.035598986 RMS 0.011354318 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 = 0.000009800 at pt 19 Maximum DWI gradient std dev = 0.001994010 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44905 # 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 8 0 -2.006790 0.000222 0.250793 2 6 0 -0.042968 -0.772624 -0.909134 3 1 0 0.034515 -1.233934 -1.919715 4 6 0 -0.042785 0.772484 -0.909292 5 1 0 0.034763 1.233602 -1.919944 6 6 0 -1.336774 1.140568 -0.215671 7 6 0 -1.337081 -1.140334 -0.215542 8 8 0 -1.827811 2.213128 0.099119 9 8 0 -1.828371 -2.212766 0.099290 10 6 0 1.212236 1.290991 0.003413 11 6 0 2.389754 0.671859 -0.673840 12 6 0 2.389441 -0.672775 -0.673650 13 6 0 1.211594 -1.291182 0.003721 14 1 0 1.232828 2.406136 -0.005448 15 1 0 3.110754 1.302065 -1.203766 16 1 0 3.110146 -1.303478 -1.203383 17 1 0 1.231806 -2.406350 -0.004707 18 6 0 1.027900 0.761318 1.428517 19 1 0 0.045889 1.142624 1.819310 20 1 0 1.825179 1.156071 2.106922 21 6 0 1.027465 -0.761002 1.428689 22 1 0 0.045226 -1.141649 1.819545 23 1 0 1.824500 -1.156049 2.107210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.408178 0.000000 3 H 3.225085 1.113591 0.000000 4 C 2.408216 1.545107 2.247808 0.000000 5 H 3.225099 2.247826 2.467536 1.113580 0.000000 6 C 1.402462 2.411458 3.228383 1.513606 2.189593 7 C 1.402444 1.513608 2.189576 2.411506 3.228392 8 O 2.225306 3.621733 4.407514 2.505727 2.916379 9 O 2.225332 2.505712 2.916305 3.621777 4.407497 10 C 3.476983 2.582012 3.385365 1.636141 2.255890 11 C 4.542648 2.839019 3.275883 2.445979 2.722924 12 C 4.542507 2.445820 2.722730 2.839018 3.275978 13 C 3.476603 1.635889 2.255748 2.581816 3.385255 14 H 4.043416 3.542431 4.283747 2.261182 2.544699 15 H 5.477207 3.786436 4.050570 3.211227 3.159006 16 H 5.476979 3.210999 3.158714 3.786434 4.050706 17 H 4.042942 2.260995 2.544666 3.542293 4.283725 18 C 3.342999 2.994052 4.022251 2.571350 3.524424 19 H 2.824680 3.334738 4.430402 2.755020 3.740377 20 H 4.411938 4.038123 5.013224 3.568470 4.407636 21 C 3.342695 2.571260 3.524404 2.993855 4.022095 22 H 2.824115 2.754932 3.740414 3.334397 4.430091 23 H 4.411580 3.568303 4.407521 4.037979 5.013139 6 7 8 9 10 6 C 0.000000 7 C 2.280902 0.000000 8 O 1.220899 3.403753 0.000000 9 O 3.403780 1.220899 4.425894 0.000000 10 C 2.562826 3.529631 3.178268 4.640129 0.000000 11 C 3.783731 4.169338 4.556406 5.168304 1.492831 12 C 4.169249 3.783575 5.168252 4.556199 2.387593 13 C 3.529266 2.562533 4.639749 3.178025 2.582172 14 H 2.872057 4.384749 3.068502 5.542217 1.115370 15 H 4.558828 5.169636 5.188157 6.200560 2.249838 16 H 5.169529 4.558539 6.200520 5.187747 3.433611 17 H 4.384374 2.871660 5.541806 3.068058 3.697401 18 C 2.904973 3.451426 3.468449 4.332471 1.531488 19 H 2.460266 3.356356 2.759672 4.210696 2.163298 20 H 3.923344 4.546120 4.300347 5.359858 2.195143 21 C 3.451016 2.904904 4.331952 3.468533 2.505239 22 H 3.355673 2.460153 4.209830 2.759879 3.252381 23 H 4.545754 3.923139 5.359399 4.300217 3.284636 11 12 13 14 15 11 C 0.000000 12 C 1.344634 0.000000 13 C 2.387609 1.492843 0.000000 14 H 2.189279 3.356179 3.697390 0.000000 15 H 1.094450 2.168250 3.433621 2.486271 0.000000 16 H 2.168256 1.094449 2.249833 4.326731 2.605543 17 H 3.356181 2.189266 1.115383 4.812486 4.326722 18 C 2.506502 2.886091 2.505303 2.191729 3.399941 19 H 3.454145 3.873339 3.252482 2.516948 4.307877 20 H 2.878514 3.375596 3.284659 2.525005 3.554528 21 C 2.886095 2.506509 1.531511 3.482769 3.940324 22 H 3.873318 3.454158 2.163329 4.162665 4.950718 23 H 3.375647 2.878522 2.195126 4.183606 4.319644 16 17 18 19 20 16 H 0.000000 17 H 2.486224 0.000000 18 C 3.940308 3.482790 0.000000 19 H 4.950733 4.162770 1.123592 0.000000 20 H 4.319564 4.183528 1.118802 1.802436 0.000000 21 C 3.399947 2.191700 1.522320 2.177124 2.184380 22 H 4.307901 2.517009 2.177116 2.284273 2.920674 23 H 3.554524 2.524823 2.184374 2.920658 2.312120 21 22 23 21 C 0.000000 22 H 1.123590 0.000000 23 H 1.118802 1.802436 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): 1.2687896 0.9200269 0.6905294 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5189469009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000263 0.000000 0.000188 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.145921032444 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 0.000377411 0.000003269 -0.011314151 2 6 0.023036352 -0.004868843 0.028992088 3 1 -0.000050627 0.001696832 0.001082128 4 6 0.023079700 0.004887737 0.029020768 5 1 -0.000050783 -0.001696102 0.001083649 6 6 0.007193456 0.000198017 0.007198134 7 6 0.007183947 -0.000195151 0.007190693 8 8 -0.002420887 -0.001910365 -0.003419759 9 8 -0.002423325 0.001914115 -0.003417536 10 6 -0.028583247 -0.008891480 -0.021413015 11 6 -0.000371269 -0.000504704 0.000172611 12 6 -0.000361012 0.000504612 0.000171654 13 6 -0.028514725 0.008870256 -0.021380468 14 1 -0.001172170 -0.000569946 -0.001020677 15 1 0.001536076 0.000697312 0.003371329 16 1 0.001536756 -0.000696229 0.003370513 17 1 -0.001169200 0.000568470 -0.001019856 18 6 -0.001458849 -0.000065561 -0.007694780 19 1 0.000706706 0.000173747 0.001052790 20 1 0.001335943 0.000299622 -0.002695225 21 6 -0.001452427 0.000059614 -0.007689824 22 1 0.000706614 -0.000174747 0.001051836 23 1 0.001335560 -0.000300475 -0.002692900 ------------------------------------------------------------------- Cartesian Forces: Max 0.029020768 RMS 0.009372829 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 = 0.000010734 at pt 19 Maximum DWI gradient std dev = 0.002864923 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.71430 # 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 8 0 -2.006769 0.000224 0.246136 2 6 0 -0.032153 -0.774732 -0.894658 3 1 0 0.034106 -1.223643 -1.913409 4 6 0 -0.031948 0.774602 -0.894800 5 1 0 0.034354 1.223318 -1.913627 6 6 0 -1.332935 1.140701 -0.211616 7 6 0 -1.333248 -1.140465 -0.211491 8 8 0 -1.828838 2.212392 0.097689 9 8 0 -1.829399 -2.212029 0.097861 10 6 0 1.198506 1.286903 -0.007084 11 6 0 2.389507 0.671612 -0.673537 12 6 0 2.389200 -0.672529 -0.673347 13 6 0 1.197902 -1.287107 -0.006757 14 1 0 1.225532 2.403127 -0.011981 15 1 0 3.120778 1.306621 -1.182434 16 1 0 3.120177 -1.308027 -1.182056 17 1 0 1.224531 -2.403352 -0.011234 18 6 0 1.027224 0.761292 1.424271 19 1 0 0.050497 1.143935 1.825879 20 1 0 1.833967 1.157716 2.089967 21 6 0 1.026794 -0.760980 1.424446 22 1 0 0.049833 -1.142967 1.826107 23 1 0 1.833284 -1.157698 2.090272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.408542 0.000000 3 H 3.213511 1.115242 0.000000 4 C 2.408592 1.549334 2.243861 0.000000 5 H 3.213521 2.243864 2.446961 1.115236 0.000000 6 C 1.401527 2.414014 3.217922 1.514377 2.184753 7 C 1.401508 1.514372 2.184742 2.414079 3.217930 8 O 2.224272 3.624326 4.395613 2.506210 2.914644 9 O 2.224299 2.506194 2.914578 3.624386 4.395596 10 C 3.463156 2.559814 3.360468 1.601408 2.234771 11 C 4.541344 2.829354 3.267597 2.433723 2.718262 12 C 4.541210 2.433594 2.718078 2.829344 3.267695 13 C 3.462815 1.601228 2.234675 2.559647 3.360391 14 H 4.035881 3.529827 4.264784 2.238910 2.535175 15 H 5.480805 3.788908 4.057599 3.210212 3.172948 16 H 5.480586 3.210013 3.172669 3.788898 4.057734 17 H 4.035432 2.238771 2.535172 3.529705 4.264781 18 C 3.342505 2.976421 4.008286 2.549532 3.512951 19 H 2.834784 3.330080 4.425829 2.746870 3.740383 20 H 4.414833 4.015563 4.993735 3.540797 4.389951 21 C 3.342207 2.549471 3.512943 2.976214 4.008130 22 H 2.834220 2.746795 3.740419 3.329729 4.425512 23 H 4.414480 3.540668 4.389858 4.015412 4.993656 6 7 8 9 10 6 C 0.000000 7 C 2.281166 0.000000 8 O 1.220701 3.403360 0.000000 9 O 3.403388 1.220702 4.424421 0.000000 10 C 2.543895 3.513356 3.167383 4.628363 0.000000 11 C 3.780210 4.166055 4.556669 5.168134 1.497073 12 C 4.165968 3.780065 5.168086 4.556468 2.387684 13 C 3.513026 2.543647 4.628019 3.167172 2.574010 14 H 2.859953 4.375409 3.062284 5.535732 1.116562 15 H 4.561313 5.173906 5.192094 6.206795 2.253213 16 H 5.173802 4.561037 6.206758 5.191696 3.436137 17 H 4.375054 2.859583 5.535343 3.061861 3.690349 18 C 2.896624 3.444449 3.467363 4.331316 1.534399 19 H 2.462779 3.359183 2.767696 4.216935 2.167514 20 H 3.914951 4.539779 4.300890 5.361335 2.195022 21 C 3.444040 2.896567 4.330804 3.467450 2.504513 22 H 3.358497 2.462666 4.216073 2.767894 3.253353 23 H 4.539414 3.914759 5.360881 4.300763 3.282975 11 12 13 14 15 11 C 0.000000 12 C 1.344141 0.000000 13 C 2.387697 1.497077 0.000000 14 H 2.188752 3.354279 3.690341 0.000000 15 H 1.094062 2.170578 3.436145 2.482789 0.000000 16 H 2.170585 1.094061 2.253199 4.327980 2.614648 17 H 3.354283 2.188743 1.116571 4.806479 4.327974 18 C 2.502929 2.882849 2.504578 2.190381 3.387516 19 H 3.455595 3.874945 3.253468 2.518731 4.301516 20 H 2.860397 3.360652 3.282984 2.517822 3.519469 21 C 2.882852 2.502940 1.534415 3.480574 3.931357 22 H 3.874918 3.455607 2.167540 4.163607 4.947980 23 H 3.360714 2.860424 2.194992 4.179511 4.294312 16 17 18 19 20 16 H 0.000000 17 H 2.482747 0.000000 18 C 3.931344 3.480599 0.000000 19 H 4.948002 4.163722 1.123255 0.000000 20 H 4.294223 4.179433 1.118542 1.802969 0.000000 21 C 3.387531 2.190357 1.522272 2.177844 2.185369 22 H 4.301546 2.518790 2.177836 2.286902 2.923337 23 H 3.519492 2.517650 2.185364 2.923311 2.315415 21 22 23 21 C 0.000000 22 H 1.123254 0.000000 23 H 1.118542 1.802969 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): 1.2739377 0.9235674 0.6916072 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0553183486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000314 0.000000 0.000209 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.151425221611 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 -0.000251531 0.000004032 -0.010726086 2 6 0.014872388 -0.002486253 0.021957240 3 1 -0.000092205 0.001425132 0.000896082 4 6 0.014906090 0.002503359 0.021983562 5 1 -0.000092234 -0.001423869 0.000897849 6 6 0.006384203 0.000270643 0.007164677 7 6 0.006374486 -0.000266569 0.007155581 8 8 -0.002427974 -0.001582810 -0.003339893 9 8 -0.002429890 0.001587718 -0.003337821 10 6 -0.019650185 -0.005379572 -0.015521520 11 6 -0.000356949 -0.000246984 0.000795353 12 6 -0.000344420 0.000246914 0.000795641 13 6 -0.019588019 0.005356900 -0.015490594 14 1 -0.000999104 -0.000346808 -0.000926455 15 1 0.001306200 0.000543202 0.003089632 16 1 0.001307480 -0.000541814 0.003088810 17 1 -0.000995959 0.000345180 -0.000925443 18 6 -0.000893441 0.000007072 -0.007259935 19 1 0.000712633 0.000200299 0.000888848 20 1 0.001216045 0.000167259 -0.002411957 21 6 -0.000885658 -0.000013924 -0.007252567 22 1 0.000712441 -0.000201394 0.000887813 23 1 0.001215603 -0.000167711 -0.002408817 ------------------------------------------------------------------- Cartesian Forces: Max 0.021983562 RMS 0.006838099 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 = 0.000010611 at pt 19 Maximum DWI gradient std dev = 0.004668880 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97938 # 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 8 0 -2.007282 0.000227 0.239993 2 6 0 -0.023467 -0.775889 -0.880111 3 1 0 0.032628 -1.212059 -1.906650 4 6 0 -0.023241 0.775771 -0.880235 5 1 0 0.032874 1.211748 -1.906853 6 6 0 -1.328361 1.140956 -0.205968 7 6 0 -1.328681 -1.140717 -0.205851 8 8 0 -1.830344 2.211622 0.095752 9 8 0 -1.830906 -2.211255 0.095926 10 6 0 1.186397 1.284045 -0.017143 11 6 0 2.389288 0.671443 -0.672530 12 6 0 2.388992 -0.672360 -0.672339 13 6 0 1.185838 -1.284267 -0.016794 14 1 0 1.217287 2.401151 -0.020130 15 1 0 3.133118 1.311514 -1.155580 16 1 0 3.132531 -1.312905 -1.155209 17 1 0 1.216315 -2.401390 -0.019372 18 6 0 1.026895 0.761331 1.418727 19 1 0 0.056977 1.146029 1.833433 20 1 0 1.845208 1.158613 2.069490 21 6 0 1.026471 -0.761025 1.418909 22 1 0 0.056312 -1.145072 1.833651 23 1 0 1.844521 -1.158598 2.069827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406764 0.000000 3 H 3.199835 1.116769 0.000000 4 C 2.406824 1.551660 2.237883 0.000000 5 H 3.199839 2.237872 2.423807 1.116768 0.000000 6 C 1.400385 2.414853 3.206446 1.513716 2.179676 7 C 1.400367 1.513707 2.179672 2.414931 3.206451 8 O 2.223147 3.625236 4.381994 2.505961 2.912346 9 O 2.223176 2.505944 2.912294 3.625309 4.381980 10 C 3.451651 2.540042 3.336459 1.570507 2.215140 11 C 4.540161 2.821214 3.259522 2.423700 2.714437 12 C 4.540039 2.423602 2.714268 2.821200 3.259628 13 C 3.451359 1.570408 2.215099 2.539912 3.336425 14 H 4.028641 3.517473 4.244722 2.218231 2.525319 15 H 5.485510 3.794360 4.067625 3.213322 3.191532 16 H 5.485306 3.213159 3.191275 3.794348 4.067765 17 H 4.028227 2.218149 2.525360 3.517376 4.244747 18 C 3.342891 2.958202 3.992615 2.527493 3.500063 19 H 2.848347 3.326193 4.421470 2.739985 3.740941 20 H 4.419344 3.991790 4.971441 3.512626 4.370204 21 C 3.342604 2.527466 3.500072 2.957989 3.992463 22 H 2.847784 2.739921 3.740976 3.325830 4.421145 23 H 4.418999 3.512546 4.370147 3.991638 4.971376 6 7 8 9 10 6 C 0.000000 7 C 2.281673 0.000000 8 O 1.220388 3.403058 0.000000 9 O 3.403088 1.220390 4.422877 0.000000 10 C 2.525894 3.498671 3.158144 4.618877 0.000000 11 C 3.776114 4.162332 4.557159 5.168221 1.500586 12 C 4.162251 3.775985 5.168183 4.556969 2.388103 13 C 3.498384 2.525699 4.618577 3.157967 2.568312 14 H 2.846568 4.365921 3.055716 5.529849 1.117537 15 H 4.564609 5.179100 5.197305 6.214314 2.255331 16 H 5.179001 4.564356 6.214284 5.196929 3.439009 17 H 4.365594 2.846239 5.529491 3.055323 3.685558 18 C 2.886343 3.435953 3.466615 4.330484 1.536358 19 H 2.465430 3.362727 2.777950 4.225445 2.172389 20 H 3.905069 4.531850 4.302808 5.363280 2.191758 21 C 3.435548 2.886304 4.329984 3.466707 2.504024 22 H 3.362037 2.465318 4.224590 2.778134 3.256247 23 H 4.531486 3.904899 5.362833 4.302689 3.279493 11 12 13 14 15 11 C 0.000000 12 C 1.343803 0.000000 13 C 2.388113 1.500583 0.000000 14 H 2.188859 3.353318 3.685553 0.000000 15 H 1.093761 2.173247 3.439013 2.479308 0.000000 16 H 2.173253 1.093760 2.255309 4.330217 2.624420 17 H 3.353325 2.188854 1.117542 4.802541 4.330215 18 C 2.497509 2.878079 2.504088 2.189879 3.371341 19 H 3.456119 3.876045 3.256379 2.521378 4.292346 20 H 2.837610 3.341525 3.279483 2.510916 3.476085 21 C 2.878081 2.497528 1.536368 3.479454 3.919359 22 H 3.876009 3.456131 2.172407 4.166541 4.943385 23 H 3.341608 2.837666 2.191722 4.175303 4.262064 16 17 18 19 20 16 H 0.000000 17 H 2.479275 0.000000 18 C 3.919350 3.479485 0.000000 19 H 4.943417 4.166670 1.122815 0.000000 20 H 4.261958 4.175221 1.118464 1.803788 0.000000 21 C 3.371371 2.189862 1.522355 2.179128 2.185999 22 H 4.292386 2.521436 2.179120 2.291101 2.926215 23 H 3.476153 2.510763 2.185994 2.926174 2.317210 21 22 23 21 C 0.000000 22 H 1.122814 0.000000 23 H 1.118465 1.803788 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): 1.2794932 0.9270607 0.6924370 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6011923641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000407 0.000000 0.000245 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.155231146137 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 -0.001342956 0.000004484 -0.009254580 2 6 0.006274158 -0.000324887 0.013434148 3 1 -0.000222832 0.001013149 0.000607052 4 6 0.006287396 0.000334247 0.013449070 5 1 -0.000223158 -0.001011738 0.000608420 6 6 0.004710138 0.000358603 0.006563124 7 6 0.004702312 -0.000353667 0.006553293 8 8 -0.002434968 -0.000981144 -0.002951755 9 8 -0.002436488 0.000987699 -0.002950226 10 6 -0.009818389 -0.001554908 -0.009006432 11 6 0.000042950 0.000008626 0.001472689 12 6 0.000056652 -0.000008552 0.001474491 13 6 -0.009776309 0.001536831 -0.008986146 14 1 -0.000694346 -0.000089153 -0.000746436 15 1 0.000992697 0.000279237 0.002565820 16 1 0.000994545 -0.000277687 0.002565219 17 1 -0.000691483 0.000087811 -0.000745478 18 6 0.000115427 0.000130396 -0.006099278 19 1 0.000684226 0.000199752 0.000636419 20 1 0.000986540 -0.000010294 -0.001868651 21 6 0.000123639 -0.000138034 -0.006091012 22 1 0.000683976 -0.000200918 0.000635508 23 1 0.000986275 0.000010147 -0.001865259 ------------------------------------------------------------------- Cartesian Forces: Max 0.013449070 RMS 0.004096765 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 = 0.000008365 at pt 33 Maximum DWI gradient std dev = 0.008731561 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24374 # 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 8 0 -2.009761 0.000231 0.231495 2 6 0 -0.019122 -0.775655 -0.866834 3 1 0 0.027348 -1.200049 -1.900109 4 6 0 -0.018890 0.775544 -0.866946 5 1 0 0.027584 1.199755 -1.900298 6 6 0 -1.323516 1.141467 -0.197634 7 6 0 -1.323844 -1.141220 -0.197530 8 8 0 -1.833041 2.211131 0.093041 9 8 0 -1.833605 -2.210755 0.093215 10 6 0 1.178217 1.283917 -0.026134 11 6 0 2.389823 0.671404 -0.669743 12 6 0 2.389546 -0.672320 -0.669549 13 6 0 1.177702 -1.284159 -0.025765 14 1 0 1.209195 2.401584 -0.030511 15 1 0 3.149820 1.315597 -1.120891 16 1 0 3.149264 -1.316964 -1.120523 17 1 0 1.208265 -2.401841 -0.029741 18 6 0 1.028173 0.761572 1.411298 19 1 0 0.067000 1.149336 1.841660 20 1 0 1.860276 1.157340 2.045668 21 6 0 1.027761 -0.761277 1.411491 22 1 0 0.066334 -1.148398 1.841866 23 1 0 1.859584 -1.157326 2.046052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.402284 0.000000 3 H 3.183430 1.118002 0.000000 4 C 2.402343 1.551199 2.229918 0.000000 5 H 3.183421 2.229905 2.399805 1.118004 0.000000 6 C 1.399108 2.413427 3.194676 1.511267 2.174381 7 C 1.399091 1.511259 2.174387 2.413505 3.194674 8 O 2.222269 3.623887 4.366904 2.504722 2.908299 9 O 2.222299 2.504707 2.908267 3.623960 4.366887 10 C 3.446364 2.526309 3.317585 1.548700 2.200802 11 C 4.540819 2.817062 3.255369 2.419014 2.715436 12 C 4.540717 2.418942 2.715282 2.817062 3.255500 13 C 3.446122 1.548664 2.200808 2.526221 3.317601 14 H 4.024527 3.507570 4.226573 2.202685 2.517281 15 H 5.493670 3.805269 4.084787 3.224417 3.220133 16 H 5.493495 3.224289 3.219904 3.805271 4.084950 17 H 4.024163 2.202653 2.517369 3.507505 4.226640 18 C 3.346733 2.941051 3.976811 2.507375 3.487098 19 H 2.868102 3.323996 4.418373 2.735625 3.742506 20 H 4.428014 3.968787 4.948339 3.487169 4.351001 21 C 3.346464 2.507376 3.487125 2.940845 3.976676 22 H 2.867545 2.735561 3.742535 3.323624 4.418044 23 H 4.427685 3.487136 4.350989 3.968653 4.948307 6 7 8 9 10 6 C 0.000000 7 C 2.282687 0.000000 8 O 1.219955 3.403230 0.000000 9 O 3.403260 1.219957 4.421886 0.000000 10 C 2.511647 3.488692 3.153031 4.614981 0.000000 11 C 3.772629 4.159316 4.559076 5.169748 1.502463 12 C 4.159249 3.772523 5.169727 4.558903 2.389177 13 C 3.488451 2.511506 4.614731 3.152888 2.568076 14 H 2.833805 4.358399 3.050695 5.526989 1.118104 15 H 4.570936 5.186734 5.206200 6.224447 2.255375 16 H 5.186652 4.570721 6.224432 5.205862 3.441990 17 H 4.358111 2.833530 5.526674 3.050345 3.685882 18 C 2.874617 3.426504 3.467790 4.331495 1.536739 19 H 2.468262 3.367401 2.791995 4.237873 2.177515 20 H 3.894764 4.522602 4.308575 5.366646 2.184854 21 C 3.426108 2.874603 4.331017 3.467888 2.504441 22 H 3.366707 2.468153 4.237033 2.792158 3.262187 23 H 4.522245 3.894629 5.366213 4.308472 3.273818 11 12 13 14 15 11 C 0.000000 12 C 1.343725 0.000000 13 C 2.389178 1.502455 0.000000 14 H 2.189982 3.354174 3.685880 0.000000 15 H 1.093670 2.175670 3.441988 2.476756 0.000000 16 H 2.175675 1.093670 2.255355 4.333542 2.632561 17 H 3.354179 2.189982 1.118107 4.803425 4.333542 18 C 2.488564 2.870419 2.504500 2.191168 3.349673 19 H 3.454138 3.875413 3.262335 2.525423 4.278800 20 H 2.808916 3.316653 3.273783 2.506505 3.422727 21 C 2.870422 2.488594 1.536747 3.480801 3.902499 22 H 3.875366 3.454152 2.177525 4.173044 4.935290 23 H 3.316768 2.809017 2.184828 4.171445 4.220140 16 17 18 19 20 16 H 0.000000 17 H 2.476740 0.000000 18 C 3.902493 3.480834 0.000000 19 H 4.935333 4.173186 1.122242 0.000000 20 H 4.220003 4.171355 1.118683 1.804861 0.000000 21 C 3.349725 2.191159 1.522850 2.181410 2.185487 22 H 4.278857 2.525478 2.181401 2.297733 2.928513 23 H 3.422858 2.506382 2.185481 2.928450 2.314666 21 22 23 21 C 0.000000 22 H 1.122242 0.000000 23 H 1.118684 1.804860 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): 1.2850925 0.9296792 0.6924003 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0498309427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000568 0.000000 0.000299 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.157415156490 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 -0.002880406 0.000003915 -0.006494650 2 6 0.000436878 0.000514099 0.005558736 3 1 -0.000363016 0.000478139 0.000299704 4 6 0.000432359 -0.000514190 0.005560197 5 1 -0.000363941 -0.000477493 0.000300073 6 6 0.002002379 0.000388117 0.004906199 7 6 0.001999446 -0.000383366 0.004898490 8 8 -0.002397261 -0.000153850 -0.002066490 9 8 -0.002399026 0.000161786 -0.002066172 10 6 -0.002226427 0.001001462 -0.003928181 11 6 0.000961972 0.000206459 0.001985328 12 6 0.000973749 -0.000205717 0.001988566 13 6 -0.002207905 -0.001010947 -0.003920699 14 1 -0.000283543 0.000084430 -0.000476610 15 1 0.000564331 -0.000077834 0.001727513 16 1 0.000566248 0.000079202 0.001727525 17 1 -0.000281627 -0.000085157 -0.000476109 18 6 0.001515370 0.000242875 -0.004002356 19 1 0.000586355 0.000135726 0.000298687 20 1 0.000627773 -0.000152712 -0.001062005 21 6 0.001522061 -0.000250602 -0.003996350 22 1 0.000586199 -0.000136902 0.000298236 23 1 0.000628033 0.000152559 -0.001059634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494650 RMS 0.002053759 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 = 0.000003447 at pt 33 Maximum DWI gradient std dev = 0.016804275 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50549 # 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 8 0 -2.017172 0.000238 0.221544 2 6 0 -0.019982 -0.774896 -0.857688 3 1 0 0.015937 -1.192318 -1.894976 4 6 0 -0.019764 0.774779 -0.857803 5 1 0 0.016142 1.192026 -1.895165 6 6 0 -1.321575 1.142149 -0.187884 7 6 0 -1.321904 -1.141892 -0.187793 8 8 0 -1.837993 2.211589 0.090072 9 8 0 -1.838562 -2.211197 0.090246 10 6 0 1.176279 1.286803 -0.033531 11 6 0 2.393291 0.671482 -0.663974 12 6 0 2.393040 -0.672393 -0.663770 13 6 0 1.175800 -1.287062 -0.033149 14 1 0 1.205405 2.404591 -0.041650 15 1 0 3.170102 1.316136 -1.084691 16 1 0 3.169596 -1.317472 -1.084309 17 1 0 1.204520 -2.404864 -0.040873 18 6 0 1.033987 0.762096 1.403302 19 1 0 0.081039 1.152660 1.847639 20 1 0 1.877864 1.153744 2.025051 21 6 0 1.033590 -0.761822 1.403506 22 1 0 0.080380 -1.151756 1.847836 23 1 0 1.877180 -1.153735 2.025478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.398821 0.000000 3 H 3.167867 1.118704 0.000000 4 C 2.398863 1.549675 2.224067 0.000000 5 H 3.167836 2.224060 2.384344 1.118707 0.000000 6 C 1.398374 2.412021 3.186353 1.509458 2.169512 7 C 1.398362 1.509453 2.169525 2.412077 3.186324 8 O 2.222491 3.622500 4.354775 2.503767 2.901464 9 O 2.222518 2.503752 2.901446 3.622551 4.354734 10 C 3.452311 2.522078 3.310198 1.540166 2.195583 11 C 4.548285 2.820180 3.262043 2.423030 2.727203 12 C 4.548207 2.422971 2.727051 2.820209 3.262214 13 C 3.452113 1.540154 2.195600 2.522027 3.310256 14 H 4.029292 3.503801 4.217512 2.196230 2.513996 15 H 5.508689 3.821070 4.110676 3.243422 3.258793 16 H 5.508555 3.243324 3.258590 3.821104 4.110881 17 H 4.028980 2.196222 2.514100 3.503766 4.217613 18 C 3.359547 2.930063 3.966711 2.494623 3.478611 19 H 2.893917 3.323322 4.417050 2.733563 3.743574 20 H 4.444606 3.953689 4.933294 3.472096 4.339997 21 C 3.359304 2.494631 3.478639 2.929883 3.966605 22 H 2.893379 2.733488 3.743587 3.322958 4.416729 23 H 4.444301 3.472087 4.340009 3.953589 4.933305 6 7 8 9 10 6 C 0.000000 7 C 2.284042 0.000000 8 O 1.219692 3.404320 0.000000 9 O 3.404345 1.219694 4.422786 0.000000 10 C 2.506796 3.487590 3.155368 4.619588 0.000000 11 C 3.774708 4.161460 4.565554 5.175641 1.502397 12 C 4.161418 3.774625 5.175643 4.565404 2.390849 13 C 3.487391 2.506695 4.619383 3.155254 2.573866 14 H 2.828563 4.357315 3.052355 5.530699 1.118196 15 H 4.583633 5.198504 5.221391 6.237729 2.254135 16 H 5.198455 4.583464 6.237740 5.221107 3.443791 17 H 4.357072 2.828340 5.530432 3.052056 3.691783 18 C 2.867923 3.421546 3.474748 4.337756 1.536247 19 H 2.472001 3.372863 2.809459 4.253097 2.180905 20 H 3.890196 4.517205 4.320970 5.373837 2.178919 21 C 3.421174 2.867933 4.337312 3.474852 2.506452 22 H 3.372185 2.471899 4.252291 2.809605 3.269114 23 H 4.516867 3.890096 5.373427 4.320890 3.269099 11 12 13 14 15 11 C 0.000000 12 C 1.343875 0.000000 13 C 2.390841 1.502390 0.000000 14 H 2.191353 3.356388 3.691781 0.000000 15 H 1.093626 2.176063 3.443780 2.476429 0.000000 16 H 2.176067 1.093626 2.254126 4.335774 2.633609 17 H 3.356387 2.191355 1.118197 4.809455 4.335771 18 C 2.475793 2.859645 2.506502 2.194324 3.325666 19 H 3.447643 3.870832 3.269267 2.530008 4.262346 20 H 2.780125 3.290887 3.269039 2.507603 3.371460 21 C 2.859655 2.475830 1.536255 3.484848 3.882489 22 H 3.870781 3.447659 2.180908 4.181320 4.923067 23 H 3.291039 2.780262 2.178911 4.169650 4.176728 16 17 18 19 20 16 H 0.000000 17 H 2.476429 0.000000 18 C 3.882478 3.484876 0.000000 19 H 4.923114 4.181466 1.121643 0.000000 20 H 4.176553 4.169547 1.118968 1.805562 0.000000 21 C 3.325732 2.194319 1.523919 2.183998 2.183692 22 H 4.262416 2.530058 2.183989 2.304415 2.928768 23 H 3.371635 2.507509 2.183686 2.928686 2.307478 21 22 23 21 C 0.000000 22 H 1.121644 0.000000 23 H 1.118968 1.805561 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): 1.2893524 0.9291718 0.6903864 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1358359300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000732 0.000000 0.000309 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158544914740 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 -0.003502368 0.000002373 -0.003566091 2 6 -0.000642460 0.000138324 0.001863650 3 1 -0.000291451 0.000117201 0.000140260 4 6 -0.000647444 -0.000140891 0.001861350 5 1 -0.000292232 -0.000117466 0.000140143 6 6 -0.000304251 0.000215309 0.002400830 7 6 -0.000303429 -0.000212152 0.002398378 8 8 -0.002132436 0.000171725 -0.000966813 9 8 -0.002135256 -0.000165031 -0.000967643 10 6 0.000214927 0.000849320 -0.001790203 11 6 0.001669230 0.000196488 0.001679932 12 6 0.001676364 -0.000194827 0.001683506 13 6 0.000223293 -0.000853415 -0.001787427 14 1 -0.000019698 0.000059160 -0.000237372 15 1 0.000214710 -0.000206360 0.000866226 16 1 0.000215780 0.000207449 0.000866908 17 1 -0.000018689 -0.000059495 -0.000237337 18 6 0.002295717 0.000185891 -0.001828167 19 1 0.000401577 0.000031709 0.000069638 20 1 0.000337777 -0.000094937 -0.000417340 21 6 0.002300253 -0.000192397 -0.001825519 22 1 0.000401775 -0.000032715 0.000069650 23 1 0.000338314 0.000094736 -0.000416560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566091 RMS 0.001174414 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 = 0.000000164 at pt 76 Maximum DWI gradient std dev = 0.026112073 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76542 # 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 8 0 -2.029093 0.000244 0.211686 2 6 0 -0.022511 -0.774594 -0.851134 3 1 0 0.004534 -1.189289 -1.890243 4 6 0 -0.022308 0.774467 -0.851259 5 1 0 0.004712 1.188978 -1.890444 6 6 0 -1.324577 1.142482 -0.181296 7 6 0 -1.324902 -1.142215 -0.181206 8 8 0 -1.845268 2.212086 0.087982 9 8 0 -1.845848 -2.211675 0.088153 10 6 0 1.178123 1.288883 -0.039217 11 6 0 2.400123 0.671534 -0.657639 12 6 0 2.399897 -0.672434 -0.657420 13 6 0 1.177674 -1.289155 -0.038826 14 1 0 1.206325 2.406618 -0.050768 15 1 0 3.188509 1.315160 -1.057359 16 1 0 3.188056 -1.316462 -1.056941 17 1 0 1.205485 -2.406905 -0.049995 18 6 0 1.044926 0.762570 1.397771 19 1 0 0.097082 1.153891 1.851246 20 1 0 1.895903 1.151854 2.011407 21 6 0 1.044548 -0.762323 1.397984 22 1 0 0.096446 -1.153036 1.851448 23 1 0 1.895245 -1.151852 2.011853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.399236 0.000000 3 H 3.157329 1.119129 0.000000 4 C 2.399262 1.549061 2.221833 0.000000 5 H 3.157277 2.221828 2.378266 1.119131 0.000000 6 C 1.398386 2.412310 3.181853 1.510030 2.165724 7 C 1.398378 1.510023 2.165738 2.412341 3.181795 8 O 2.222913 3.622795 4.347929 2.504417 2.895401 9 O 2.222932 2.504400 2.895382 3.622822 4.347856 10 C 3.465513 2.521640 3.308314 1.537879 2.194064 11 C 4.563366 2.828052 3.274266 2.432336 2.743274 12 C 4.563309 2.432287 2.743129 2.828104 3.274464 13 C 3.465352 1.537876 2.194078 2.521615 3.308395 14 H 4.040724 3.502961 4.214085 2.194138 2.512156 15 H 5.528367 3.836698 4.135657 3.262541 3.293405 16 H 5.528270 3.262471 3.293232 3.836760 4.135896 17 H 4.040463 2.194137 2.512247 3.502946 4.214200 18 C 3.381941 2.925725 3.962726 2.489430 3.475086 19 H 2.922273 3.322080 4.415631 2.731620 3.742995 20 H 4.468869 3.947867 4.927585 3.466527 4.336176 21 C 3.381727 2.489437 3.475106 2.925577 3.962650 22 H 2.921778 2.731541 3.742995 3.321746 4.415337 23 H 4.468596 3.466526 4.336189 3.947800 4.927628 6 7 8 9 10 6 C 0.000000 7 C 2.284696 0.000000 8 O 1.219706 3.405081 0.000000 9 O 3.405098 1.219707 4.423761 0.000000 10 C 2.511002 3.492210 3.163760 4.627584 0.000000 11 C 3.784454 4.170430 4.577401 5.186268 1.502282 12 C 4.170410 3.784389 5.186281 4.577280 2.392001 13 C 3.492051 2.510927 4.627413 3.163677 2.578039 14 H 2.832057 4.361002 3.060933 5.537481 1.118151 15 H 4.600571 5.213177 5.239770 6.252640 2.253653 16 H 5.213158 4.600441 6.252668 5.239545 3.444331 17 H 4.360803 2.831875 5.537257 3.060692 3.695905 18 C 2.872686 3.425997 3.488533 4.349460 1.536125 19 H 2.480417 3.380089 2.828710 4.267378 2.181908 20 H 3.896091 4.521492 4.338204 5.386366 2.176934 21 C 3.425662 2.872708 4.349052 3.488649 2.508154 22 H 3.379461 2.480329 4.266628 2.828857 3.272248 23 H 4.521186 3.896017 5.385981 4.338159 3.267773 11 12 13 14 15 11 C 0.000000 12 C 1.343968 0.000000 13 C 2.391990 1.502276 0.000000 14 H 2.191795 3.357559 3.695904 0.000000 15 H 1.093427 2.175406 3.444318 2.476602 0.000000 16 H 2.175410 1.093427 2.253650 4.336008 2.631623 17 H 3.357555 2.191797 1.118151 4.813523 4.336004 18 C 2.463647 2.849385 2.508188 2.197091 3.305747 19 H 3.439648 3.864173 3.272389 2.533260 4.247695 20 H 2.758398 3.271801 3.267696 2.510482 3.333890 21 C 2.849407 2.463684 1.536131 3.488158 3.865386 22 H 3.864130 3.439664 2.181907 4.185857 4.910601 23 H 3.271976 2.758539 2.176934 4.170339 4.144725 16 17 18 19 20 16 H 0.000000 17 H 2.476609 0.000000 18 C 3.865358 3.488177 0.000000 19 H 4.910633 4.185994 1.121241 0.000000 20 H 4.144515 4.170230 1.119041 1.805938 0.000000 21 C 3.305806 2.197088 1.524893 2.185181 2.182926 22 H 4.247763 2.533306 2.185174 2.306928 2.928506 23 H 3.334060 2.510407 2.182923 2.928419 2.303706 21 22 23 21 C 0.000000 22 H 1.121242 0.000000 23 H 1.119041 1.805937 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): 1.2924526 0.9250255 0.6868027 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8763501327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000837 -0.000001 0.000265 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159169945231 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.23D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 -0.002566367 0.000001292 -0.002187392 2 6 -0.000389344 0.000031125 0.000991137 3 1 -0.000120352 0.000034424 0.000086179 4 6 -0.000391370 -0.000032950 0.000989175 5 1 -0.000120573 -0.000034770 0.000086028 6 6 -0.000800123 0.000029123 0.000715003 7 6 -0.000799470 -0.000027847 0.000715916 8 8 -0.001682870 -0.000062019 -0.000352945 9 8 -0.001686194 0.000065862 -0.000353659 10 6 0.000460263 0.000157425 -0.000678717 11 6 0.001253809 0.000089227 0.000739535 12 6 0.001257413 -0.000087246 0.000741690 13 6 0.000464664 -0.000159215 -0.000677850 14 1 0.000029571 0.000004767 -0.000097483 15 1 0.000085239 -0.000096360 0.000349906 16 1 0.000085583 0.000097184 0.000350537 17 1 0.000030149 -0.000004894 -0.000097611 18 6 0.001977547 0.000073783 -0.000542491 19 1 0.000247943 -0.000002602 0.000042345 20 1 0.000217327 -0.000018386 -0.000160284 21 6 0.001980976 -0.000078145 -0.000541319 22 1 0.000248382 0.000001890 0.000042491 23 1 0.000217797 0.000018332 -0.000160190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566367 RMS 0.000728242 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 = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023538293 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26190 NET REACTION COORDINATE UP TO THIS POINT = 5.02733 # 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 8 0 -2.042252 0.000250 0.199814 2 6 0 -0.024339 -0.774467 -0.844000 3 1 0 -0.001727 -1.187289 -1.884408 4 6 0 -0.024146 0.774326 -0.844138 5 1 0 -0.001556 1.186950 -1.884628 6 6 0 -1.329746 1.142577 -0.178565 7 6 0 -1.330067 -1.142303 -0.178466 8 8 0 -1.854474 2.211373 0.086423 9 8 0 -1.855075 -2.210945 0.086592 10 6 0 1.181497 1.289258 -0.041644 11 6 0 2.406608 0.671553 -0.654569 12 6 0 2.406401 -0.672435 -0.654340 13 6 0 1.181075 -1.289540 -0.041250 14 1 0 1.209262 2.406959 -0.055604 15 1 0 3.200755 1.315059 -1.042473 16 1 0 3.200344 -1.316323 -1.042026 17 1 0 1.208468 -2.407255 -0.054843 18 6 0 1.059158 0.762810 1.396184 19 1 0 0.115098 1.154110 1.856957 20 1 0 1.915664 1.151578 2.002466 21 6 0 1.058806 -0.762591 1.396403 22 1 0 0.114504 -1.153314 1.857174 23 1 0 1.915052 -1.151578 2.002911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.400355 0.000000 3 H 3.149281 1.119546 0.000000 4 C 2.400371 1.548793 2.220495 0.000000 5 H 3.149221 2.220491 2.374239 1.119548 0.000000 6 C 1.398480 2.412871 3.178334 1.511021 2.162569 7 C 1.398474 1.511015 2.162580 2.412886 3.178263 8 O 2.221977 3.623578 4.343702 2.506221 2.892713 9 O 2.221990 2.506205 2.892682 3.623590 4.343608 10 C 3.480287 2.521265 3.305917 1.537117 2.192412 11 C 4.579626 2.834848 3.281445 2.440301 2.752805 12 C 4.579585 2.440262 2.752676 2.834908 3.281643 13 C 3.480159 1.537117 2.192421 2.521256 3.306003 14 H 4.053373 3.502116 4.210658 2.192846 2.509947 15 H 5.546271 3.847953 4.150481 3.275930 3.313673 16 H 5.546201 3.275882 3.313536 3.848027 4.150725 17 H 4.053161 2.192847 2.510020 3.502111 4.210769 18 C 3.410505 2.924998 3.961143 2.488519 3.474009 19 H 2.954940 3.321749 4.415156 2.731216 3.743547 20 H 4.498912 3.946597 4.924884 3.465305 4.334338 21 C 3.410325 2.488524 3.474021 2.924881 3.961091 22 H 2.954514 2.731143 3.743541 3.321462 4.414905 23 H 4.498680 3.465307 4.334348 3.946554 4.924942 6 7 8 9 10 6 C 0.000000 7 C 2.284880 0.000000 8 O 1.219788 3.404748 0.000000 9 O 3.404759 1.219788 4.422317 0.000000 10 C 2.519246 3.498452 3.175502 4.635583 0.000000 11 C 3.795890 4.180849 4.590962 5.198082 1.502709 12 C 4.180840 3.795844 5.198089 4.590879 2.392494 13 C 3.498323 2.519195 4.635433 3.175458 2.578798 14 H 2.839075 4.365840 3.073256 5.543954 1.118133 15 H 4.615357 5.226231 5.256721 6.266490 2.253825 16 H 5.226229 4.615263 6.266515 5.256557 3.444643 17 H 4.365678 2.838934 5.543761 3.073083 3.696635 18 C 2.886333 3.437641 3.507571 4.364746 1.536055 19 H 2.496208 3.391896 2.851632 4.282448 2.181778 20 H 3.910200 4.533556 4.359853 5.403296 2.176314 21 C 3.437349 2.886366 4.364368 3.507711 2.508609 22 H 3.391343 2.496144 4.281769 2.851804 3.272635 23 H 4.533288 3.910152 5.402933 4.359862 3.267413 11 12 13 14 15 11 C 0.000000 12 C 1.343989 0.000000 13 C 2.392484 1.502705 0.000000 14 H 2.191810 3.357722 3.696635 0.000000 15 H 1.093269 2.175265 3.444632 2.476328 0.000000 16 H 2.175268 1.093269 2.253823 4.335927 2.631382 17 H 3.357718 2.191812 1.118133 4.814215 4.335924 18 C 2.455512 2.842471 2.508630 2.198510 3.292182 19 H 3.433896 3.859138 3.272754 2.534702 4.237201 20 H 2.744319 3.259826 3.267332 2.512098 3.309054 21 C 2.842504 2.455543 1.536057 3.489558 3.853919 22 H 3.859110 3.433909 2.181775 4.187214 4.901607 23 H 3.260005 2.744445 2.176316 4.171188 4.124523 16 17 18 19 20 16 H 0.000000 17 H 2.476335 0.000000 18 C 3.853874 3.489569 0.000000 19 H 4.901621 4.187333 1.121015 0.000000 20 H 4.124303 4.171084 1.119071 1.806438 0.000000 21 C 3.292225 2.198507 1.525402 2.185506 2.183017 22 H 4.237256 2.534745 2.185501 2.307424 2.928790 23 H 3.309193 2.512038 2.183015 2.928709 2.303156 21 22 23 21 C 0.000000 22 H 1.121017 0.000000 23 H 1.119071 1.806437 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): 1.2949705 0.9190761 0.6829557 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4880776397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000929 -0.000001 0.000271 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159530617558 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 8 -0.001409830 0.000000626 -0.001635535 2 6 -0.000106067 0.000004872 0.000699799 3 1 -0.000025005 0.000015195 0.000055080 4 6 -0.000106571 -0.000006152 0.000698579 5 1 -0.000024992 -0.000015435 0.000054948 6 6 -0.000521253 -0.000009107 0.000140740 7 6 -0.000521374 0.000009315 0.000142054 8 8 -0.001121026 -0.000166914 -0.000208968 9 8 -0.001123802 0.000168853 -0.000208820 10 6 0.000335871 0.000000655 -0.000010060 11 6 0.000467249 0.000025869 0.000033225 12 6 0.000468735 -0.000024124 0.000033551 13 6 0.000338081 -0.000001304 -0.000010172 14 1 0.000025967 -0.000004119 -0.000014353 15 1 0.000018616 -0.000025860 0.000071611 16 1 0.000018729 0.000026308 0.000071797 17 1 0.000026301 0.000004089 -0.000014489 18 6 0.001335747 0.000025008 0.000060073 19 1 0.000161069 -0.000004813 0.000053678 20 1 0.000131674 -0.000006043 -0.000063403 21 6 0.001338334 -0.000027391 0.000060406 22 1 0.000161530 0.000004366 0.000053800 23 1 0.000132016 0.000006104 -0.000063542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635535 RMS 0.000438797 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016563041 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26174 NET REACTION COORDINATE UP TO THIS POINT = 5.28906 # 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 8 0 -2.054459 0.000256 0.185400 2 6 0 -0.024678 -0.774544 -0.835457 3 1 0 -0.002730 -1.185428 -1.877130 4 6 0 -0.024488 0.774389 -0.835608 5 1 0 -0.002551 1.185059 -1.877366 6 6 0 -1.334506 1.142757 -0.177985 7 6 0 -1.334828 -1.142481 -0.177870 8 8 0 -1.863700 2.210119 0.084188 9 8 0 -1.864327 -2.209677 0.084363 10 6 0 1.185221 1.289245 -0.039961 11 6 0 2.409384 0.671573 -0.656211 12 6 0 2.409189 -0.672433 -0.655984 13 6 0 1.184822 -1.289532 -0.039573 14 1 0 1.212881 2.406937 -0.054822 15 1 0 3.203856 1.315244 -1.042926 16 1 0 3.203472 -1.316468 -1.042480 17 1 0 1.212130 -2.407237 -0.054081 18 6 0 1.074405 0.762866 1.398584 19 1 0 0.133858 1.154084 1.866241 20 1 0 1.935975 1.151614 1.997721 21 6 0 1.074084 -0.762672 1.398804 22 1 0 0.133321 -1.153353 1.866477 23 1 0 1.935425 -1.151608 1.998147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.400516 0.000000 3 H 3.141571 1.119995 0.000000 4 C 2.400525 1.548933 2.219487 0.000000 5 H 3.141511 2.219484 2.370486 1.119996 0.000000 6 C 1.398460 2.413289 3.175085 1.511393 2.159581 7 C 1.398457 1.511388 2.159587 2.413297 3.175011 8 O 2.220389 3.624357 4.340473 2.507996 2.891768 9 O 2.220397 2.507984 2.891727 3.624363 4.340372 10 C 3.493968 2.521090 3.303093 1.536726 2.190369 11 C 4.591826 2.836907 3.279846 2.442639 2.751784 12 C 4.591796 2.442610 2.751675 2.836960 3.280021 13 C 3.493867 1.536728 2.190373 2.521085 3.303171 14 H 4.065135 3.501823 4.207564 2.192241 2.508371 15 H 5.557684 3.851453 4.151078 3.279895 3.315763 16 H 5.557633 3.279861 3.315651 3.851520 4.151295 17 H 4.064970 2.192242 2.508428 3.501821 4.207660 18 C 3.441392 2.926184 3.960603 2.489842 3.474181 19 H 2.990865 3.323238 4.416424 2.732989 3.746220 20 H 4.531412 3.947295 4.922886 3.466044 4.333047 21 C 3.441248 2.489847 3.474190 2.926092 3.960567 22 H 2.990521 2.732930 3.746216 3.323004 4.416220 23 H 4.531227 3.466048 4.333054 3.947263 4.922943 6 7 8 9 10 6 C 0.000000 7 C 2.285239 0.000000 8 O 1.219853 3.404160 0.000000 9 O 3.404167 1.219853 4.419796 0.000000 10 C 2.527753 3.504706 3.187373 4.643023 0.000000 11 C 3.803607 4.187927 4.601583 5.207174 1.503282 12 C 4.187917 3.803578 5.207162 4.601540 2.392856 13 C 3.504597 2.527724 4.642883 3.187371 2.578777 14 H 2.846488 4.370850 3.086002 5.549928 1.118132 15 H 4.623267 5.233392 5.267952 6.275534 2.254218 16 H 5.233391 4.623202 6.275542 5.267844 3.445014 17 H 4.370717 2.846389 5.549759 3.085901 3.696607 18 C 2.903918 3.452530 3.529113 4.381705 1.535828 19 H 2.516959 3.407292 2.877701 4.299154 2.181110 20 H 3.928081 4.549090 4.384013 5.422316 2.175942 21 C 3.452279 2.903966 4.381356 3.529283 2.508538 22 H 3.406826 2.516930 4.298557 2.877907 3.272200 23 H 4.548858 3.928065 5.421974 4.384084 3.267178 11 12 13 14 15 11 C 0.000000 12 C 1.344006 0.000000 13 C 2.392849 1.503279 0.000000 14 H 2.191980 3.357836 3.696607 0.000000 15 H 1.093182 2.175334 3.445007 2.476313 0.000000 16 H 2.175336 1.093182 2.254218 4.336089 2.631712 17 H 3.357834 2.191981 1.118133 4.814174 4.336087 18 C 2.452079 2.839539 2.508551 2.198757 3.286435 19 H 3.431268 3.856801 3.272295 2.534643 4.232507 20 H 2.738231 3.254724 3.267107 2.512297 3.298459 21 C 2.839573 2.452102 1.535830 3.489802 3.849118 22 H 3.856783 3.431278 2.181106 4.187184 4.897631 23 H 3.254880 2.738334 2.175944 4.171330 4.116114 16 17 18 19 20 16 H 0.000000 17 H 2.476318 0.000000 18 C 3.849072 3.489808 0.000000 19 H 4.897634 4.187280 1.120885 0.000000 20 H 4.115920 4.171242 1.119103 1.806909 0.000000 21 C 3.286465 2.198756 1.525539 2.185515 2.183128 22 H 4.232548 2.534679 2.185512 2.307438 2.929105 23 H 3.298565 2.512250 2.183127 2.929037 2.303221 21 22 23 21 C 0.000000 22 H 1.120886 0.000000 23 H 1.119103 1.806909 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): 1.2962539 0.9132937 0.6797185 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1000020202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000889 -0.000001 0.000276 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159742921421 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 8 -0.000694393 0.000000279 -0.001112311 2 6 -0.000011040 0.000002077 0.000492311 3 1 0.000001990 0.000007704 0.000036609 4 6 -0.000011085 -0.000002814 0.000491722 5 1 0.000002042 -0.000007838 0.000036554 6 6 -0.000294483 -0.000018215 0.000021051 7 6 -0.000294811 0.000018151 0.000021936 8 8 -0.000581158 -0.000095141 -0.000206409 9 8 -0.000582718 0.000096218 -0.000205599 10 6 0.000195597 -0.000006287 0.000189213 11 6 0.000045402 0.000001273 -0.000179046 12 6 0.000045866 -0.000000076 -0.000179488 13 6 0.000196683 0.000006056 0.000188785 14 1 0.000015849 -0.000001808 0.000013840 15 1 -0.000003333 0.000000872 -0.000028214 16 1 -0.000003249 -0.000000699 -0.000028279 17 1 0.000016028 0.000001798 0.000013725 18 6 0.000803248 0.000010585 0.000197359 19 1 0.000104449 -0.000004942 0.000047261 20 1 0.000069571 -0.000005211 -0.000027706 21 6 0.000804968 -0.000011964 0.000197284 22 1 0.000104844 0.000004683 0.000047317 23 1 0.000069732 0.000005299 -0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112311 RMS 0.000263499 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015341147 at pt 73 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 5.55182 # 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 8 0 -2.065589 0.000262 0.170618 2 6 0 -0.024366 -0.774656 -0.826153 3 1 0 -0.001331 -1.183626 -1.869056 4 6 0 -0.024176 0.774489 -0.826313 5 1 0 -0.001135 1.183234 -1.869304 6 6 0 -1.338704 1.142959 -0.178105 7 6 0 -1.339028 -1.142681 -0.177973 8 8 0 -1.871492 2.209368 0.080771 9 8 0 -1.872137 -2.208914 0.080967 10 6 0 1.188620 1.289262 -0.035931 11 6 0 2.409236 0.671598 -0.660509 12 6 0 2.409048 -0.672435 -0.660295 13 6 0 1.188239 -1.289553 -0.035556 14 1 0 1.216274 2.406958 -0.050800 15 1 0 3.201097 1.315413 -1.052285 16 1 0 3.200728 -1.316599 -1.051863 17 1 0 1.215563 -2.407262 -0.050088 18 6 0 1.089423 0.762831 1.403098 19 1 0 0.152399 1.153976 1.877627 20 1 0 1.955836 1.151649 1.995235 21 6 0 1.089136 -0.762665 1.403312 22 1 0 0.151924 -1.153318 1.877880 23 1 0 1.955354 -1.151642 1.995629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.400134 0.000000 3 H 3.134170 1.120461 0.000000 4 C 2.400139 1.549145 2.218569 0.000000 5 H 3.134115 2.218566 2.366860 1.120461 0.000000 6 C 1.398473 2.413441 3.171888 1.511267 2.156586 7 C 1.398472 1.511263 2.156588 2.413446 3.171819 8 O 2.219437 3.624746 4.337250 2.508836 2.890325 9 O 2.219441 2.508829 2.890280 3.624750 4.337150 10 C 3.506289 2.521021 3.300228 1.536415 2.188154 11 C 4.600600 2.835755 3.273114 2.441223 2.744602 12 C 4.600577 2.441201 2.744512 2.835794 3.273254 13 C 3.506213 1.536416 2.188155 2.521015 3.300291 14 H 4.075763 3.501861 4.204867 2.192052 2.507298 15 H 5.564449 3.850082 4.143411 3.278116 3.307458 16 H 5.564411 3.278090 3.307365 3.850133 4.143585 17 H 4.075640 2.192054 2.507341 3.501859 4.204945 18 C 3.471977 2.928131 3.960483 2.492089 3.474862 19 H 3.027278 3.325853 4.418784 2.736143 3.750189 20 H 4.563637 3.948681 4.921052 3.467539 4.331904 21 C 3.471870 2.492097 3.474870 2.928059 3.960458 22 H 3.027021 2.736103 3.750191 3.325674 4.418630 23 H 4.563501 3.467545 4.331909 3.948655 4.921098 6 7 8 9 10 6 C 0.000000 7 C 2.285639 0.000000 8 O 1.219881 3.403924 0.000000 9 O 3.403928 1.219881 4.418282 0.000000 10 C 2.535544 3.510488 3.197577 4.649638 0.000000 11 C 3.808142 4.192127 4.608564 5.213184 1.503832 12 C 4.192112 3.808128 5.213155 4.608555 2.393226 13 C 3.510396 2.535535 4.649509 3.197609 2.578815 14 H 2.853386 4.375577 3.096877 5.555351 1.118137 15 H 4.626415 5.236352 5.273910 6.280354 2.254711 16 H 5.236345 4.626372 6.280343 5.273849 3.445462 17 H 4.375469 2.853323 5.555205 3.096838 3.696649 18 C 2.922414 3.468160 3.550779 4.398879 1.535504 19 H 2.539595 3.424102 2.904940 4.316916 2.180312 20 H 3.946831 4.565404 4.408217 5.441616 2.175590 21 C 3.467951 2.922474 4.398569 3.550968 2.508330 22 H 3.423731 2.539603 4.316418 2.905169 3.271637 23 H 4.565209 3.946845 5.441307 4.408338 3.266976 11 12 13 14 15 11 C 0.000000 12 C 1.344033 0.000000 13 C 2.393222 1.503830 0.000000 14 H 2.192345 3.358103 3.696649 0.000000 15 H 1.093174 2.175440 3.445458 2.476684 0.000000 16 H 2.175441 1.093174 2.254711 4.336480 2.632012 17 H 3.358102 2.192346 1.118137 4.814220 4.336479 18 C 2.451265 2.838835 2.508340 2.198423 3.285333 19 H 3.430472 3.856072 3.271707 2.533895 4.231431 20 H 2.736603 3.253386 3.266923 2.511774 3.296190 21 C 2.838861 2.451282 1.535505 3.489572 3.848213 22 H 3.856059 3.430479 2.180309 4.186670 4.896728 23 H 3.253503 2.736678 2.175591 4.171060 4.114367 16 17 18 19 20 16 H 0.000000 17 H 2.476687 0.000000 18 C 3.848177 3.489577 0.000000 19 H 4.896730 4.186743 1.120798 0.000000 20 H 4.114220 4.170995 1.119141 1.807270 0.000000 21 C 3.285354 2.198421 1.525496 2.185397 2.183149 22 H 4.231460 2.533922 2.185394 2.307294 2.929291 23 H 3.296267 2.511739 2.183148 2.929240 2.303291 21 22 23 21 C 0.000000 22 H 1.120799 0.000000 23 H 1.119141 1.807271 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): 1.2964333 0.9082965 0.6770774 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7452103917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000801 -0.000001 0.000274 Rot= 1.000000 0.000000 -0.000168 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159864875248 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 8 -0.000252868 0.000000116 -0.000568477 2 6 -0.000014374 0.000006164 0.000268157 3 1 0.000001850 0.000003532 0.000020324 4 6 -0.000014370 -0.000006367 0.000267949 5 1 0.000001893 -0.000003582 0.000020325 6 6 -0.000164610 -0.000026916 0.000007146 7 6 -0.000164779 0.000027007 0.000007692 8 8 -0.000242312 -0.000035575 -0.000146693 9 8 -0.000242682 0.000036176 -0.000145611 10 6 0.000101788 -0.000011475 0.000131671 11 6 -0.000034774 0.000007592 -0.000117401 12 6 -0.000034655 -0.000006999 -0.000117822 13 6 0.000102265 0.000011319 0.000131218 14 1 0.000007611 -0.000001985 0.000011012 15 1 -0.000018485 -0.000004233 -0.000019477 16 1 -0.000018477 0.000004340 -0.000019543 17 1 0.000007685 0.000001976 0.000010912 18 6 0.000400162 0.000008637 0.000120530 19 1 0.000063486 -0.000004698 0.000027374 20 1 0.000025394 -0.000005205 -0.000018385 21 6 0.000401081 -0.000009652 0.000120331 22 1 0.000063781 0.000004557 0.000027363 23 1 0.000025390 0.000005268 -0.000018594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568477 RMS 0.000131897 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 = 0.000000087 at pt 71 Maximum DWI gradient std dev = 0.028190667 at pt 196 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81675 # 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 8 0 -2.075700 0.000274 0.157303 2 6 0 -0.024043 -0.774732 -0.816536 3 1 0 0.000447 -1.181828 -1.860650 4 6 0 -0.023847 0.774566 -0.816697 5 1 0 0.000690 1.181436 -1.860896 6 6 0 -1.342795 1.143144 -0.178234 7 6 0 -1.343113 -1.142850 -0.178064 8 8 0 -1.879060 2.208986 0.075836 9 8 0 -1.879693 -2.208506 0.076116 10 6 0 1.191786 1.289289 -0.031214 11 6 0 2.408098 0.671631 -0.665391 12 6 0 2.407916 -0.672436 -0.665211 13 6 0 1.191426 -1.289592 -0.030887 14 1 0 1.219406 2.406992 -0.045877 15 1 0 3.196547 1.315585 -1.063721 16 1 0 3.196190 -1.316711 -1.063368 17 1 0 1.218735 -2.407307 -0.045260 18 6 0 1.104605 0.762752 1.408199 19 1 0 0.171411 1.153840 1.890068 20 1 0 1.976031 1.151616 1.993008 21 6 0 1.104362 -0.762660 1.408389 22 1 0 0.171026 -1.153329 1.890322 23 1 0 1.975643 -1.151655 1.993328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.399644 0.000000 3 H 3.127280 1.120937 0.000000 4 C 2.399646 1.549298 2.217634 0.000000 5 H 3.127246 2.217633 2.363264 1.120937 0.000000 6 C 1.398530 2.413459 3.168645 1.510995 2.153548 7 C 1.398530 1.510994 2.153547 2.413461 3.168601 8 O 2.218944 3.624912 4.333606 2.509181 2.887949 9 O 2.218945 2.509178 2.887916 3.624913 4.333540 10 C 3.517607 2.520943 3.297354 1.536127 2.185882 11 C 4.607818 2.833747 3.265078 2.438821 2.735827 12 C 4.607806 2.438809 2.735774 2.833767 3.265156 13 C 3.517568 1.536128 2.185881 2.520939 3.297388 14 H 4.085498 3.501921 4.202248 2.191953 2.506302 15 H 5.569338 3.847431 4.133669 3.274853 3.296512 16 H 5.569319 3.274839 3.296457 3.847457 4.133766 17 H 4.085435 2.191955 2.506325 3.501919 4.202291 18 C 3.501493 2.930384 3.960546 2.494735 3.475760 19 H 3.063119 3.329159 4.421816 2.740173 3.754949 20 H 4.594771 3.950272 4.919204 3.469311 4.330755 21 C 3.501440 2.494742 3.475766 2.930346 3.960535 22 H 3.062994 2.740158 3.754956 3.329069 4.421740 23 H 4.594705 3.469316 4.330757 3.950257 4.919228 6 7 8 9 10 6 C 0.000000 7 C 2.285993 0.000000 8 O 1.219898 3.403895 0.000000 9 O 3.403897 1.219898 4.417492 0.000000 10 C 2.543044 3.516045 3.207397 4.656187 0.000000 11 C 3.811672 4.195404 4.614391 5.218254 1.504360 12 C 4.195391 3.811669 5.218228 4.614398 2.393593 13 C 3.515991 2.543046 4.656106 3.207433 2.578881 14 H 2.860018 4.380109 3.107171 5.560767 1.118141 15 H 4.628115 5.238015 5.278119 6.283841 2.255178 16 H 5.238009 4.628095 6.283828 5.278098 3.445898 17 H 4.380048 2.859992 5.560680 3.107171 3.696721 18 C 2.941297 3.484088 3.573379 4.416883 1.535172 19 H 2.563358 3.441763 2.934144 4.336222 2.179641 20 H 3.965976 4.582013 4.433430 5.461822 2.175194 21 C 3.483969 2.941345 4.416694 3.573515 2.508106 22 H 3.441563 2.563386 4.335939 2.934312 3.271182 23 H 4.581900 3.966001 5.461631 4.433538 3.266712 11 12 13 14 15 11 C 0.000000 12 C 1.344067 0.000000 13 C 2.393592 1.504359 0.000000 14 H 2.192776 3.358424 3.696721 0.000000 15 H 1.093158 2.175540 3.445897 2.477148 0.000000 16 H 2.175541 1.093158 2.255179 4.336927 2.632296 17 H 3.358423 2.192776 1.118141 4.814299 4.336926 18 C 2.450954 2.838559 2.508111 2.197964 3.285154 19 H 3.430111 3.855734 3.271216 2.533095 4.231132 20 H 2.735718 3.252663 3.266688 2.511076 3.295472 21 C 2.838571 2.450962 1.535172 3.489244 3.848074 22 H 3.855728 3.430115 2.179639 4.186150 4.896497 23 H 3.252718 2.735753 2.175195 4.170638 4.113810 16 17 18 19 20 16 H 0.000000 17 H 2.477150 0.000000 18 C 3.848057 3.489247 0.000000 19 H 4.896498 4.186185 1.120713 0.000000 20 H 4.113740 4.170607 1.119196 1.807555 0.000000 21 C 3.285164 2.197963 1.525412 2.185265 2.183126 22 H 4.231146 2.533108 2.185263 2.307168 2.929395 23 H 3.295508 2.511059 2.183125 2.929372 2.303270 21 22 23 21 C 0.000000 22 H 1.120713 0.000000 23 H 1.119197 1.807556 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): 1.2962200 0.9035861 0.6746043 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4015845756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH exo IRC AM1 50 steps.chk" B after Tr= 0.000784 -0.000001 0.000285 Rot= 1.000000 -0.000001 -0.000180 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909070453 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 8 0.000092151 -0.000000121 -0.000075154 2 6 -0.000023786 0.000006548 0.000036491 3 1 -0.000002019 -0.000000088 0.000003411 4 6 -0.000023936 -0.000006414 0.000036511 5 1 -0.000002010 0.000000087 0.000003450 6 6 -0.000059380 -0.000016438 0.000007981 7 6 -0.000059364 0.000016938 0.000008198 8 8 -0.000000505 -0.000025948 -0.000026248 9 8 -0.000000446 0.000025874 -0.000025316 10 6 0.000025537 -0.000014858 0.000021249 11 6 -0.000016016 0.000011037 0.000002741 12 6 -0.000016024 -0.000010878 0.000002524 13 6 0.000025556 0.000014740 0.000021022 14 1 0.000001016 -0.000002450 0.000001429 15 1 -0.000016236 -0.000007949 0.000006466 16 1 -0.000016323 0.000008069 0.000006476 17 1 0.000000999 0.000002438 0.000001361 18 6 0.000034525 0.000010838 -0.000002187 19 1 0.000027721 -0.000005069 0.000001672 20 1 -0.000016975 -0.000005803 -0.000015529 21 6 0.000034782 -0.000011508 -0.000002337 22 1 0.000027946 0.000005043 0.000001561 23 1 -0.000017214 0.000005911 -0.000015772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092151 RMS 0.000023481 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 = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.128417539 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 6.08158 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000255 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00093 0.26537 3 -0.00377 0.53066 4 -0.00829 0.79595 5 -0.01410 1.06124 6 -0.02088 1.32653 7 -0.02840 1.59183 8 -0.03650 1.85713 9 -0.04506 2.12245 10 -0.05394 2.38777 11 -0.06298 2.65310 12 -0.07196 2.91842 13 -0.08060 3.18374 14 -0.08857 3.44905 15 -0.09550 3.71430 16 -0.10100 3.97938 17 -0.10481 4.24374 18 -0.10699 4.50549 19 -0.10812 4.76542 20 -0.10875 5.02733 21 -0.10911 5.28906 22 -0.10932 5.55182 23 -0.10944 5.81675 24 -0.10949 6.08158 -------------------------------------------------------------------------- Total number of points: 23 Total number of gradient calculations: 24 Total number of Hessian calculations: 24 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 8 0 -2.075700 0.000274 0.157303 2 6 0 -0.024043 -0.774732 -0.816536 3 1 0 0.000447 -1.181828 -1.860650 4 6 0 -0.023847 0.774566 -0.816697 5 1 0 0.000690 1.181436 -1.860896 6 6 0 -1.342795 1.143144 -0.178234 7 6 0 -1.343113 -1.142850 -0.178064 8 8 0 -1.879060 2.208986 0.075836 9 8 0 -1.879693 -2.208506 0.076116 10 6 0 1.191786 1.289289 -0.031214 11 6 0 2.408098 0.671631 -0.665391 12 6 0 2.407916 -0.672436 -0.665211 13 6 0 1.191426 -1.289592 -0.030887 14 1 0 1.219406 2.406992 -0.045877 15 1 0 3.196547 1.315585 -1.063721 16 1 0 3.196190 -1.316711 -1.063368 17 1 0 1.218735 -2.407307 -0.045260 18 6 0 1.104605 0.762752 1.408199 19 1 0 0.171411 1.153840 1.890068 20 1 0 1.976031 1.151616 1.993008 21 6 0 1.104362 -0.762660 1.408389 22 1 0 0.171026 -1.153329 1.890322 23 1 0 1.975643 -1.151655 1.993328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.399644 0.000000 3 H 3.127280 1.120937 0.000000 4 C 2.399646 1.549298 2.217634 0.000000 5 H 3.127246 2.217633 2.363264 1.120937 0.000000 6 C 1.398530 2.413459 3.168645 1.510995 2.153548 7 C 1.398530 1.510994 2.153547 2.413461 3.168601 8 O 2.218944 3.624912 4.333606 2.509181 2.887949 9 O 2.218945 2.509178 2.887916 3.624913 4.333540 10 C 3.517607 2.520943 3.297354 1.536127 2.185882 11 C 4.607818 2.833747 3.265078 2.438821 2.735827 12 C 4.607806 2.438809 2.735774 2.833767 3.265156 13 C 3.517568 1.536128 2.185881 2.520939 3.297388 14 H 4.085498 3.501921 4.202248 2.191953 2.506302 15 H 5.569338 3.847431 4.133669 3.274853 3.296512 16 H 5.569319 3.274839 3.296457 3.847457 4.133766 17 H 4.085435 2.191955 2.506325 3.501919 4.202291 18 C 3.501493 2.930384 3.960546 2.494735 3.475760 19 H 3.063119 3.329159 4.421816 2.740173 3.754949 20 H 4.594771 3.950272 4.919204 3.469311 4.330755 21 C 3.501440 2.494742 3.475766 2.930346 3.960535 22 H 3.062994 2.740158 3.754956 3.329069 4.421740 23 H 4.594705 3.469316 4.330757 3.950257 4.919228 6 7 8 9 10 6 C 0.000000 7 C 2.285993 0.000000 8 O 1.219898 3.403895 0.000000 9 O 3.403897 1.219898 4.417492 0.000000 10 C 2.543044 3.516045 3.207397 4.656187 0.000000 11 C 3.811672 4.195404 4.614391 5.218254 1.504360 12 C 4.195391 3.811669 5.218228 4.614398 2.393593 13 C 3.515991 2.543046 4.656106 3.207433 2.578881 14 H 2.860018 4.380109 3.107171 5.560767 1.118141 15 H 4.628115 5.238015 5.278119 6.283841 2.255178 16 H 5.238009 4.628095 6.283828 5.278098 3.445898 17 H 4.380048 2.859992 5.560680 3.107171 3.696721 18 C 2.941297 3.484088 3.573379 4.416883 1.535172 19 H 2.563358 3.441763 2.934144 4.336222 2.179641 20 H 3.965976 4.582013 4.433430 5.461822 2.175194 21 C 3.483969 2.941345 4.416694 3.573515 2.508106 22 H 3.441563 2.563386 4.335939 2.934312 3.271182 23 H 4.581900 3.966001 5.461631 4.433538 3.266712 11 12 13 14 15 11 C 0.000000 12 C 1.344067 0.000000 13 C 2.393592 1.504359 0.000000 14 H 2.192776 3.358424 3.696721 0.000000 15 H 1.093158 2.175540 3.445897 2.477148 0.000000 16 H 2.175541 1.093158 2.255179 4.336927 2.632296 17 H 3.358423 2.192776 1.118141 4.814299 4.336926 18 C 2.450954 2.838559 2.508111 2.197964 3.285154 19 H 3.430111 3.855734 3.271216 2.533095 4.231132 20 H 2.735718 3.252663 3.266688 2.511076 3.295472 21 C 2.838571 2.450962 1.535172 3.489244 3.848074 22 H 3.855728 3.430115 2.179639 4.186150 4.896497 23 H 3.252718 2.735753 2.175195 4.170638 4.113810 16 17 18 19 20 16 H 0.000000 17 H 2.477150 0.000000 18 C 3.848057 3.489247 0.000000 19 H 4.896498 4.186185 1.120713 0.000000 20 H 4.113740 4.170607 1.119196 1.807555 0.000000 21 C 3.285164 2.197963 1.525412 2.185265 2.183126 22 H 4.231146 2.533108 2.185263 2.307168 2.929395 23 H 3.295508 2.511059 2.183125 2.929372 2.303270 21 22 23 21 C 0.000000 22 H 1.120713 0.000000 23 H 1.119197 1.807556 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): 1.2962200 0.9035861 0.6746043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59343 -1.48283 -1.45386 -1.37367 -1.21541 Alpha occ. eigenvalues -- -1.21098 -1.17971 -0.97496 -0.90157 -0.87235 Alpha occ. eigenvalues -- -0.84118 -0.79485 -0.69155 -0.68120 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59972 -0.58572 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44735 -0.44299 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18791 Alpha virt. eigenvalues -- 0.19314 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.249331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136844 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857608 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136842 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857609 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694828 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.694828 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254973 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254973 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.067027 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163523 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163523 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.067028 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854440 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854440 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877477 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164544 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902740 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.901331 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164543 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902742 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901331 Mulliken charges: 1 1 O -0.249331 2 C -0.136844 3 H 0.142392 4 C -0.136842 5 H 0.142391 6 C 0.305172 7 C 0.305172 8 O -0.254973 9 O -0.254973 10 C -0.067027 11 C -0.163523 12 C -0.163523 13 C -0.067028 14 H 0.122523 15 H 0.145560 16 H 0.145560 17 H 0.122523 18 C -0.164544 19 H 0.097260 20 H 0.098669 21 C -0.164543 22 H 0.097258 23 H 0.098669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.249331 2 C 0.005548 4 C 0.005549 6 C 0.305172 7 C 0.305172 8 O -0.254973 9 O -0.254973 10 C 0.055495 11 C -0.017963 12 C -0.017963 13 C 0.055495 18 C 0.031386 21 C 0.031385 APT charges: 1 1 O -0.249331 2 C -0.136844 3 H 0.142392 4 C -0.136842 5 H 0.142391 6 C 0.305172 7 C 0.305172 8 O -0.254973 9 O -0.254973 10 C -0.067027 11 C -0.163523 12 C -0.163523 13 C -0.067028 14 H 0.122523 15 H 0.145560 16 H 0.145560 17 H 0.122523 18 C -0.164544 19 H 0.097260 20 H 0.098669 21 C -0.164543 22 H 0.097258 23 H 0.098669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.249331 2 C 0.005548 4 C 0.005549 6 C 0.305172 7 C 0.305172 8 O -0.254973 9 O -0.254973 10 C 0.055495 11 C -0.017963 12 C -0.017963 13 C 0.055495 18 C 0.031386 21 C 0.031385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9770 Y= -0.0008 Z= -1.6903 Tot= 5.2562 N-N= 4.754015845756D+02 E-N=-8.524140011941D+02 KE=-4.740273281440D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.165 0.005 94.382 -9.025 -0.003 39.462 This type of calculation cannot be archived. "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 21:22:23 2015.