Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7340. 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 11-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=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=10,26=1,42=50,44=3,71=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=10,26=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96634 -0.75984 1.43951 H 1.69431 -1.12849 2.21566 C 0.96572 0.76219 1.43842 H 1.69228 1.1326 2.21504 C 1.37016 -1.35509 0.13489 H 1.21066 -2.44086 0.03191 C 1.3707 1.35571 0.13339 H 1.21203 2.44149 0.02916 C 2.30683 0.69808 -0.66376 C 2.30657 -0.69875 -0.66303 C -0.29179 -0.7048 -1.10007 C -0.2924 0.70516 -1.10005 H 2.9152 1.25373 -1.39176 H 2.91435 -1.25545 -1.39073 C -1.42551 1.13943 -0.23807 C -1.42449 -1.14026 -0.23824 O -2.07572 -0.00075 0.27601 O -1.88802 2.21812 0.09687 O -1.88566 -2.21945 0.09696 H -0.04529 1.14693 1.74378 H -0.04397 -1.14499 1.74666 H 0.06741 -1.34654 -1.90807 H 0.06534 1.34732 -1.90836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966342 -0.759844 1.439510 2 1 0 1.694311 -1.128490 2.215660 3 6 0 0.965718 0.762187 1.438422 4 1 0 1.692285 1.132598 2.215041 5 6 0 1.370160 -1.355091 0.134889 6 1 0 1.210655 -2.440863 0.031909 7 6 0 1.370696 1.355710 0.133388 8 1 0 1.212032 2.441492 0.029163 9 6 0 2.306826 0.698079 -0.663756 10 6 0 2.306575 -0.698748 -0.663031 11 6 0 -0.291788 -0.704801 -1.100073 12 6 0 -0.292401 0.705162 -1.100053 13 1 0 2.915204 1.253726 -1.391765 14 1 0 2.914354 -1.255449 -1.390735 15 6 0 -1.425509 1.139428 -0.238069 16 6 0 -1.424486 -1.140264 -0.238241 17 8 0 -2.075719 -0.000754 0.276013 18 8 0 -1.888018 2.218123 0.096873 19 8 0 -1.885656 -2.219449 0.096963 20 1 0 -0.045286 1.146926 1.743780 21 1 0 -0.043965 -1.144987 1.746660 22 1 0 0.067405 -1.346540 -1.908071 23 1 0 0.065335 1.347322 -1.908356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126165 0.000000 3 C 1.522031 2.170162 0.000000 4 H 2.170202 2.261089 1.126162 0.000000 5 C 1.489773 2.118025 2.519055 3.258742 0.000000 6 H 2.206095 2.593263 3.506822 4.215170 1.102246 7 C 2.518933 3.257581 1.489762 2.118131 2.710802 8 H 3.506850 4.214040 2.206071 2.592665 3.801346 9 C 2.888972 3.464472 2.494360 2.975557 2.393885 10 C 2.494120 2.974291 2.889348 3.466191 1.394394 11 C 2.834679 3.888211 3.190194 4.278150 2.170272 12 C 3.190620 4.278230 2.833720 3.887355 2.921273 13 H 3.983546 4.492109 3.471608 3.810414 3.394666 14 H 3.471406 3.809292 3.983988 4.494201 2.173014 15 C 3.484603 4.571380 2.944639 3.967169 3.765301 16 C 2.945441 3.968458 3.484766 4.571515 2.827618 17 O 3.344260 4.387156 3.344191 4.386589 3.705163 18 O 4.338010 5.340614 3.473228 4.299252 4.835807 19 O 3.473726 4.300608 4.338202 5.340799 3.368811 20 H 2.179849 2.902824 1.124010 1.800401 3.294254 21 H 1.124010 1.800510 2.179858 2.901954 2.154461 22 H 3.515480 4.438415 4.056194 5.078032 2.423000 23 H 4.057113 5.078456 3.514825 4.437959 3.630490 6 7 8 9 10 6 H 0.000000 7 C 3.801300 0.000000 8 H 4.882357 1.102252 0.000000 9 C 3.396837 1.394366 2.172142 0.000000 10 C 2.172313 2.393941 3.396803 1.396828 0.000000 11 C 2.559811 2.920786 3.665490 2.985171 2.634869 12 C 3.665786 2.170365 2.559940 2.635600 2.986072 13 H 4.310722 2.173016 2.516072 1.099484 2.171092 14 H 2.516289 3.394699 4.310613 2.171143 1.099483 15 C 4.454294 2.829049 2.953541 3.782370 4.181857 16 C 2.951018 3.765772 4.455526 4.181298 3.781031 17 O 4.100485 3.706496 4.103024 4.536324 4.535802 18 O 5.595726 3.371098 3.108824 4.526124 5.165288 19 O 3.104899 4.836002 5.596842 5.164065 4.523817 20 H 4.168948 2.154520 2.489310 3.395604 3.838034 21 H 2.488723 3.295056 4.170151 3.838387 3.395700 22 H 2.503614 3.628812 4.405932 3.277772 2.642657 23 H 4.407577 2.423377 2.503219 2.644774 3.280304 11 12 13 14 15 11 C 0.000000 12 C 1.409963 0.000000 13 H 3.769047 3.267224 0.000000 14 H 3.266045 3.769850 2.509175 0.000000 15 C 2.330140 1.488467 4.492868 5.089055 0.000000 16 C 1.488417 2.330221 5.088685 4.490773 2.279693 17 O 2.360446 2.360529 5.409669 5.408617 1.409634 18 O 3.538943 2.503532 5.120258 6.110765 1.220526 19 O 2.503491 3.539019 6.109625 5.116897 3.406763 20 H 3.402523 2.888530 4.313647 4.935186 2.415119 21 H 2.891206 3.404195 4.935607 4.313595 3.326614 22 H 1.092570 2.234241 3.890747 2.895005 3.346301 23 H 2.234294 1.092566 2.897823 3.893489 2.248487 16 17 18 19 20 16 C 0.000000 17 O 1.409626 0.000000 18 O 3.406748 2.233996 0.000000 19 O 1.220524 2.234008 4.437573 0.000000 20 H 3.325935 2.755752 2.693590 4.175099 0.000000 21 H 2.417786 2.756827 4.175265 2.695885 2.291915 22 H 2.248693 3.342805 4.533244 2.931992 4.423357 23 H 3.346183 3.342588 2.931693 4.533159 3.659303 21 22 23 21 H 0.000000 22 H 3.661979 0.000000 23 H 4.425234 2.693863 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): 1.2200380 0.8808205 0.6754210 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 470.5590732425 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) = -0.504191647295E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=9.99D-02 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=6.68D-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=4.05D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-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=2.40D-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 -- -1.55553 -1.45667 -1.44458 -1.36913 -1.23241 Alpha occ. eigenvalues -- -1.19010 -1.18107 -0.97158 -0.89233 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81032 -0.67969 -0.66426 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59046 -0.58335 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54828 -0.54277 -0.52982 -0.52324 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45536 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03385 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06698 0.09308 0.10603 0.11564 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13834 0.14308 Alpha virt. eigenvalues -- 0.14671 0.14741 0.15449 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151507 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151476 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080883 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080770 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861937 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149038 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148911 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205072 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205151 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.859930 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859934 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677318 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677283 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263200 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263227 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892526 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892502 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829363 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829361 Mulliken charges: 1 1 C -0.151507 2 H 0.102900 3 C -0.151476 4 H 0.102900 5 C -0.080883 6 H 0.138128 7 C -0.080770 8 H 0.138063 9 C -0.149038 10 C -0.148911 11 C -0.205072 12 C -0.205151 13 H 0.140070 14 H 0.140066 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 20 H 0.107474 21 H 0.107498 22 H 0.170637 23 H 0.170639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058890 3 C 0.058898 5 C 0.057245 7 C 0.057292 9 C -0.008968 10 C -0.008845 11 C -0.034435 12 C -0.034511 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 APT charges: 1 1 C -0.151507 2 H 0.102900 3 C -0.151476 4 H 0.102900 5 C -0.080883 6 H 0.138128 7 C -0.080770 8 H 0.138063 9 C -0.149038 10 C -0.148911 11 C -0.205072 12 C -0.205151 13 H 0.140070 14 H 0.140066 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 20 H 0.107474 21 H 0.107498 22 H 0.170637 23 H 0.170639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058890 3 C 0.058898 5 C 0.057245 7 C 0.057292 9 C -0.008968 10 C -0.008845 11 C -0.034435 12 C -0.034511 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2707 Y= 0.0018 Z= -1.7781 Tot= 5.5625 N-N= 4.705590732425D+02 E-N=-8.432696616604D+02 KE=-4.715036251529D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.610 -0.028 117.857 -8.112 -0.018 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038336 -0.000045678 -0.000005133 2 1 -0.000004743 -0.000009365 0.000005332 3 6 0.000005727 0.000023584 -0.000008663 4 1 0.000004552 0.000001246 -0.000000309 5 6 0.000107402 -0.000009356 0.000034117 6 1 0.000007374 -0.000000663 0.000000729 7 6 0.000047248 0.000056458 0.000018228 8 1 -0.000000926 0.000000754 0.000006522 9 6 -0.000029643 -0.000057065 -0.000023484 10 6 -0.000072316 0.000047269 -0.000048440 11 6 -0.000135867 -0.000132292 0.000115249 12 6 -0.000140804 0.000106545 0.000127070 13 1 0.000007561 0.000012898 0.000016358 14 1 0.000021752 -0.000006303 0.000023300 15 6 0.000115664 -0.000069216 -0.000137465 16 6 0.000150380 0.000079649 -0.000080180 17 8 -0.000042651 0.000002063 -0.000076038 18 8 0.000044348 -0.000020335 0.000030615 19 8 0.000027785 0.000013309 0.000016740 20 1 -0.000000600 0.000004315 0.000006028 21 1 -0.000012015 0.000006289 -0.000010459 22 1 -0.000055540 -0.000011353 -0.000012753 23 1 -0.000006354 0.000007247 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150380 RMS 0.000056988 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 6 0 1.031503 -0.759880 1.447446 2 1 0 1.762719 -1.129837 2.219168 3 6 0 1.030880 0.762287 1.446367 4 1 0 1.760699 1.133997 2.218565 5 6 0 1.418312 -1.351127 0.134389 6 1 0 1.273712 -2.439850 0.037042 7 6 0 1.418839 1.351813 0.132894 8 1 0 1.275082 2.440541 0.034299 9 6 0 2.374538 0.693204 -0.658463 10 6 0 2.374296 -0.693810 -0.657743 11 6 0 -0.213802 -0.711381 -1.080130 12 6 0 -0.214406 0.711806 -1.080120 13 1 0 2.989709 1.256558 -1.374739 14 1 0 2.988881 -1.258209 -1.373699 15 6 0 -1.359631 1.139447 -0.230793 16 6 0 -1.358620 -1.140219 -0.230969 17 8 0 -2.010179 -0.000720 0.282386 18 8 0 -1.823406 2.217944 0.104539 19 8 0 -1.821047 -2.219208 0.104630 20 1 0 0.020534 1.146308 1.755723 21 1 0 0.021859 -1.144304 1.758586 22 1 0 0.117448 -1.340392 -1.911469 23 1 0 0.115348 1.341194 -1.911770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125655 0.000000 3 C 1.522167 2.170931 0.000000 4 H 2.170972 2.263835 1.125652 0.000000 5 C 1.491078 2.124592 2.517521 3.261420 0.000000 6 H 2.206854 2.591705 3.506971 4.215279 1.102589 7 C 2.517404 3.260273 1.491062 2.124696 2.702941 8 H 3.506994 4.214147 2.206832 2.591119 3.795692 9 C 2.889645 3.461007 2.498100 2.974624 2.392128 10 C 2.497855 2.973342 2.890028 3.462734 1.404793 11 C 2.818116 3.868735 3.178697 4.264441 2.132634 12 C 3.179110 4.264502 2.817166 3.867894 2.897671 13 H 3.983130 4.485149 3.469864 3.799647 3.398056 14 H 3.469657 3.798506 3.983584 4.487252 2.179369 15 C 3.484459 4.571764 2.944428 3.966842 3.748771 16 C 2.945237 3.968127 3.484637 4.571916 2.808793 17 O 3.344476 4.388711 3.344409 4.388153 3.687825 18 O 4.338357 5.342245 3.473670 4.299983 4.821607 19 O 3.474167 4.301323 4.338555 5.342434 3.353789 20 H 2.179598 2.903589 1.124266 1.800708 3.289330 21 H 1.124264 1.800816 2.179608 2.902722 2.151946 22 H 3.529136 4.451226 4.065794 5.087244 2.424437 23 H 4.066716 5.087678 3.528515 4.450817 3.623958 6 7 8 9 10 6 H 0.000000 7 C 3.795650 0.000000 8 H 4.880392 1.102595 0.000000 9 C 3.392871 1.404768 2.177592 0.000000 10 C 2.177766 2.392191 3.392838 1.387015 0.000000 11 C 2.539366 2.897190 3.659690 2.974923 2.622398 12 C 3.659984 2.132722 2.539493 2.623123 2.975826 13 H 4.312912 2.179373 2.515383 1.099479 2.167200 14 H 2.515606 3.398098 4.312808 2.167255 1.099479 15 C 4.451696 2.810206 2.950394 3.784977 4.181546 16 C 2.947887 3.749252 4.452930 4.180988 3.783659 17 O 4.097986 3.689154 4.100517 4.537893 4.537382 18 O 5.593902 3.356060 3.107267 4.530975 5.165277 19 O 3.103351 4.821810 5.595017 5.164048 4.528682 20 H 4.169514 2.151991 2.492434 3.402196 3.840710 21 H 2.491844 3.290140 4.170712 3.841049 3.402286 22 H 2.518422 3.622293 4.406992 3.286334 2.661440 23 H 4.408624 2.424840 2.518080 2.663570 3.288871 11 12 13 14 15 11 C 0.000000 12 C 1.423187 0.000000 13 H 3.771215 3.263421 0.000000 14 H 3.262267 3.772029 2.514767 0.000000 15 C 2.336634 1.488547 4.498787 5.095541 0.000000 16 C 1.488484 2.336724 5.095166 4.496723 2.279666 17 O 2.363992 2.364088 5.415320 5.414286 1.409449 18 O 3.546154 2.502148 5.126266 6.117755 1.220938 19 O 2.502087 3.546234 6.116606 5.122928 3.406755 20 H 3.398232 2.878540 4.316011 4.938225 2.418914 21 H 2.881192 3.399885 4.938623 4.315947 3.328913 22 H 1.093849 2.238926 3.909235 2.922513 3.340065 23 H 2.238979 1.093851 2.925323 3.911982 2.245428 16 17 18 19 20 16 C 0.000000 17 O 1.409440 0.000000 18 O 3.406736 2.233603 0.000000 19 O 1.220936 2.233620 4.437152 0.000000 20 H 3.328245 2.758657 2.697207 4.176628 0.000000 21 H 2.421584 2.759733 4.176791 2.699499 2.290614 22 H 2.245645 3.336842 4.526915 2.931678 4.431858 23 H 3.339922 3.336603 2.931375 4.526805 3.673891 21 22 23 21 H 0.000000 22 H 3.676532 0.000000 23 H 4.433729 2.681587 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): 1.2224799 0.8830999 0.6764603 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 470.7796374017 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.122639 0.000060 0.014503 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) = -0.513499507533E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=7.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.65D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.93D-07 Max=4.38D-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 6 0.000181569 -0.000113158 0.000145085 2 1 0.000138353 -0.000067565 -0.000201053 3 6 0.000226112 0.000091045 0.000146674 4 1 0.000147929 0.000058894 -0.000205972 5 6 -0.010238989 0.002182976 -0.004893195 6 1 -0.000002937 0.000089908 -0.000073354 7 6 -0.010305106 -0.002133784 -0.004905023 8 1 -0.000011554 -0.000089878 -0.000067347 9 6 0.001858156 -0.002770616 -0.001681121 10 6 0.001821117 0.002759730 -0.001708021 11 6 0.007933404 -0.004939375 0.007102602 12 6 0.007932652 0.004915466 0.007106629 13 1 0.000457307 0.000118946 0.000574888 14 1 0.000472515 -0.000111721 0.000582426 15 6 0.000452782 -0.000015540 -0.000319729 16 6 0.000480667 0.000026276 -0.000265566 17 8 0.000434293 0.000003542 -0.001113552 18 8 -0.000157707 -0.000257423 -0.000040323 19 8 -0.000177041 0.000248734 -0.000052877 20 1 0.000056353 -0.000035018 0.000190177 21 1 0.000045166 0.000045593 0.000172935 22 1 -0.000896460 0.000554328 -0.000254946 23 1 -0.000848583 -0.000561362 -0.000239338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010305106 RMS 0.002893118 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 = 0.000007371 at pt 46 Maximum DWI gradient std dev = 0.025710340 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 0.26536 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031784 -0.759994 1.447648 2 1 0 1.765516 -1.131318 2.215436 3 6 0 1.031258 0.762375 1.446594 4 1 0 1.763821 1.135291 2.214724 5 6 0 1.401552 -1.347430 0.126246 6 1 0 1.273644 -2.439184 0.035645 7 6 0 1.401993 1.348153 0.124744 8 1 0 1.274857 2.439897 0.032955 9 6 0 2.377446 0.688559 -0.661082 10 6 0 2.377195 -0.689133 -0.660405 11 6 0 -0.200838 -0.718663 -1.068041 12 6 0 -0.201413 0.719040 -1.068030 13 1 0 2.999736 1.259669 -1.364594 14 1 0 2.999099 -1.261224 -1.363461 15 6 0 -1.358975 1.139403 -0.231315 16 6 0 -1.357937 -1.140168 -0.231398 17 8 0 -2.009674 -0.000712 0.281010 18 8 0 -1.823633 2.217694 0.104533 19 8 0 -1.821301 -2.218965 0.104614 20 1 0 0.021438 1.145581 1.759507 21 1 0 0.022525 -1.143431 1.762068 22 1 0 0.102326 -1.333521 -1.921531 23 1 0 0.100798 1.334198 -1.921628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125053 0.000000 3 C 1.522369 2.171711 0.000000 4 H 2.171724 2.266610 1.125051 0.000000 5 C 1.492620 2.131640 2.516289 3.264487 0.000000 6 H 2.207245 2.589196 3.507065 4.214917 1.102949 7 C 2.516230 3.263575 1.492604 2.131724 2.695583 8 H 3.507099 4.213971 2.207214 2.588667 3.790594 9 C 2.890650 3.458434 2.501993 2.974284 2.391131 10 C 2.501807 2.973237 2.890997 3.459929 1.415646 11 C 2.801741 3.849422 3.167794 4.251302 2.095071 12 C 3.168115 4.251328 2.800837 3.848621 2.875081 13 H 3.982535 4.478475 3.467706 3.788730 3.402023 14 H 3.467549 3.787757 3.982934 4.480246 2.186050 15 C 3.484588 4.572222 2.944612 3.966734 3.732653 16 C 2.945249 3.967749 3.484764 4.572373 2.790277 17 O 3.344850 4.390027 3.344870 4.389649 3.670704 18 O 4.338662 5.343575 3.474116 4.300504 4.807535 19 O 3.474541 4.301605 4.338939 5.343847 3.338686 20 H 2.179282 2.904127 1.124499 1.800897 3.284411 21 H 1.124494 1.801030 2.179257 2.903374 2.149243 22 H 3.541778 4.463360 4.074304 5.095508 2.425195 23 H 4.074849 5.095621 3.540855 4.462579 3.616196 6 7 8 9 10 6 H 0.000000 7 C 3.790558 0.000000 8 H 4.879082 1.102948 0.000000 9 C 3.389186 1.415661 2.182791 0.000000 10 C 2.182885 2.391236 3.389207 1.377692 0.000000 11 C 2.520399 2.874635 3.656004 2.965373 2.610228 12 C 3.656265 2.095090 2.520494 2.610948 2.966198 13 H 4.315273 2.186033 2.514218 1.099246 2.163624 14 H 2.514415 3.402109 4.315239 2.163664 1.099246 15 C 4.450644 2.791648 2.949270 3.787981 4.181701 16 C 2.946858 3.733067 4.451781 4.181143 3.786646 17 O 4.097137 3.671965 4.099542 4.539764 4.539251 18 O 5.593244 3.340834 3.107272 4.535801 5.165436 19 O 3.103536 4.807740 5.594312 5.164249 4.533542 20 H 4.170163 2.149283 2.495454 3.408651 3.843402 21 H 2.494957 3.285080 4.171139 3.843631 3.408699 22 H 2.534761 3.614934 4.408348 3.294497 2.679683 23 H 4.409637 2.425065 2.534044 2.681222 3.296442 11 12 13 14 15 11 C 0.000000 12 C 1.437703 0.000000 13 H 3.774310 3.259998 0.000000 14 H 3.259024 3.775183 2.520893 0.000000 15 C 2.343886 1.488874 4.505236 5.102702 0.000000 16 C 1.488797 2.343962 5.102222 4.503331 2.279572 17 O 2.367970 2.368071 5.421325 5.420423 1.409166 18 O 3.553954 2.500493 5.132352 6.125081 1.221234 19 O 2.500385 3.554013 6.123877 5.129207 3.406646 20 H 3.394088 2.868199 4.317787 4.940861 2.422591 21 H 2.870511 3.395350 4.941123 4.317731 3.330683 22 H 1.094717 2.243597 3.928078 2.950925 3.332804 23 H 2.243620 1.094705 2.952911 3.930383 2.241883 16 17 18 19 20 16 C 0.000000 17 O 1.409143 0.000000 18 O 3.406605 2.233177 0.000000 19 O 1.221234 2.233215 4.436660 0.000000 20 H 3.330319 2.761405 2.700491 4.177862 0.000000 21 H 2.424787 2.762096 4.177665 2.702522 2.289013 22 H 2.241942 3.329882 4.519445 2.930805 4.438753 23 H 3.332758 3.329818 2.930756 4.519412 3.686818 21 22 23 21 H 0.000000 22 H 3.689364 0.000000 23 H 4.440088 2.667719 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): 1.2247757 0.8852680 0.6773971 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 470.9871526070 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= -0.000022 0.000000 -0.000025 Rot= 1.000000 -0.000001 -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) = -0.541881551035E-01 A.U. after 14 cycles NFock= 13 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=1.03D-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=7.44D-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=6.06D-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=9.37D-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 6 0.000321475 -0.000100891 0.000157082 2 1 0.000308940 -0.000148568 -0.000435817 3 6 0.000365682 0.000093538 0.000179866 4 1 0.000320690 0.000141395 -0.000438907 5 6 -0.020218774 0.004670387 -0.010315273 6 1 -0.000029615 0.000165370 -0.000152768 7 6 -0.020256968 -0.004663771 -0.010305124 8 1 -0.000034737 -0.000164829 -0.000151612 9 6 0.003277333 -0.004519961 -0.002943819 10 6 0.003292472 0.004539271 -0.002955376 11 6 0.016021775 -0.008525703 0.014380844 12 6 0.016039406 0.008503775 0.014376913 13 1 0.000970613 0.000272557 0.001104070 14 1 0.000974838 -0.000268001 0.001106988 15 6 0.000743655 0.000078619 -0.000319015 16 6 0.000737033 -0.000077558 -0.000291415 17 8 0.000874863 0.000007735 -0.002232589 18 8 -0.000456706 -0.000449259 -0.000118368 19 8 -0.000475953 0.000443017 -0.000117066 20 1 0.000106200 -0.000087444 0.000398573 21 1 0.000098316 0.000091225 0.000388615 22 1 -0.001495617 0.000924864 -0.000654590 23 1 -0.001484921 -0.000925768 -0.000661211 ------------------------------------------------------------------- Cartesian Forces: Max 0.020256968 RMS 0.005708606 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 = 0.000008249 at pt 13 Maximum DWI gradient std dev = 0.015088383 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53065 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032031 -0.760060 1.447684 2 1 0 1.768749 -1.132872 2.210971 3 6 0 1.031536 0.762435 1.446647 4 1 0 1.767154 1.136785 2.210239 5 6 0 1.384757 -1.343506 0.117620 6 1 0 1.273170 -2.438078 0.034108 7 6 0 1.385170 1.344233 0.116126 8 1 0 1.274341 2.438790 0.031429 9 6 0 2.380104 0.684755 -0.663457 10 6 0 2.379866 -0.685315 -0.662786 11 6 0 -0.187585 -0.725481 -1.055853 12 6 0 -0.188145 0.725848 -1.055852 13 1 0 3.009868 1.262830 -1.353999 14 1 0 3.009271 -1.264350 -1.352847 15 6 0 -1.358305 1.139422 -0.231516 16 6 0 -1.357275 -1.140186 -0.231581 17 8 0 -2.009149 -0.000707 0.279589 18 8 0 -1.823953 2.217438 0.104449 19 8 0 -1.821631 -2.218713 0.104531 20 1 0 0.022420 1.144751 1.763485 21 1 0 0.023447 -1.142569 1.765961 22 1 0 0.088865 -1.325965 -1.929783 23 1 0 0.087390 1.326594 -1.929894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124433 0.000000 3 C 1.522495 2.172524 0.000000 4 H 2.172536 2.269657 1.124430 0.000000 5 C 1.494622 2.138676 2.515167 3.267587 0.000000 6 H 2.207281 2.586096 3.506698 4.214167 1.103410 7 C 2.515114 3.266735 1.494601 2.138751 2.687739 8 H 3.506727 4.213266 2.207252 2.585594 3.784889 9 C 2.891661 3.455410 2.505435 2.972906 2.390531 10 C 2.505260 2.971910 2.892002 3.456839 1.425654 11 C 2.785024 3.829536 3.156368 4.237499 2.057001 12 C 3.156650 4.237499 2.784144 3.828761 2.851891 13 H 3.981625 4.470880 3.465228 3.776773 3.405823 14 H 3.465077 3.775842 3.982017 4.472571 2.192620 15 C 3.484458 4.572475 2.944434 3.966191 3.716345 16 C 2.945031 3.967132 3.484657 4.572651 2.771646 17 O 3.345122 4.391417 3.345173 4.391100 3.653484 18 O 4.338942 5.345045 3.474528 4.300954 4.793361 19 O 3.474927 4.301972 4.339249 5.345348 3.323716 20 H 2.178841 2.904733 1.124663 1.801041 3.279673 21 H 1.124658 1.801168 2.178818 2.904023 2.147224 22 H 3.552054 4.472710 4.080481 5.101134 2.423118 23 H 4.080993 5.101245 3.551157 4.471950 3.606232 6 7 8 9 10 6 H 0.000000 7 C 3.784857 0.000000 8 H 4.876869 1.103410 0.000000 9 C 3.385850 1.425676 2.186828 0.000000 10 C 2.186919 2.390646 3.385875 1.370070 0.000000 11 C 2.500962 2.851457 3.651304 2.955633 2.597675 12 C 3.651558 2.057001 2.501043 2.598377 2.956444 13 H 4.317369 2.192609 2.512836 1.098918 2.161006 14 H 2.513031 3.405920 4.317343 2.161046 1.098917 15 C 4.449013 2.772987 2.947597 3.790646 4.182054 16 C 2.945226 3.716751 4.450129 4.181498 3.789336 17 O 4.095688 3.654722 4.098054 4.541447 4.540948 18 O 5.592043 3.325822 3.107049 4.540142 5.165918 19 O 3.103366 4.793568 5.593096 5.164737 4.537914 20 H 4.170345 2.147248 2.498372 3.414721 3.846229 21 H 2.497892 3.280309 4.171268 3.846429 3.414762 22 H 2.548772 3.605011 4.407390 3.300962 2.695254 23 H 4.408643 2.422962 2.548062 2.696731 3.302845 11 12 13 14 15 11 C 0.000000 12 C 1.451329 0.000000 13 H 3.777032 3.256459 0.000000 14 H 3.255529 3.777904 2.527180 0.000000 15 C 2.351166 1.489915 4.511777 5.109914 0.000000 16 C 1.489826 2.351248 5.109427 4.509920 2.279608 17 O 2.372088 2.372202 5.427308 5.426434 1.408801 18 O 3.561569 2.499401 5.138498 6.132423 1.221400 19 O 2.499268 3.561629 6.131218 5.135404 3.406562 20 H 3.389770 2.858055 4.319432 4.943336 2.426203 21 H 2.860268 3.390926 4.943561 4.319368 3.332662 22 H 1.095791 2.247315 3.945332 2.977485 3.325139 23 H 2.247347 1.095794 2.979362 3.947577 2.238203 16 17 18 19 20 16 C 0.000000 17 O 1.408775 0.000000 18 O 3.406514 2.232743 0.000000 19 O 1.221400 2.232791 4.436151 0.000000 20 H 3.332384 2.764289 2.704099 4.179179 0.000000 21 H 2.428286 2.764887 4.178894 2.706058 2.287321 22 H 2.238242 3.322544 4.511394 2.930090 4.443994 23 H 3.325105 3.322502 2.930082 4.511368 3.698423 21 22 23 21 H 0.000000 22 H 3.700870 0.000000 23 H 4.445245 2.652560 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): 1.2272227 0.8875084 0.6783378 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 471.2149333981 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000009 0.000000 0.000005 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) = -0.587030815079E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=2.56D-05 Max=3.79D-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=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.22D-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 6 0.000313968 -0.000105927 -0.000123144 2 1 0.000479018 -0.000231537 -0.000702080 3 6 0.000356985 0.000098251 -0.000094581 4 1 0.000490660 0.000224336 -0.000703958 5 6 -0.028121316 0.006903707 -0.015125090 6 1 -0.000093417 0.000245034 -0.000232491 7 6 -0.028163476 -0.006899564 -0.015110336 8 1 -0.000098472 -0.000245103 -0.000231170 9 6 0.004072441 -0.005235396 -0.003710142 10 6 0.004095426 0.005256145 -0.003717384 11 6 0.022592311 -0.011024621 0.020558086 12 6 0.022615106 0.011011206 0.020540414 13 1 0.001402229 0.000425071 0.001590545 14 1 0.001407113 -0.000420486 0.001592581 15 6 0.001221581 0.000107577 -0.000082761 16 6 0.001204986 -0.000106429 -0.000062954 17 8 0.001168108 0.000008941 -0.003378141 18 8 -0.000764287 -0.000660640 -0.000276430 19 8 -0.000786509 0.000653173 -0.000270978 20 1 0.000158034 -0.000124832 0.000590394 21 1 0.000151260 0.000128277 0.000580207 22 1 -0.001852723 0.001244064 -0.000814354 23 1 -0.001849026 -0.001251246 -0.000816232 ------------------------------------------------------------------- Cartesian Forces: Max 0.028163476 RMS 0.007988207 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 = 0.000009891 at pt 28 Maximum DWI gradient std dev = 0.008866562 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79594 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032172 -0.760109 1.447479 2 1 0 1.772345 -1.134590 2.205677 3 6 0 1.031700 0.762480 1.446458 4 1 0 1.770824 1.138457 2.204935 5 6 0 1.368071 -1.339323 0.108503 6 1 0 1.272212 -2.436528 0.032337 7 6 0 1.368460 1.340052 0.107018 8 1 0 1.273350 2.437239 0.029666 9 6 0 2.382402 0.681752 -0.665556 10 6 0 2.382177 -0.682301 -0.664889 11 6 0 -0.174158 -0.731762 -1.043436 12 6 0 -0.174706 0.732122 -1.043445 13 1 0 3.020090 1.266132 -1.342809 14 1 0 3.019526 -1.267622 -1.341645 15 6 0 -1.357498 1.139469 -0.231443 16 6 0 -1.356478 -1.140232 -0.231498 17 8 0 -2.008651 -0.000703 0.278017 18 8 0 -1.824320 2.217139 0.104297 19 8 0 -1.822009 -2.218417 0.104382 20 1 0 0.023547 1.143916 1.767748 21 1 0 0.024533 -1.141713 1.770159 22 1 0 0.076895 -1.317980 -1.936127 23 1 0 0.075436 1.318560 -1.936254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123813 0.000000 3 C 1.522589 2.173440 0.000000 4 H 2.173453 2.273047 1.123811 0.000000 5 C 1.497055 2.145575 2.514129 3.270571 0.000000 6 H 2.206949 2.582359 3.505886 4.212993 1.104014 7 C 2.514080 3.269762 1.497029 2.145646 2.679375 8 H 3.505908 4.212122 2.206923 2.581881 3.778572 9 C 2.892577 3.451847 2.508290 2.970240 2.390143 10 C 2.508120 2.969277 2.892917 3.453230 1.434651 11 C 2.767796 3.808921 3.144269 4.222865 2.018555 12 C 3.144521 4.222844 2.766940 3.808171 2.828079 13 H 3.980349 4.462296 3.462278 3.763437 3.409380 14 H 3.462132 3.762532 3.980740 4.463934 2.198948 15 C 3.483919 4.572396 2.943762 3.965140 3.699824 16 C 2.944335 3.966029 3.484142 4.572598 2.752891 17 O 3.345287 4.392892 3.345361 4.392622 3.636329 18 O 4.339089 5.346577 3.474807 4.301314 4.779100 19 O 3.475186 4.302267 4.339420 5.346903 3.308992 20 H 2.178350 2.905454 1.124764 1.801150 3.275258 21 H 1.124758 1.801270 2.178329 2.904778 2.145983 22 H 3.559855 4.479143 4.084342 5.104104 2.418285 23 H 4.084833 5.104217 3.558990 4.478418 3.593923 6 7 8 9 10 6 H 0.000000 7 C 3.778544 0.000000 8 H 4.873767 1.104015 0.000000 9 C 3.382787 1.434680 2.189763 0.000000 10 C 2.189853 2.390267 3.382815 1.364054 0.000000 11 C 2.481028 2.827654 3.645462 2.945643 2.584685 12 C 3.645712 2.018540 2.481100 2.585370 2.946447 13 H 4.319235 2.198942 2.511231 1.098552 2.159375 14 H 2.511429 3.409488 4.319215 2.159418 1.098550 15 C 4.446651 2.754203 2.945122 3.792731 4.182331 16 C 2.942788 3.700228 4.447753 4.181777 3.791448 17 O 4.093612 3.637546 4.095946 4.542843 4.542359 18 O 5.590197 3.311062 3.106377 4.543853 5.166529 19 O 3.102735 4.779309 5.591239 5.165351 4.541653 20 H 4.170179 2.145993 2.501124 3.420346 3.849147 21 H 2.500654 3.275871 4.171061 3.849322 3.420380 22 H 2.560231 3.592731 4.404261 3.305850 2.708221 23 H 4.405486 2.418126 2.559548 2.709666 3.307699 11 12 13 14 15 11 C 0.000000 12 C 1.463884 0.000000 13 H 3.779474 3.252923 0.000000 14 H 3.252029 3.780346 2.533755 0.000000 15 C 2.358204 1.491401 4.518235 5.117125 0.000000 16 C 1.491298 2.358294 5.116635 4.516422 2.279701 17 O 2.376141 2.376268 5.433248 5.432398 1.408383 18 O 3.568801 2.498763 5.144593 6.139801 1.221482 19 O 2.498608 3.568864 6.138596 5.141543 3.406456 20 H 3.385264 2.848103 4.320853 4.945678 2.429829 21 H 2.850237 3.386343 4.945872 4.320782 3.334698 22 H 1.097077 2.250134 3.961320 3.002502 3.317000 23 H 2.250165 1.097082 3.004316 3.963530 2.234223 16 17 18 19 20 16 C 0.000000 17 O 1.408354 0.000000 18 O 3.406402 2.232259 0.000000 19 O 1.221481 2.232316 4.435556 0.000000 20 H 3.334485 2.767541 2.708042 4.180687 0.000000 21 H 2.431836 2.768073 4.180340 2.709948 2.285631 22 H 2.234259 3.314688 4.502779 2.929215 4.447749 23 H 3.316961 3.314645 2.929226 4.502743 3.708480 21 22 23 21 H 0.000000 22 H 3.710845 0.000000 23 H 4.448936 2.636541 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): 1.2299035 0.8898747 0.6793079 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 471.4714448506 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.645127999128E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=7.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-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=5.63D-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 6 0.000154978 -0.000092641 -0.000689147 2 1 0.000643203 -0.000306375 -0.000992224 3 6 0.000196801 0.000084394 -0.000656838 4 1 0.000654688 0.000298956 -0.000993536 5 6 -0.033858940 0.008844029 -0.019205457 6 1 -0.000209661 0.000348483 -0.000327186 7 6 -0.033906130 -0.008842227 -0.019186679 8 1 -0.000214899 -0.000348716 -0.000325640 9 6 0.004243098 -0.005055263 -0.003963158 10 6 0.004271876 0.005076921 -0.003967326 11 6 0.027617956 -0.012272782 0.025453557 12 6 0.027642307 0.012261924 0.025430290 13 1 0.001713223 0.000546167 0.002006509 14 1 0.001718481 -0.000540980 0.002008560 15 6 0.001828791 0.000139762 0.000452464 16 6 0.001804893 -0.000138164 0.000467414 17 8 0.001317986 0.000009844 -0.004515726 18 8 -0.001061608 -0.000888788 -0.000518786 19 8 -0.001086856 0.000880471 -0.000510600 20 1 0.000214495 -0.000143471 0.000758912 21 1 0.000208229 0.000146677 0.000748389 22 1 -0.001947340 0.001507544 -0.000735564 23 1 -0.001945571 -0.001515768 -0.000738230 ------------------------------------------------------------------- Cartesian Forces: Max 0.033906130 RMS 0.009704352 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 = 0.000008191 at pt 45 Maximum DWI gradient std dev = 0.005801452 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 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 6 0 1.032191 -0.760142 1.446993 2 1 0 1.776305 -1.136442 2.199512 3 6 0 1.031738 0.762510 1.445988 4 1 0 1.774847 1.140268 2.198765 5 6 0 1.351540 -1.334896 0.098948 6 1 0 1.270645 -2.434541 0.030258 7 6 0 1.351906 1.335625 0.097472 8 1 0 1.271755 2.435251 0.027596 9 6 0 2.384328 0.679433 -0.667373 10 6 0 2.384118 -0.679971 -0.666706 11 6 0 -0.160623 -0.737491 -1.030791 12 6 0 -0.161160 0.737847 -1.030812 13 1 0 3.030243 1.269531 -1.331104 14 1 0 3.029708 -1.270992 -1.329929 15 6 0 -1.356502 1.139531 -0.231081 16 6 0 -1.355495 -1.140293 -0.231130 17 8 0 -2.008191 -0.000700 0.276280 18 8 0 -1.824733 2.216799 0.104070 19 8 0 -1.822431 -2.218080 0.104159 20 1 0 0.024836 1.143143 1.772269 21 1 0 0.025790 -1.140922 1.774621 22 1 0 0.066615 -1.309734 -1.940514 23 1 0 0.065162 1.310269 -1.940658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123206 0.000000 3 C 1.522653 2.174442 0.000000 4 H 2.174456 2.276711 1.123203 0.000000 5 C 1.499850 2.152250 2.513146 3.273356 0.000000 6 H 2.206266 2.578064 3.504640 4.211402 1.104754 7 C 2.513099 3.272584 1.499821 2.152319 2.670522 8 H 3.504656 4.210556 2.206242 2.577607 3.771666 9 C 2.893301 3.447626 2.510517 2.966240 2.389858 10 C 2.510350 2.965301 2.893641 3.448972 1.442696 11 C 2.750043 3.787573 3.131480 4.207382 1.979859 12 C 3.131705 4.207342 2.749209 3.786850 2.803726 13 H 3.978644 4.452676 3.458805 3.748694 3.412644 14 H 3.458661 3.747810 3.979036 4.454272 2.205000 15 C 3.482894 4.571905 2.942515 3.963521 3.683097 16 C 2.943070 3.964368 3.483141 4.572132 2.734019 17 O 3.345332 4.394444 3.345425 4.394215 3.619297 18 O 4.339083 5.348138 3.474929 4.301586 4.764795 19 O 3.475292 4.302481 4.339435 5.348484 3.294560 20 H 2.177858 2.906318 1.124808 1.801234 3.271211 21 H 1.124801 1.801348 2.177840 2.905672 2.145488 22 H 3.565051 4.482509 4.085835 5.104331 2.410616 23 H 4.086310 5.104450 3.564222 4.481823 3.579338 6 7 8 9 10 6 H 0.000000 7 C 3.771641 0.000000 8 H 4.869793 1.104755 0.000000 9 C 3.379913 1.442731 2.191734 0.000000 10 C 2.191825 2.389992 3.379943 1.359404 0.000000 11 C 2.460556 2.803308 3.638432 2.935392 2.571298 12 C 3.638679 1.979831 2.460620 2.571966 2.936191 13 H 4.320839 2.204997 2.509432 1.098163 2.158579 14 H 2.509633 3.412763 4.320823 2.158623 1.098161 15 C 4.443444 2.735302 2.941690 3.794187 4.182415 16 C 2.939391 3.683500 4.444536 4.181864 3.792932 17 O 4.090828 3.620495 4.093133 4.543928 4.543458 18 O 5.587645 3.296596 3.105126 4.546957 5.167185 19 O 3.101522 4.765005 5.588679 5.166010 4.544784 20 H 4.169708 2.145485 2.503644 3.425504 3.852085 21 H 2.503181 3.271804 4.170556 3.852237 3.425531 22 H 2.568817 3.578168 4.398947 3.308998 2.718456 23 H 4.400148 2.410462 2.568165 2.719879 3.310825 11 12 13 14 15 11 C 0.000000 12 C 1.475338 0.000000 13 H 3.781528 3.249294 0.000000 14 H 3.248434 3.782399 2.540524 0.000000 15 C 2.364926 1.493240 4.524432 5.124152 0.000000 16 C 1.493126 2.365024 5.123661 4.522660 2.279825 17 O 2.380085 2.380224 5.439024 5.438196 1.407920 18 O 3.575612 2.498546 5.150518 6.147084 1.221504 19 O 2.498371 3.575679 6.145881 5.147508 3.406321 20 H 3.380581 2.838331 4.321963 4.947822 2.433417 21 H 2.840395 3.381594 4.947985 4.321883 3.336771 22 H 1.098496 2.252116 3.975812 3.025597 3.308523 23 H 2.252145 1.098502 3.027362 3.977994 2.230007 16 17 18 19 20 16 C 0.000000 17 O 1.407888 0.000000 18 O 3.406260 2.231729 0.000000 19 O 1.221503 2.231794 4.434879 0.000000 20 H 3.336616 2.771201 2.712293 4.182440 0.000000 21 H 2.435362 2.771680 4.182041 2.714154 2.284067 22 H 2.230045 3.306443 4.493769 2.928186 4.450068 23 H 3.308475 3.306394 2.928210 4.493721 3.716905 21 22 23 21 H 0.000000 22 H 3.719192 0.000000 23 H 4.451200 2.620004 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): 1.2328398 0.8923795 0.6803148 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 471.7590662640 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 0.000007 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) = -0.712906376688E-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=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.37D-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=6.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=3.70D-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 6 -0.000104497 -0.000069106 -0.001461683 2 1 0.000796312 -0.000368528 -0.001289986 3 6 -0.000063880 0.000060037 -0.001426690 4 1 0.000807750 0.000360883 -0.001290978 5 6 -0.037969827 0.010520444 -0.022625765 6 1 -0.000363205 0.000461141 -0.000434709 7 6 -0.038021836 -0.010521084 -0.022603628 8 1 -0.000368731 -0.000461485 -0.000432972 9 6 0.003993824 -0.004450384 -0.003863469 10 6 0.004027320 0.004473485 -0.003864936 11 6 0.031414979 -0.012663818 0.029367836 12 6 0.031440288 0.012654340 0.029340224 13 1 0.001918377 0.000638053 0.002353132 14 1 0.001924025 -0.000632267 0.002355251 15 6 0.002549198 0.000164655 0.001175127 16 6 0.002519362 -0.000162287 0.001186678 17 8 0.001360350 0.000010553 -0.005613670 18 8 -0.001336455 -0.001115898 -0.000819929 19 8 -0.001364744 0.001106929 -0.000809659 20 1 0.000273787 -0.000143545 0.000901511 21 1 0.000267894 0.000146570 0.000890615 22 1 -0.001850620 0.001703345 -0.000514602 23 1 -0.001849670 -0.001712036 -0.000517696 ------------------------------------------------------------------- Cartesian Forces: Max 0.038021836 RMS 0.011003020 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 = 0.000005989 at pt 45 Maximum DWI gradient std dev = 0.004172082 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32654 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032088 -0.760163 1.446208 2 1 0 1.780596 -1.138387 2.192500 3 6 0 1.031652 0.762526 1.445217 4 1 0 1.779195 1.142175 2.191749 5 6 0 1.335190 -1.330258 0.089028 6 1 0 1.268435 -2.432160 0.027838 7 6 0 1.335534 1.330986 0.087562 8 1 0 1.269517 2.432867 0.025185 9 6 0 2.385899 0.677655 -0.668917 10 6 0 2.385703 -0.678184 -0.668251 11 6 0 -0.147041 -0.742706 -1.017939 12 6 0 -0.147567 0.743058 -1.017973 13 1 0 3.040183 1.272980 -1.318979 14 1 0 3.039677 -1.274412 -1.317794 15 6 0 -1.355293 1.139599 -0.230432 16 6 0 -1.354299 -1.140360 -0.230477 17 8 0 -2.007773 -0.000697 0.274382 18 8 0 -1.825186 2.216421 0.103766 19 8 0 -1.822892 -2.217705 0.103858 20 1 0 0.026294 1.142481 1.776988 21 1 0 0.027220 -1.140246 1.779285 22 1 0 0.058094 -1.301385 -1.943041 23 1 0 0.056644 1.301877 -1.943202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122618 0.000000 3 C 1.522689 2.175504 0.000000 4 H 2.175520 2.280562 1.122615 0.000000 5 C 1.502935 2.158656 2.512196 3.275896 0.000000 6 H 2.205268 2.573309 3.503006 4.209424 1.105617 7 C 2.512150 3.275156 1.502903 2.158723 2.661244 8 H 3.503016 4.208600 2.205247 2.572870 3.764239 9 C 2.893765 3.442689 2.512121 2.960959 2.389599 10 C 2.511957 2.960040 2.894106 3.444003 1.449914 11 C 2.731789 3.765538 3.118041 4.191093 1.941032 12 C 3.118243 4.191036 2.730978 3.764840 2.778967 13 H 3.976477 4.442042 3.454786 3.732615 3.415601 14 H 3.454645 3.731749 3.976872 4.443602 2.210779 15 C 3.481351 4.570954 2.940661 3.961310 3.666190 16 C 2.941202 3.962120 3.481622 4.571207 2.715050 17 O 3.345254 4.396050 3.345365 4.395859 3.602429 18 O 4.338918 5.349692 3.474884 4.301771 4.750486 19 O 3.475233 4.302614 4.339290 5.350057 3.280437 20 H 2.177404 2.907333 1.124803 1.801302 3.267545 21 H 1.124795 1.801410 2.177389 2.906714 2.145660 22 H 3.567715 4.482888 4.085075 5.101927 2.400232 23 H 4.085535 5.102051 3.566921 4.482243 3.562692 6 7 8 9 10 6 H 0.000000 7 C 3.764218 0.000000 8 H 4.865028 1.105619 0.000000 9 C 3.377150 1.449954 2.192910 0.000000 10 C 2.193003 2.389743 3.377183 1.355840 0.000000 11 C 2.439565 2.778554 3.630291 2.924898 2.557585 12 C 3.630536 1.940993 2.439623 2.558235 2.925695 13 H 4.322161 2.210781 2.507464 1.097761 2.158433 14 H 2.507669 3.415732 4.322150 2.158479 1.097759 15 C 4.439383 2.716302 2.937262 3.795020 4.182233 16 C 2.934997 3.666593 4.440465 4.181685 3.793794 17 O 4.087339 3.603607 4.089616 4.544703 4.544247 18 O 5.584403 3.282439 3.103257 4.549513 5.167817 19 O 3.099690 4.750698 5.585428 5.166644 4.547368 20 H 4.168992 2.145647 2.505895 3.430196 3.854974 21 H 2.505439 3.268118 4.169809 3.855104 3.430216 22 H 2.574479 3.561541 4.391594 3.310388 2.726029 23 H 4.392775 2.400085 2.573858 2.727431 3.312198 11 12 13 14 15 11 C 0.000000 12 C 1.485764 0.000000 13 H 3.783122 3.245485 0.000000 14 H 3.244657 3.783993 2.547393 0.000000 15 C 2.371311 1.495349 4.530224 5.130845 0.000000 16 C 1.495225 2.371416 5.130353 4.528494 2.279960 17 O 2.383904 2.384055 5.444530 5.443724 1.407424 18 O 3.582014 2.498700 5.156170 6.154156 1.221487 19 O 2.498505 3.582085 6.152954 5.153201 3.406155 20 H 3.375736 2.828704 4.322680 4.949699 2.436909 21 H 2.830701 3.376690 4.949833 4.322591 3.338862 22 H 1.100007 2.253396 3.988692 3.046555 3.299863 23 H 2.253424 1.100014 3.048276 3.990850 2.225642 16 17 18 19 20 16 C 0.000000 17 O 1.407389 0.000000 18 O 3.406088 2.231156 0.000000 19 O 1.221487 2.231229 4.434126 0.000000 20 H 3.338760 2.775267 2.716799 4.184459 0.000000 21 H 2.438799 2.775698 4.184015 2.718619 2.282728 22 H 2.225682 3.297963 4.484542 2.927037 4.451079 23 H 3.299805 3.297908 2.927072 4.484481 3.723726 21 22 23 21 H 0.000000 22 H 3.725940 0.000000 23 H 4.452161 2.603262 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): 1.2360295 0.8950221 0.6813602 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 472.0775958730 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000099 0.000000 0.000095 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) = -0.788103031344E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.92D-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=1.35D-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=3.67D-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 6 -0.000413105 -0.000041607 -0.002357750 2 1 0.000934515 -0.000416790 -0.001581671 3 6 -0.000373671 0.000031568 -0.002320781 4 1 0.000945962 0.000408934 -0.001582490 5 6 -0.040977236 0.011953161 -0.025479246 6 1 -0.000533161 0.000570942 -0.000547918 7 6 -0.041033626 -0.011956198 -0.025454097 8 1 -0.000539034 -0.000571377 -0.000546025 9 6 0.003521010 -0.003747433 -0.003569119 10 6 0.003558497 0.003772354 -0.003568265 11 6 0.034310742 -0.012597405 0.032574959 12 6 0.034336645 0.012588453 0.032543737 13 1 0.002041129 0.000706465 0.002641998 14 1 0.002047156 -0.000700093 0.002644189 15 6 0.003340578 0.000176226 0.001989984 16 6 0.003305803 -0.000172915 0.001999090 17 8 0.001335539 0.000011143 -0.006653238 18 8 -0.001579834 -0.001330738 -0.001156058 19 8 -0.001611184 0.001321269 -0.001144146 20 1 0.000333901 -0.000128267 0.001017403 21 1 0.000328287 0.000131152 0.001006142 22 1 -0.001639793 0.001840779 -0.000226707 23 1 -0.001639121 -0.001849623 -0.000229990 ------------------------------------------------------------------- Cartesian Forces: Max 0.041033626 RMS 0.012016754 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 = 0.003059105 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.59184 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031870 -0.760171 1.445123 2 1 0 1.785175 -1.140383 2.184698 3 6 0 1.031448 0.762530 1.444147 4 1 0 1.783826 1.144135 2.183944 5 6 0 1.319032 -1.325447 0.078823 6 1 0 1.265609 -2.429443 0.025078 7 6 0 1.319354 1.326173 0.077367 8 1 0 1.266663 2.430148 0.022434 9 6 0 2.387146 0.676290 -0.670213 10 6 0 2.386966 -0.676809 -0.669546 11 6 0 -0.133464 -0.747472 -1.004904 12 6 0 -0.133979 0.747819 -1.004950 13 1 0 3.049809 1.276445 -1.306513 14 1 0 3.049332 -1.277846 -1.305317 15 6 0 -1.353862 1.139667 -0.229509 16 6 0 -1.352882 -1.140427 -0.229552 17 8 0 -2.007399 -0.000693 0.272332 18 8 0 -1.825670 2.216010 0.103384 19 8 0 -1.823386 -2.217297 0.103480 20 1 0 0.027918 1.141962 1.781840 21 1 0 0.028819 -1.139714 1.784086 22 1 0 0.051270 -1.293045 -1.943900 23 1 0 0.049823 1.293498 -1.944077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122052 0.000000 3 C 1.522701 2.176602 0.000000 4 H 2.176619 2.284518 1.122048 0.000000 5 C 1.506246 2.164775 2.511267 3.278170 0.000000 6 H 2.204003 2.568187 3.501039 4.207101 1.106594 7 C 2.511222 3.277458 1.506211 2.164842 2.651620 8 H 3.501043 4.206296 2.203984 2.567764 3.756383 9 C 2.893932 3.437032 2.513140 2.954502 2.389325 10 C 2.512978 2.953602 2.894275 3.438316 1.456458 11 C 2.713079 3.742875 3.104026 4.174077 1.902173 12 C 3.104206 4.174004 2.712289 3.742203 2.753949 13 H 3.973837 4.430453 3.450221 3.715307 3.418272 14 H 3.450082 3.714458 3.974235 4.431979 2.216314 15 C 3.479295 4.569527 2.938208 3.958517 3.649139 16 C 2.938737 3.959293 3.479590 4.569805 2.696007 17 O 3.345056 4.397687 3.345183 4.397530 3.585744 18 O 4.338600 5.351209 3.474676 4.301872 4.736208 19 O 3.475012 4.302665 4.338990 5.351591 3.266618 20 H 2.177018 2.908495 1.124757 1.801362 3.264254 21 H 1.124749 1.801465 2.177006 2.907903 2.146408 22 H 3.568054 4.480519 4.082279 5.097125 2.387400 23 H 4.082725 5.097254 3.567293 4.479914 3.544275 6 7 8 9 10 6 H 0.000000 7 C 3.756364 0.000000 8 H 4.859591 1.106595 0.000000 9 C 3.374441 1.456504 2.193458 0.000000 10 C 2.193552 2.389480 3.374477 1.353100 0.000000 11 C 2.418118 2.753542 3.621193 2.914205 2.543624 12 C 3.621436 1.902125 2.418169 2.544256 2.915000 13 H 4.323206 2.216319 2.505343 1.097354 2.158770 14 H 2.505553 3.418415 4.323199 2.158819 1.097351 15 C 4.434522 2.697228 2.931888 3.795271 4.181747 16 C 2.929658 3.649543 4.435596 4.181203 3.794075 17 O 4.083202 3.586902 4.085452 4.545187 4.544745 18 O 5.580534 3.268587 3.100795 4.551594 5.168377 19 O 3.097263 4.736420 5.581551 5.167207 4.549476 20 H 4.168096 2.146386 2.507872 3.434439 3.857763 21 H 2.507420 3.264808 4.168883 3.857870 3.434450 22 H 2.577381 3.543143 4.382444 3.310118 2.731154 23 H 4.383605 2.387260 2.576788 2.732536 3.311914 11 12 13 14 15 11 C 0.000000 12 C 1.495291 0.000000 13 H 3.784235 3.241434 0.000000 14 H 3.240638 3.785104 2.554292 0.000000 15 C 2.377373 1.497653 4.535522 5.137105 0.000000 16 C 1.497520 2.377486 5.136614 4.533834 2.280094 17 O 2.387602 2.387765 5.449696 5.448910 1.406903 18 O 3.588048 2.499160 5.161481 6.160935 1.221448 19 O 2.498947 3.588123 6.159735 5.158552 3.405957 20 H 3.370749 2.819177 4.322943 4.951258 2.440256 21 H 2.821108 3.371647 4.951364 4.322845 3.340950 22 H 1.101585 2.254124 3.999972 3.065354 3.291142 23 H 2.254150 1.101593 3.067034 4.002110 2.221201 16 17 18 19 20 16 C 0.000000 17 O 1.406866 0.000000 18 O 3.405883 2.230548 0.000000 19 O 1.221447 2.230628 4.433307 0.000000 20 H 3.340899 2.779711 2.721504 4.186746 0.000000 21 H 2.442096 2.780099 4.186260 2.723285 2.281678 22 H 2.221244 3.289373 4.475236 2.925805 4.450949 23 H 3.291074 3.289310 2.925849 4.475162 3.729062 21 22 23 21 H 0.000000 22 H 3.731205 0.000000 23 H 4.451983 2.586543 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): 1.2394545 0.8977935 0.6824416 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 472.4251587034 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.869150281715E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.74D-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=9.11D-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=3.44D-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 6 -0.000734620 -0.000013436 -0.003309719 2 1 0.001055934 -0.000452028 -0.001858466 3 6 -0.000696305 0.000002351 -0.003271253 4 1 0.001067412 0.000443983 -0.001859210 5 6 -0.043185943 0.013143851 -0.027817960 6 1 -0.000702951 0.000670550 -0.000660105 7 6 -0.043246132 -0.013149082 -0.027789971 8 1 -0.000709202 -0.000671067 -0.000658092 9 6 0.002949152 -0.003094332 -0.003181131 10 6 0.002990061 0.003121311 -0.003178346 11 6 0.036497787 -0.012316729 0.035222549 12 6 0.036523906 0.012307579 0.035188143 13 1 0.002102234 0.000757346 0.002884368 14 1 0.002108621 -0.000750404 0.002886634 15 6 0.004158657 0.000175450 0.002833386 16 6 0.004119739 -0.000171124 0.002840716 17 8 0.001276701 0.000011663 -0.007625945 18 8 -0.001787182 -0.001528225 -0.001509307 19 8 -0.001821616 0.001518379 -0.001496075 20 1 0.000393233 -0.000101773 0.001107883 21 1 0.000387819 0.000104548 0.001096282 22 1 -0.001373994 0.001933797 0.000079478 23 1 -0.001373311 -0.001942611 0.000076140 ------------------------------------------------------------------- Cartesian Forces: Max 0.043246132 RMS 0.012816378 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 = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002300703 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85716 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031548 -0.760168 1.443749 2 1 0 1.789998 -1.142400 2.176166 3 6 0 1.031140 0.762523 1.442787 4 1 0 1.788699 1.146117 2.175409 5 6 0 1.303066 -1.320505 0.068401 6 1 0 1.262226 -2.426452 0.021996 7 6 0 1.303365 1.321229 0.066956 8 1 0 1.263252 2.427154 0.019360 9 6 0 2.388109 0.675232 -0.671288 10 6 0 2.387944 -0.675741 -0.670620 11 6 0 -0.119932 -0.751860 -0.991706 12 6 0 -0.120439 0.752204 -0.991765 13 1 0 3.059074 1.279910 -1.293747 14 1 0 3.058625 -1.281281 -1.292541 15 6 0 -1.352212 1.139730 -0.228331 16 6 0 -1.351248 -1.140488 -0.228371 17 8 0 -2.007062 -0.000690 0.270137 18 8 0 -1.826179 2.215570 0.102925 19 8 0 -1.823905 -2.216859 0.103025 20 1 0 0.029706 1.141602 1.786776 21 1 0 0.030584 -1.139342 1.788970 22 1 0 0.045987 -1.284773 -1.943318 23 1 0 0.044543 1.285188 -1.943510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121509 0.000000 3 C 1.522692 2.177715 0.000000 4 H 2.177735 2.288518 1.121505 0.000000 5 C 1.509729 2.170598 2.510356 3.280174 0.000000 6 H 2.202520 2.562769 3.498801 4.204475 1.107673 7 C 2.510311 3.279489 1.509692 2.170665 2.641735 8 H 3.498799 4.203688 2.202502 2.562362 3.748191 9 C 2.893789 3.430673 2.513622 2.946982 2.389022 10 C 2.513462 2.946099 2.894134 3.431929 1.462475 11 C 2.693960 3.719647 3.089512 4.156417 1.863359 12 C 3.089672 4.156330 2.693192 3.719000 2.728816 13 H 3.970726 4.417968 3.445116 3.696863 3.420697 14 H 3.444980 3.696030 3.971128 4.419463 2.221642 15 C 3.476749 4.567626 2.935181 3.955165 3.631984 16 C 2.935702 3.955910 3.477067 4.567930 2.676912 17 O 3.344746 4.399331 3.344888 4.399208 3.569251 18 O 4.338137 5.352665 3.474312 4.301890 4.721990 19 O 3.474637 4.302635 4.338544 5.353064 3.253090 20 H 2.176715 2.909797 1.124677 1.801420 3.261323 21 H 1.124668 1.801518 2.176706 2.909231 2.147647 22 H 3.566338 4.475712 4.077703 5.090204 2.372454 23 H 4.078135 5.090337 3.565609 4.475144 3.524387 6 7 8 9 10 6 H 0.000000 7 C 3.748176 0.000000 8 H 4.853607 1.107675 0.000000 9 C 3.371750 1.462527 2.193519 0.000000 10 C 2.193615 2.389188 3.371789 1.350973 0.000000 11 C 2.396291 2.728413 3.611313 2.903365 2.529493 12 C 3.611554 1.863302 2.396337 2.530106 2.904159 13 H 4.323998 2.221651 2.503077 1.096944 2.159461 14 H 2.503293 3.420852 4.323996 2.159512 1.096941 15 C 4.428950 2.678101 2.925656 3.794993 4.180947 16 C 2.923462 3.632387 4.430017 4.180407 3.793827 17 O 4.078497 3.570389 4.080719 4.545402 4.544974 18 O 5.576124 3.255024 3.097795 4.553270 5.168837 19 O 3.094301 4.722202 5.577132 5.167670 4.551180 20 H 4.167081 2.147616 2.509589 3.438261 3.860416 21 H 2.509141 3.261858 4.167840 3.860502 3.438263 22 H 2.577814 3.523272 4.371755 3.308355 2.734126 23 H 4.372897 2.372321 2.577246 2.735489 3.310139 11 12 13 14 15 11 C 0.000000 12 C 1.504064 0.000000 13 H 3.784891 3.237123 0.000000 14 H 3.236359 3.785759 2.561191 0.000000 15 C 2.383142 1.500091 4.540287 5.142891 0.000000 16 C 1.499950 2.383263 5.142401 4.538641 2.280219 17 O 2.391184 2.391358 5.454485 5.453720 1.406363 18 O 3.593763 2.499867 5.166415 6.167382 1.221395 19 O 2.499636 3.593842 6.166186 5.163527 3.405728 20 H 3.365643 2.809708 4.322710 4.952465 2.443432 21 H 2.811576 3.366488 4.952543 4.322603 3.343023 22 H 1.103218 2.254424 4.009767 3.082128 3.282431 23 H 2.254450 1.103227 3.083767 4.011884 2.216737 16 17 18 19 20 16 C 0.000000 17 O 1.406322 0.000000 18 O 3.405649 2.229907 0.000000 19 O 1.221394 2.229995 4.432430 0.000000 20 H 3.343021 2.784501 2.726365 4.189290 0.000000 21 H 2.445225 2.784849 4.188765 2.728110 2.280946 22 H 2.216783 3.280741 4.465928 2.924517 4.449850 23 H 3.282352 3.280671 2.924570 4.465841 3.733078 21 22 23 21 H 0.000000 22 H 3.735152 0.000000 23 H 4.450837 2.569961 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): 1.2430909 0.9006813 0.6835541 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 472.7992071258 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000144 0.000000 0.000129 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) = -0.954760162445E-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=4.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.29D-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=3.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=7.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.73D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.92D-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 6 -0.001045152 0.000013995 -0.004265924 2 1 0.001159990 -0.000475611 -0.002114437 3 6 -0.001007877 -0.000026148 -0.004226301 4 1 0.001171498 0.000467403 -0.002115172 5 6 -0.044685635 0.014065462 -0.029626653 6 1 -0.000861423 0.000754977 -0.000766017 7 6 -0.044748790 -0.014072533 -0.029595901 8 1 -0.000868066 -0.000755561 -0.000763910 9 6 0.002346146 -0.002533864 -0.002753112 10 6 0.002389958 0.002563066 -0.002748748 11 6 0.038016038 -0.011923990 0.037329239 12 6 0.038041813 0.011913961 0.037291916 13 1 0.002116815 0.000795156 0.003088136 14 1 0.002123537 -0.000787664 0.003090472 15 6 0.004964707 0.000166076 0.003665864 16 6 0.004922287 -0.000160730 0.003671925 17 8 0.001205945 0.000012134 -0.008527086 18 8 -0.001957747 -0.001705474 -0.001866406 19 8 -0.001995269 0.001695347 -0.001852109 20 1 0.000450754 -0.000067801 0.001174932 21 1 0.000445472 0.000070487 0.001163029 22 1 -0.001092918 0.001994020 0.000374798 23 1 -0.001092082 -0.002002707 0.000371464 ------------------------------------------------------------------- Cartesian Forces: Max 0.044748790 RMS 0.013414545 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 = 0.001800915 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12248 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031133 -0.760157 1.442096 2 1 0 1.795045 -1.144420 2.166938 3 6 0 1.030738 0.762507 1.441149 4 1 0 1.793794 1.148103 2.166178 5 6 0 1.287286 -1.315473 0.057824 6 1 0 1.258346 -2.423244 0.018607 7 6 0 1.287563 1.316194 0.056390 8 1 0 1.259344 2.423944 0.015980 9 6 0 2.388822 0.674401 -0.672169 10 6 0 2.388673 -0.674899 -0.671499 11 6 0 -0.106485 -0.755936 -0.978360 12 6 0 -0.106982 0.756277 -0.978432 13 1 0 3.067978 1.283381 -1.280669 14 1 0 3.067558 -1.284719 -1.279453 15 6 0 -1.350349 1.139788 -0.226911 16 6 0 -1.349399 -1.140543 -0.226949 17 8 0 -2.006757 -0.000687 0.267796 18 8 0 -1.826710 2.215102 0.102391 19 8 0 -1.824446 -2.216394 0.102494 20 1 0 0.031660 1.141408 1.791766 21 1 0 0.032517 -1.139137 1.793910 22 1 0 0.042043 -1.276571 -1.941520 23 1 0 0.040602 1.276951 -1.941727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120989 0.000000 3 C 1.522665 2.178832 0.000000 4 H 2.178854 2.292524 1.120985 0.000000 5 C 1.513340 2.176106 2.509463 3.281907 0.000000 6 H 2.200865 2.557101 3.496347 4.201582 1.108843 7 C 2.509417 3.281246 1.513302 2.176173 2.631668 8 H 3.496339 4.200812 2.200849 2.556708 3.739756 9 C 2.893336 3.423626 2.513616 2.938480 2.388696 10 C 2.513458 2.937613 2.893684 3.424855 1.468094 11 C 2.674472 3.695895 3.074568 4.138181 1.824653 12 C 3.074709 4.138081 2.673727 3.695274 2.703693 13 H 3.967145 4.404608 3.439469 3.677309 3.422933 14 H 3.439335 3.676492 3.967550 4.406073 2.226797 15 C 3.473734 4.565262 2.931610 3.951275 3.614761 16 C 2.932122 3.951992 3.474076 4.565591 2.657782 17 O 3.344331 4.400973 3.344487 4.400882 3.552953 18 O 4.337539 5.354050 3.473803 4.301831 4.707857 19 O 3.474118 4.302531 4.337963 5.354465 3.239836 20 H 2.176503 2.911235 1.124569 1.801484 3.258744 21 H 1.124559 1.801578 2.176496 2.910695 2.149311 22 H 3.562842 4.468770 4.071585 5.081423 2.355743 23 H 4.072004 5.081558 3.562143 4.468239 3.503296 6 7 8 9 10 6 H 0.000000 7 C 3.739744 0.000000 8 H 4.847190 1.108846 0.000000 9 C 3.369058 1.468151 2.193211 0.000000 10 C 2.193307 2.388874 3.369101 1.349300 0.000000 11 C 2.374157 2.703295 3.600811 2.892434 2.515262 12 C 3.601050 1.824588 2.374198 2.515858 2.893227 13 H 4.324576 2.226810 2.500669 1.096532 2.160417 14 H 2.500890 3.423100 4.324578 2.160470 1.096529 15 C 4.422755 2.658939 2.918655 3.794237 4.179836 16 C 2.916497 3.615164 4.423814 4.179299 3.793103 17 O 4.073301 3.554070 4.075495 4.545371 4.544958 18 O 5.571252 3.241735 3.094319 4.554604 5.169184 19 O 3.090862 4.708069 5.572252 5.168020 4.552543 20 H 4.166005 2.149273 2.511080 3.441698 3.862921 21 H 2.510636 3.259259 4.166736 3.862983 3.441690 22 H 2.576111 3.502199 4.359753 3.305287 2.735258 23 H 4.360878 2.355615 2.575566 2.736600 3.307058 11 12 13 14 15 11 C 0.000000 12 C 1.512213 0.000000 13 H 3.785158 3.232578 0.000000 14 H 3.231844 3.786025 2.568100 0.000000 15 C 2.388648 1.502606 4.544517 5.148202 0.000000 16 C 1.502457 2.388777 5.147714 4.542914 2.280331 17 O 2.394649 2.394833 5.458893 5.458150 1.405806 18 O 3.599204 2.500763 5.170970 6.173500 1.221336 19 O 2.500515 3.599286 6.172308 5.168124 3.405471 20 H 3.360446 2.800276 4.321949 4.953298 2.446427 21 H 2.802079 3.361240 4.953348 4.321833 3.345076 22 H 1.104897 2.254377 4.018254 3.097119 3.273748 23 H 2.254404 1.104907 3.098717 4.020351 2.212272 16 17 18 19 20 16 C 0.000000 17 O 1.405761 0.000000 18 O 3.405385 2.229237 0.000000 19 O 1.221334 2.229332 4.431497 0.000000 20 H 3.345121 2.789625 2.731363 4.192088 0.000000 21 H 2.448176 2.789934 4.191525 2.733072 2.280546 22 H 2.212322 3.272085 4.456635 2.923190 4.447938 23 H 3.273659 3.272007 2.923251 4.456535 3.735963 21 22 23 21 H 0.000000 22 H 3.737970 0.000000 23 H 4.448879 2.553522 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): 1.2469162 0.9036729 0.6846922 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 473.1973052130 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.104358201548 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=6.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.03D-07 Max=6.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.65D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.43D-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 6 -0.001326899 0.000039894 -0.005185330 2 1 0.001246470 -0.000488271 -0.002344120 3 6 -0.001290562 -0.000053096 -0.005144791 4 1 0.001257991 0.000479922 -0.002344882 5 6 -0.045398629 0.014657570 -0.030819007 6 1 -0.001001185 0.000819296 -0.000861536 7 6 -0.045463648 -0.014665950 -0.030785559 8 1 -0.001008210 -0.000819928 -0.000859360 9 6 0.001747971 -0.002063565 -0.002309108 10 6 0.001794167 0.002095102 -0.002303482 11 6 0.038773762 -0.011425603 0.038805729 12 6 0.038798417 0.011413952 0.038765678 13 1 0.002094720 0.000822250 0.003257049 14 1 0.002101744 -0.000814229 0.003259460 15 6 0.005723983 0.000152625 0.004462650 16 6 0.005678689 -0.000146341 0.004467842 17 8 0.001133950 0.000012581 -0.009350032 18 8 -0.002093174 -0.001859282 -0.002216671 19 8 -0.002133803 0.001848973 -0.002201526 20 1 0.000505768 -0.000029183 0.001220032 21 1 0.000500558 0.000031796 0.001207879 22 1 -0.000821565 0.002028277 0.000641198 23 1 -0.000820515 -0.002036790 0.000637887 ------------------------------------------------------------------- Cartesian Forces: Max 0.045463648 RMS 0.013778761 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 = 0.000004393 at pt 28 Maximum DWI gradient std dev = 0.001494724 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38781 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030636 -0.760137 1.440168 2 1 0 1.800323 -1.146436 2.157005 3 6 0 1.030253 0.762483 1.439234 4 1 0 1.799120 1.150085 2.156242 5 6 0 1.271695 -1.310390 0.047142 6 1 0 1.254014 -2.419873 0.014917 7 6 0 1.271949 1.311109 0.045719 8 1 0 1.254982 2.420570 0.012299 9 6 0 2.389320 0.673738 -0.672879 10 6 0 2.389187 -0.674225 -0.672207 11 6 0 -0.093160 -0.759749 -0.964871 12 6 0 -0.093649 0.760085 -0.964957 13 1 0 3.076571 1.286879 -1.267201 14 1 0 3.076181 -1.288185 -1.265976 15 6 0 -1.348270 1.139840 -0.225251 16 6 0 -1.347337 -1.140593 -0.225287 17 8 0 -2.006476 -0.000684 0.265297 18 8 0 -1.827262 2.214607 0.101778 19 8 0 -1.825009 -2.215902 0.101885 20 1 0 0.033795 1.141381 1.796810 21 1 0 0.034631 -1.139099 1.798905 22 1 0 0.039223 -1.268399 -1.938700 23 1 0 0.037787 1.268744 -1.938920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120491 0.000000 3 C 1.522620 2.179948 0.000000 4 H 2.179971 2.296521 1.120487 0.000000 5 C 1.517040 2.181250 2.508589 3.283354 0.000000 6 H 2.199082 2.551203 3.493728 4.198453 1.110091 7 C 2.508541 3.282717 1.517001 2.181316 2.621500 8 H 3.493714 4.197700 2.199068 2.550825 3.731160 9 C 2.892575 3.415874 2.513158 2.929021 2.388364 10 C 2.513000 2.928171 2.892925 3.417076 1.473417 11 C 2.654644 3.671637 3.059243 4.119409 1.786115 12 C 3.059366 4.119296 2.653921 3.671043 2.678689 13 H 3.963077 4.390332 3.433250 3.656577 3.425038 14 H 3.433118 3.655776 3.963486 4.391766 2.231802 15 C 3.470263 4.562438 2.927504 3.946856 3.597505 16 C 2.928010 3.947545 3.470628 4.562792 2.638631 17 O 3.343822 4.402617 3.343991 4.402556 3.536853 18 O 4.336816 5.355366 3.473161 4.301706 4.693839 19 O 3.473465 4.302361 4.337257 5.355796 3.226844 20 H 2.176386 2.912811 1.124434 1.801565 3.256520 21 H 1.124424 1.801654 2.176382 2.912297 2.151358 22 H 3.557805 4.459949 4.064118 5.070980 2.337587 23 H 4.064523 5.071117 3.557136 4.459453 3.481222 6 7 8 9 10 6 H 0.000000 7 C 3.731152 0.000000 8 H 4.840443 1.110094 0.000000 9 C 3.366365 1.473480 2.192627 0.000000 10 C 2.192725 2.388554 3.366411 1.347963 0.000000 11 C 2.351781 2.678296 3.589815 2.881467 2.501002 12 C 3.590053 1.786044 2.351818 2.501580 2.882260 13 H 4.324992 2.231817 2.498112 1.096118 2.161584 14 H 2.498339 3.425219 4.324998 2.161639 1.096115 15 C 4.416006 2.639755 2.910948 3.793046 4.178419 16 C 2.908827 3.597909 4.417057 4.177887 3.791945 17 O 4.067673 3.537950 4.069839 4.545112 4.544714 18 O 5.565987 3.228709 3.090413 4.555649 5.169414 19 O 3.086997 4.694051 5.566978 5.168254 4.553618 20 H 4.164926 2.151314 2.512389 3.444786 3.865274 21 H 2.511948 3.257013 4.165628 3.865314 3.444769 22 H 2.572591 3.480143 4.346603 3.301084 2.734845 23 H 4.347710 2.337466 2.572066 2.736165 3.302843 11 12 13 14 15 11 C 0.000000 12 C 1.519834 0.000000 13 H 3.785140 3.227873 0.000000 14 H 3.227170 3.786006 2.575064 0.000000 15 C 2.393904 1.505142 4.548242 5.153074 0.000000 16 C 1.504987 2.394039 5.152589 4.546682 2.280433 17 O 2.397973 2.398166 5.462943 5.462221 1.405228 18 O 3.604392 2.501794 5.175168 6.179324 1.221273 19 O 2.501530 3.604477 6.178136 5.172365 3.405187 20 H 3.355190 2.790876 4.320628 4.953742 2.449253 21 H 2.792615 3.355934 4.953764 4.320502 3.347116 22 H 1.106613 2.254013 4.025648 3.110637 3.265066 23 H 2.254041 1.106623 3.112193 4.027726 2.207812 16 17 18 19 20 16 C 0.000000 17 O 1.405180 0.000000 18 O 3.405095 2.228535 0.000000 19 O 1.221271 2.228638 4.430510 0.000000 20 H 3.347210 2.795095 2.736510 4.195149 0.000000 21 H 2.450957 2.795365 4.194548 2.738182 2.280482 22 H 2.207864 3.263371 4.447319 2.921833 4.445346 23 H 3.264968 3.263286 2.921903 4.447208 3.737903 21 22 23 21 H 0.000000 22 H 3.739843 0.000000 23 H 4.446241 2.537144 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): 1.2509150 0.9067585 0.6858500 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 473.6176357915 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.113394989151 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=4.21D-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=4.75D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.68D-08 Max=8.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.22D-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 6 -0.001562765 0.000063186 -0.006031071 2 1 0.001314669 -0.000489450 -0.002540564 3 6 -0.001527265 -0.000077381 -0.005989836 4 1 0.001326169 0.000480990 -0.002541376 5 6 -0.045127157 0.014827696 -0.031246746 6 1 -0.001116368 0.000857400 -0.000942944 7 6 -0.045192603 -0.014836698 -0.031210761 8 1 -0.001123753 -0.000858048 -0.000940722 9 6 0.001176333 -0.001666632 -0.001856426 10 6 0.001224341 0.001700607 -0.001849797 11 6 0.038578142 -0.010769154 0.039478182 12 6 0.038600627 0.010755063 0.039435682 13 1 0.002041668 0.000838740 0.003390541 14 1 0.002048954 -0.000830219 0.003393032 15 6 0.006401178 0.000139845 0.005206022 16 6 0.006353625 -0.000132748 0.005210698 17 8 0.001060306 0.000012983 -0.010082055 18 8 -0.002196294 -0.001984484 -0.002550058 19 8 -0.002240039 0.001974082 -0.002534254 20 1 0.000557665 0.000012097 0.001243441 21 1 0.000552472 -0.000009547 0.001231108 22 1 -0.000575587 0.002038205 0.000865597 23 1 -0.000574319 -0.002046534 0.000862307 ------------------------------------------------------------------- Cartesian Forces: Max 0.045192603 RMS 0.013843825 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= -0.0026636737 Current lowest Hessian eigenvalue = 0.0002880630 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 = 0.001350459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65314 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030065 -0.760110 1.437953 2 1 0 1.805880 -1.148443 2.146294 3 6 0 1.029694 0.762451 1.437034 4 1 0 1.804724 1.152057 2.145528 5 6 0 1.256300 -1.305302 0.036395 6 1 0 1.249243 -2.416384 0.010906 7 6 0 1.256532 1.306018 0.034986 8 1 0 1.250181 2.417079 0.008298 9 6 0 2.389629 0.673202 -0.673434 10 6 0 2.389512 -0.673677 -0.672760 11 6 0 -0.080010 -0.763323 -0.951234 12 6 0 -0.080492 0.763654 -0.951335 13 1 0 3.084945 1.290445 -1.253184 14 1 0 3.084585 -1.291715 -1.251949 15 6 0 -1.345965 1.139888 -0.223336 16 6 0 -1.345048 -1.140639 -0.223371 17 8 0 -2.006215 -0.000680 0.262606 18 8 0 -1.827841 2.214081 0.101078 19 8 0 -1.825600 -2.215379 0.101189 20 1 0 0.036146 1.141528 1.801937 21 1 0 0.036961 -1.139236 1.803981 22 1 0 0.037324 -1.260174 -1.935014 23 1 0 0.035893 1.260486 -1.935248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120018 0.000000 3 C 1.522561 2.181062 0.000000 4 H 2.181087 2.300501 1.120013 0.000000 5 C 1.520783 2.185936 2.507736 3.284482 0.000000 6 H 2.197213 2.545074 3.490993 4.195109 1.111397 7 C 2.507686 3.283867 1.520743 2.186002 2.611320 8 H 3.490973 4.194374 2.197202 2.544710 3.722492 9 C 2.891497 3.407348 2.512263 2.918555 2.388048 10 C 2.512107 2.917721 2.891850 3.408523 1.478520 11 C 2.634482 3.646859 3.043559 4.100102 1.747821 12 C 3.043664 4.099979 2.633784 3.646293 2.653904 13 H 3.958476 4.375002 3.426385 3.634469 3.427078 14 H 3.426256 3.633685 3.958889 4.376404 2.236658 15 C 3.466322 4.559137 2.922848 3.941891 3.580251 16 C 2.923347 3.942552 3.466712 4.559517 2.619466 17 O 3.343227 4.404283 3.343410 4.404254 3.520967 18 O 4.335974 5.356623 3.472393 4.301534 4.679975 19 O 3.472688 4.302145 4.336433 5.357069 3.214116 20 H 2.176370 2.914534 1.124274 1.801675 3.254673 21 H 1.124263 1.801760 2.176368 2.914046 2.153769 22 H 3.551409 4.449421 4.055430 5.058990 2.318274 23 H 4.055820 5.059129 3.550770 4.448961 3.458329 6 7 8 9 10 6 H 0.000000 7 C 3.722487 0.000000 8 H 4.833463 1.111399 0.000000 9 C 3.363680 1.478588 2.191849 0.000000 10 C 2.191949 2.388250 3.363731 1.346880 0.000000 11 C 2.329214 2.653516 3.578417 2.870522 2.486790 12 C 3.578652 1.747747 2.329248 2.487349 2.871315 13 H 4.325310 2.236676 2.495396 1.095703 2.162937 14 H 2.495629 3.427272 4.325322 2.162994 1.095699 15 C 4.408747 2.620557 2.902557 3.791443 4.176696 16 C 2.900475 3.580656 4.409789 4.176169 3.790375 17 O 4.061648 3.522043 4.063784 4.544637 4.544255 18 O 5.560376 3.215945 3.086103 4.556449 5.169530 19 O 3.082728 4.680187 5.561359 5.168374 4.554449 20 H 4.163909 2.153721 2.513573 3.447560 3.867484 21 H 2.513136 3.255144 4.164583 3.867501 3.447533 22 H 2.567523 3.457269 4.332398 3.295886 2.733140 23 H 4.333487 2.318158 2.567016 2.734437 3.297633 11 12 13 14 15 11 C 0.000000 12 C 1.526978 0.000000 13 H 3.784981 3.223138 0.000000 14 H 3.222467 3.785845 2.582160 0.000000 15 C 2.398894 1.507632 4.551507 5.157568 0.000000 16 C 1.507472 2.399035 5.157085 4.549994 2.280528 17 O 2.401103 2.401305 5.466675 5.465976 1.404623 18 O 3.609323 2.502906 5.179054 6.184918 1.221204 19 O 2.502627 3.609411 6.183735 5.176297 3.404876 20 H 3.349911 2.781529 4.318694 4.953773 2.451931 21 H 2.783200 3.350605 4.953768 4.318560 3.349165 22 H 1.108355 2.253306 4.032189 3.123039 3.256321 23 H 2.253336 1.108365 3.124552 4.034247 2.203343 16 17 18 19 20 16 C 0.000000 17 O 1.404572 0.000000 18 O 3.404777 2.227796 0.000000 19 O 1.221202 2.227906 4.429460 0.000000 20 H 3.349307 2.800967 2.741850 4.198507 0.000000 21 H 2.453590 2.801198 4.197869 2.743486 2.280765 22 H 2.203398 3.254521 4.437900 2.920449 4.442182 23 H 3.256214 3.254429 2.920526 4.437777 3.739079 21 22 23 21 H 0.000000 22 H 3.740950 0.000000 23 H 4.443028 2.520660 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): 1.2550823 0.9099322 0.6870217 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 474.0593008036 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.122370954349 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.36D-08 Max=8.46D-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=1.92D-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 6 -0.001732074 0.000081775 -0.006764334 2 1 0.001362702 -0.000476967 -0.002693578 3 6 -0.001697310 -0.000096874 -0.006722642 4 1 0.001374130 0.000468432 -0.002694448 5 6 -0.043595314 0.014457944 -0.030716839 6 1 -0.001200737 0.000861355 -0.001006159 7 6 -0.043659530 -0.014466746 -0.030678716 8 1 -0.001208442 -0.000861975 -0.001003913 9 6 0.000649512 -0.001324764 -0.001393061 10 6 0.000698666 0.001361278 -0.001385661 11 6 0.037169487 -0.009870011 0.039111014 12 6 0.037188560 0.009852590 0.039066544 13 1 0.001960257 0.000842324 0.003483432 14 1 0.001967746 -0.000833345 0.003486003 15 6 0.006954848 0.000132733 0.005879236 16 6 0.006905757 -0.000125051 0.005883723 17 8 0.000973480 0.000013328 -0.010700341 18 8 -0.002270466 -0.002072470 -0.002855213 19 8 -0.002317350 0.002062103 -0.002838931 20 1 0.000605650 0.000054645 0.001243757 21 1 0.000600422 -0.000052151 0.001231336 22 1 -0.000365727 0.002020503 0.001036036 23 1 -0.000364268 -0.002028655 0.001032755 ------------------------------------------------------------------- Cartesian Forces: Max 0.043659530 RMS 0.013523357 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 = 0.001362870 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91847 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029427 -0.760076 1.435417 2 1 0 1.811812 -1.150440 2.134652 3 6 0 1.029068 0.762411 1.434513 4 1 0 1.810705 1.154018 2.133882 5 6 0 1.241130 -1.300263 0.025624 6 1 0 1.244013 -2.412832 0.006523 7 6 0 1.241339 1.300976 0.024228 8 1 0 1.244917 2.413524 0.003924 9 6 0 2.389769 0.672764 -0.673840 10 6 0 2.389671 -0.673225 -0.673163 11 6 0 -0.067113 -0.766660 -0.937430 12 6 0 -0.067589 0.766984 -0.937547 13 1 0 3.093242 1.294134 -1.238351 14 1 0 3.092914 -1.295365 -1.237104 15 6 0 -1.343403 1.139939 -0.221122 16 6 0 -1.342504 -1.140687 -0.221155 17 8 0 -2.005972 -0.000677 0.259667 18 8 0 -1.828458 2.213519 0.100275 19 8 0 -1.826230 -2.214819 0.100391 20 1 0 0.038775 1.141865 1.807208 21 1 0 0.039568 -1.139562 1.809198 22 1 0 0.036153 -1.251775 -1.930577 23 1 0 0.034728 1.252053 -1.930826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119571 0.000000 3 C 1.522487 2.182174 0.000000 4 H 2.182201 2.304458 1.119566 0.000000 5 C 1.524513 2.190006 2.506903 3.285219 0.000000 6 H 2.195311 2.538693 3.488198 4.191564 1.112736 7 C 2.506850 3.284626 1.524472 2.190071 2.601240 8 H 3.488172 4.190848 2.195302 2.538345 3.713853 9 C 2.890074 3.397901 2.510915 2.906927 2.387772 10 C 2.510760 2.906110 2.890430 3.399046 1.483451 11 C 2.613972 3.621510 3.027505 4.080216 1.709885 12 C 3.027592 4.080082 2.613302 3.620975 2.629440 13 H 3.953245 4.358343 3.418734 3.610608 3.429118 14 H 3.418608 3.609842 3.953661 4.359711 2.241341 15 C 3.461864 4.555314 2.917580 3.936323 3.563044 16 C 2.918073 3.936957 3.462278 4.555721 2.600294 17 O 3.342562 4.406018 3.342758 4.406021 3.505335 18 O 4.335017 5.357843 3.471507 4.301350 4.666327 19 O 3.471793 4.301915 4.335494 5.358306 3.201671 20 H 2.176465 2.916427 1.124085 1.801832 3.253259 21 H 1.124074 1.801913 2.176466 2.915966 2.156551 22 H 3.543767 4.437265 4.045573 5.045464 2.298052 23 H 4.045947 5.045603 3.543158 4.436841 3.434737 6 7 8 9 10 6 H 0.000000 7 C 3.713851 0.000000 8 H 4.826357 1.112739 0.000000 9 C 3.361034 1.483523 2.190958 0.000000 10 C 2.191058 2.387988 3.361090 1.345988 0.000000 11 C 2.306509 2.629059 3.566671 2.859666 2.472722 12 C 3.566903 1.709811 2.306542 2.473263 2.860459 13 H 4.325616 2.241360 2.492505 1.095285 2.164475 14 H 2.492744 3.429326 4.325633 2.164535 1.095281 15 C 4.400991 2.601350 2.893452 3.789430 4.174654 16 C 2.891412 3.563450 4.402025 4.174133 3.788398 17 O 4.055241 3.506388 4.057345 4.543951 4.543585 18 O 5.554457 3.203463 3.081383 4.557041 5.169536 19 O 3.078054 4.666540 5.555430 5.168386 4.555076 20 H 4.163044 2.156500 2.514702 3.450047 3.869561 21 H 2.514267 3.253705 4.163689 3.869554 3.450010 22 H 2.561120 3.433698 4.317155 3.289795 2.730359 23 H 4.318226 2.297943 2.560631 2.731631 3.291529 11 12 13 14 15 11 C 0.000000 12 C 1.533643 0.000000 13 H 3.784874 3.218575 0.000000 14 H 3.217935 3.785736 2.589500 0.000000 15 C 2.403566 1.509987 4.554377 5.161766 0.000000 16 C 1.509823 2.403712 5.161287 4.552912 2.280625 17 O 2.403943 2.404153 5.470153 5.469477 1.403980 18 O 3.613949 2.504036 5.182694 6.190376 1.221126 19 O 2.503743 3.614039 6.189199 5.179987 3.404539 20 H 3.344655 2.772278 4.316061 4.953351 2.454494 21 H 2.773878 3.345296 4.953318 4.315918 3.351258 22 H 1.110109 2.252168 4.038147 3.134740 3.247415 23 H 2.252201 1.110119 3.136208 4.040184 2.198841 16 17 18 19 20 16 C 0.000000 17 O 1.403924 0.000000 18 O 3.404433 2.227011 0.000000 19 O 1.221123 2.227129 4.428338 0.000000 20 H 3.351452 2.807360 2.747475 4.202237 0.000000 21 H 2.456106 2.807550 4.201558 2.749073 2.281429 22 H 2.198899 3.245410 4.428249 2.919032 4.438531 23 H 3.247298 3.245312 2.919118 4.428115 3.739660 21 22 23 21 H 0.000000 22 H 3.741460 0.000000 23 H 4.439327 2.503829 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): 1.2594276 0.9131934 0.6882003 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 474.5224909401 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.131012250804 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.49D-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=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.12D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.62D-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 6 -0.001806347 0.000091721 -0.007338055 2 1 0.001386691 -0.000446695 -0.002787787 3 6 -0.001772239 -0.000107582 -0.007296240 4 1 0.001397976 0.000438133 -0.002788717 5 6 -0.040491558 0.013417045 -0.029016580 6 1 -0.001245994 0.000821440 -0.001045869 7 6 -0.040552836 -0.013424793 -0.028977172 8 1 -0.001253964 -0.000821986 -0.001043631 9 6 0.000189269 -0.001022073 -0.000911315 10 6 0.000238754 0.001061234 -0.000903380 11 6 0.034262000 -0.008633719 0.037430565 12 6 0.034276475 0.008612093 0.037385107 13 1 0.001850564 0.000827841 0.003525013 14 1 0.001858178 -0.000818464 0.003527662 15 6 0.007330772 0.000136783 0.006460855 16 6 0.007280984 -0.000128839 0.006465469 17 8 0.000849088 0.000013586 -0.011166738 18 8 -0.002319389 -0.002109243 -0.003117125 19 8 -0.002369401 0.002099064 -0.003100555 20 1 0.000648468 0.000097261 0.001217495 21 1 0.000643154 -0.000094821 0.001205114 22 1 -0.000201116 0.001967091 0.001139578 23 1 -0.000199527 -0.001975076 0.001136303 ------------------------------------------------------------------- Cartesian Forces: Max 0.040552836 RMS 0.012722395 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 = 0.000008429 at pt 19 Maximum DWI gradient std dev = 0.001560107 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18380 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028732 -0.760038 1.432488 2 1 0 1.818293 -1.152413 2.121804 3 6 0 1.028387 0.762367 1.431599 4 1 0 1.817238 1.155952 2.121030 5 6 0 1.226250 -1.295356 0.014870 6 1 0 1.238256 -2.409291 0.001663 7 6 0 1.226436 1.296066 0.013489 8 1 0 1.239122 2.409980 -0.000926 9 6 0 2.389758 0.672402 -0.674084 10 6 0 2.389678 -0.672847 -0.673404 11 6 0 -0.054597 -0.769720 -0.923428 12 6 0 -0.055068 0.770034 -0.923563 13 1 0 3.101675 1.298023 -1.222265 14 1 0 3.101382 -1.299210 -1.221005 15 6 0 -1.340529 1.139998 -0.218522 16 6 0 -1.339649 -1.140743 -0.218553 17 8 0 -2.005756 -0.000673 0.256378 18 8 0 -1.829138 2.212909 0.099338 19 8 0 -1.826925 -2.214212 0.099458 20 1 0 0.041794 1.142428 1.812723 21 1 0 0.042563 -1.140114 1.814657 22 1 0 0.035521 -1.243032 -1.925467 23 1 0 0.034104 1.243273 -1.925731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119161 0.000000 3 C 1.522405 2.183281 0.000000 4 H 2.183311 2.308365 1.119156 0.000000 5 C 1.528143 2.193199 2.506092 3.285436 0.000000 6 H 2.193444 2.532031 3.485423 4.187827 1.114078 7 C 2.506034 3.284864 1.528101 2.193264 2.591422 8 H 3.485391 4.187131 2.193438 2.531700 3.705392 9 C 2.888238 3.387257 2.509049 2.893832 2.387567 10 C 2.508895 2.893035 2.888596 3.388370 1.488222 11 C 2.593074 3.595499 3.011029 4.059643 1.672502 12 C 3.011099 4.059500 2.592435 3.594997 2.605430 13 H 3.947203 4.339873 3.410051 3.584353 3.431229 14 H 3.409928 3.583607 3.947622 4.341203 2.245779 15 C 3.456785 4.550871 2.911575 3.930044 3.545951 16 C 2.912061 3.930650 3.457227 4.551306 2.581130 17 O 3.341854 4.407910 3.342064 4.407946 3.490042 18 O 4.333950 5.359060 3.470511 4.301216 4.653005 19 O 3.470788 4.301734 4.334446 5.359541 3.189566 20 H 2.176695 2.918523 1.123863 1.802064 3.252384 21 H 1.123851 1.802140 2.176698 2.918091 2.159733 22 H 3.534913 4.423447 4.034513 5.030285 2.277164 23 H 4.034870 5.030426 3.534337 4.423061 3.410539 6 7 8 9 10 6 H 0.000000 7 C 3.705394 0.000000 8 H 4.819272 1.114080 0.000000 9 C 3.358485 1.488298 2.190042 0.000000 10 C 2.190143 2.387796 3.358546 1.345249 0.000000 11 C 2.283737 2.605058 3.554604 2.848992 2.458938 12 C 3.554833 1.672432 2.283771 2.459460 2.849784 13 H 4.326026 2.245799 2.489422 1.094865 2.166221 14 H 2.489666 3.431451 4.326049 2.166283 1.094861 15 C 4.392728 2.582150 2.883540 3.786980 4.172262 16 C 2.881545 3.546361 4.393752 4.171747 3.785987 17 O 4.048448 3.491073 4.050517 4.543053 4.542704 18 O 5.548259 3.191318 3.076217 4.557459 5.169442 19 O 3.072939 4.653220 5.549223 5.168300 4.555532 20 H 4.162471 2.159682 2.515871 3.452255 3.871513 21 H 2.515440 3.252804 4.163083 3.871481 3.452207 22 H 2.553539 3.409523 4.300815 3.282876 2.726689 23 H 4.301866 2.277064 2.553067 2.727933 3.284596 11 12 13 14 15 11 C 0.000000 12 C 1.539754 0.000000 13 H 3.785091 3.214501 0.000000 14 H 3.213894 3.785950 2.597233 0.000000 15 C 2.407807 1.512073 4.556934 5.165780 0.000000 16 C 1.511909 2.407957 5.165305 4.555522 2.280740 17 O 2.406325 2.406540 5.473467 5.472817 1.403277 18 O 3.618166 2.505103 5.186190 6.195831 1.221030 19 O 2.504796 3.618256 6.194663 5.183538 3.404176 20 H 3.339480 2.763209 4.312567 4.952392 2.456986 21 H 2.764732 3.340067 4.952330 4.312416 3.353456 22 H 1.111857 2.250433 4.043853 3.146256 3.238209 23 H 2.250470 1.111867 3.147674 4.045869 2.194275 16 17 18 19 20 16 C 0.000000 17 O 1.403217 0.000000 18 O 3.404062 2.226163 0.000000 19 O 1.221027 2.226289 4.427122 0.000000 20 H 3.353705 2.814489 2.753545 4.206474 0.000000 21 H 2.458547 2.814635 4.205752 2.755100 2.282543 22 H 2.194336 3.235848 4.418180 2.917570 4.434470 23 H 3.238083 3.235743 2.917665 4.418034 3.739822 21 22 23 21 H 0.000000 22 H 3.741546 0.000000 23 H 4.435212 2.486305 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): 1.2639786 0.9165464 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 475.0085275133 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.138986172950 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.93D-08 Max=8.68D-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 6 -0.001743702 0.000086224 -0.007688562 2 1 0.001379472 -0.000392153 -0.002799724 3 6 -0.001710209 -0.000102662 -0.007647158 4 1 0.001390507 0.000383639 -0.002800723 5 6 -0.035523105 0.011581052 -0.025951421 6 1 -0.001239981 0.000726952 -0.001054484 7 6 -0.035580012 -0.011587001 -0.025912258 8 1 -0.001248148 -0.000727378 -0.001052297 9 6 -0.000173098 -0.000745229 -0.000399082 10 6 -0.000124295 0.000787153 -0.000390856 11 6 0.029601474 -0.006982119 0.034154797 12 6 0.029610541 0.006955594 0.034110044 13 1 0.001710071 0.000786120 0.003496905 14 1 0.001717700 -0.000776430 0.003499618 15 6 0.007452159 0.000157994 0.006917149 16 6 0.007402793 -0.000150249 0.006922211 17 8 0.000644987 0.000013683 -0.011418247 18 8 -0.002347359 -0.002071928 -0.003313344 19 8 -0.002400484 0.002062174 -0.003296681 20 1 0.000683987 0.000138439 0.001158339 21 1 0.000678537 -0.000136052 0.001146174 22 1 -0.000091736 0.001864592 0.001161424 23 1 -0.000090101 -0.001872413 0.001158178 ------------------------------------------------------------------- Cartesian Forces: Max 0.035580012 RMS 0.011354705 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 = 0.000009802 at pt 19 Maximum DWI gradient std dev = 0.001993781 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44911 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028004 -0.760001 1.429025 2 1 0 1.825625 -1.154315 2.107290 3 6 0 1.027673 0.762322 1.428155 4 1 0 1.824628 1.157809 2.106511 5 6 0 1.211800 -1.290720 0.004191 6 1 0 1.231845 -2.405888 -0.003863 7 6 0 1.211963 1.291428 0.002828 8 1 0 1.232668 2.406575 -0.006440 9 6 0 2.389609 0.672104 -0.674121 10 6 0 2.389551 -0.672530 -0.673437 11 6 0 -0.042690 -0.772409 -0.909187 12 6 0 -0.043159 0.772711 -0.909341 13 1 0 3.110586 1.302208 -1.204202 14 1 0 3.110334 -1.303343 -1.202928 15 6 0 -1.337247 1.140080 -0.215366 16 6 0 -1.336389 -1.140822 -0.215394 17 8 0 -2.005602 -0.000668 0.252563 18 8 0 -1.829928 2.212240 0.098211 19 8 0 -1.827733 -2.213546 0.098337 20 1 0 0.045410 1.143292 1.818647 21 1 0 0.046150 -1.140965 1.820517 22 1 0 0.035199 -1.233699 -1.919728 23 1 0 0.033791 1.233900 -1.920010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118806 0.000000 3 C 1.522323 2.184365 0.000000 4 H 2.184398 2.312124 1.118800 0.000000 5 C 1.531534 2.195088 2.505307 3.284906 0.000000 6 H 2.191726 2.525069 3.482803 4.183898 1.115376 7 C 2.505243 3.284357 1.531494 2.195153 2.582149 8 H 3.482765 4.183227 2.191724 2.524757 3.697370 9 C 2.885848 3.374927 2.506506 2.878720 2.387472 10 C 2.506354 2.877946 2.886209 3.376003 1.492795 11 C 2.571726 3.568696 2.994035 4.038199 1.636048 12 C 2.994086 4.038050 2.571123 3.568234 2.582095 13 H 3.940018 4.318751 3.399898 3.554625 3.433493 14 H 3.399779 3.553903 3.940438 4.320035 2.249828 15 C 3.450904 4.545628 2.904601 3.922866 3.529113 16 C 2.905080 3.923440 3.451376 4.546095 2.562022 17 O 3.341169 4.410126 3.341396 4.410199 3.475284 18 O 4.332789 5.360332 3.469423 4.301264 4.640225 19 O 3.469691 4.301731 4.333307 5.360834 3.177929 20 H 2.177113 2.920870 1.123594 1.802413 3.252251 21 H 1.123582 1.802484 2.177117 2.920469 2.163379 22 H 3.524797 4.407811 4.022117 5.013179 2.255905 23 H 4.022454 5.013321 3.524258 4.407466 3.385848 6 7 8 9 10 6 H 0.000000 7 C 3.697375 0.000000 8 H 4.812464 1.115378 0.000000 9 C 3.356143 1.492874 2.189223 0.000000 10 C 2.189324 2.387715 3.356211 1.344635 0.000000 11 C 2.261041 2.581734 3.542236 2.838654 2.445680 12 C 3.542459 1.635986 2.261079 2.446183 2.839445 13 H 4.326714 2.249846 2.486129 1.094451 2.168223 14 H 2.486379 3.433730 4.326743 2.168288 1.094447 15 C 4.383931 2.563003 2.872651 3.784034 4.169462 16 C 2.870708 3.529526 4.384945 4.168956 3.783085 17 O 4.041274 3.476291 4.043302 4.541943 4.541612 18 O 5.541839 3.179637 3.070540 4.557742 5.169269 19 O 3.067321 4.640444 5.542793 5.168138 4.555859 20 H 4.162433 2.163328 2.517223 3.454154 3.873331 21 H 2.516796 3.252637 4.163009 3.873273 3.454094 22 H 2.544902 3.384858 4.283247 3.275190 2.722338 23 H 4.284275 2.255816 2.544450 2.723552 3.276893 11 12 13 14 15 11 C 0.000000 12 C 1.545121 0.000000 13 H 3.786056 3.211451 0.000000 14 H 3.210878 3.786913 2.605551 0.000000 15 C 2.411406 1.513680 4.559309 5.169775 0.000000 16 C 1.513516 2.411558 5.169305 4.557958 2.280901 17 O 2.407959 2.408177 5.476771 5.476149 1.402484 18 O 3.621768 2.505983 5.189712 6.201490 1.220898 19 O 2.505665 3.621858 6.200333 5.187125 3.403791 20 H 3.334480 2.754468 4.307920 4.950727 2.459463 21 H 2.755905 3.335005 4.950635 4.307762 3.355856 22 H 1.113575 2.247822 4.049791 3.158339 3.228511 23 H 2.247863 1.113583 3.159702 4.051781 2.189602 16 17 18 19 20 16 C 0.000000 17 O 1.402419 0.000000 18 O 3.403667 2.225230 0.000000 19 O 1.220895 2.225366 4.425787 0.000000 20 H 3.356169 2.822749 2.760334 4.211472 0.000000 21 H 2.460965 2.822843 4.210700 2.761842 2.284258 22 H 2.189665 3.225536 4.407411 2.916025 4.430084 23 H 3.228376 3.225423 2.916130 4.407253 3.739773 21 22 23 21 H 0.000000 22 H 3.741410 0.000000 23 H 4.430765 2.467600 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): 1.2687883 0.9199977 0.6905282 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 475.5195133930 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.145915273444 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.75D-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=2.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.76D-08 Max=8.67D-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=1.34D-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 6 -0.001479674 0.000054457 -0.007721279 2 1 0.001328078 -0.000304077 -0.002692796 3 6 -0.001446841 -0.000071201 -0.007681206 4 1 0.001338707 0.000295726 -0.002693899 5 6 -0.028507978 0.008873541 -0.021411572 6 1 -0.001164311 0.000568578 -0.001020561 7 6 -0.028559750 -0.008877293 -0.021375096 8 1 -0.001172602 -0.000568860 -0.001018483 9 6 -0.000387943 -0.000482433 0.000160038 10 6 -0.000341128 0.000527246 0.000168249 11 6 0.023067022 -0.004897125 0.029041391 12 6 0.023070709 0.004865448 0.029000008 13 1 0.001532366 0.000701521 0.003368354 14 1 0.001539854 -0.000691640 0.003371092 15 6 0.007202387 0.000202269 0.007187897 16 6 0.007154962 -0.000195415 0.007193763 17 8 0.000290263 0.000013511 -0.011347278 18 8 -0.002360129 -0.001922106 -0.003406463 19 8 -0.002416284 0.001913166 -0.003389958 20 1 0.000708402 0.000175437 0.001055625 21 1 0.000702760 -0.000173117 0.001043931 22 1 -0.000050232 0.001692707 0.001085688 23 1 -0.000048638 -0.001700339 0.001082552 ------------------------------------------------------------------- Cartesian Forces: Max 0.029041391 RMS 0.009373215 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 = 0.000010736 at pt 19 Maximum DWI gradient std dev = 0.002864639 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.71437 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027317 -0.759982 1.424765 2 1 0 1.834361 -1.155988 2.090351 3 6 0 1.027005 0.762293 1.423917 4 1 0 1.833434 1.159429 2.089565 5 6 0 1.198111 -1.286643 -0.006305 6 1 0 1.224601 -2.402888 -0.010395 7 6 0 1.198245 1.287349 -0.007649 8 1 0 1.225369 2.403574 -0.012960 9 6 0 2.389354 0.671871 -0.673825 10 6 0 2.389321 -0.672270 -0.673137 11 6 0 -0.031859 -0.774534 -0.894683 12 6 0 -0.032326 0.774816 -0.894859 13 1 0 3.120587 1.306792 -1.182889 14 1 0 3.120385 -1.307862 -1.181597 15 6 0 -1.333403 1.140215 -0.211317 16 6 0 -1.332571 -1.140953 -0.211342 17 8 0 -2.005616 -0.000662 0.247892 18 8 0 -1.830929 2.211500 0.096786 19 8 0 -1.828758 -2.212810 0.096920 20 1 0 0.050029 1.144614 1.825235 21 1 0 0.050732 -1.142272 1.827028 22 1 0 0.034793 -1.223435 -1.913398 23 1 0 0.033395 1.223586 -1.913701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118546 0.000000 3 C 1.522275 2.185352 0.000000 4 H 2.185387 2.315417 1.118540 0.000000 5 C 1.534439 2.194960 2.504586 3.283226 0.000000 6 H 2.190376 2.517876 3.480613 4.179786 1.116567 7 C 2.504514 3.282703 1.534401 2.195025 2.573992 8 H 3.480569 4.179147 2.190380 2.517588 3.690323 9 C 2.882608 3.360023 2.502937 2.860609 2.387555 10 C 2.502787 2.859865 2.882969 3.361050 1.497031 11 C 2.549883 3.541004 2.976396 4.015627 1.601342 12 C 2.976425 4.015470 2.549325 3.540589 2.559906 13 H 3.931055 4.293456 3.387477 3.519579 3.436011 14 H 3.387363 3.518887 3.931474 4.294679 2.253198 15 C 3.443909 4.539268 2.896263 3.914497 3.512866 16 C 2.896732 3.915031 3.444418 4.539770 2.543150 17 O 3.340701 4.413033 3.340947 4.413148 3.461535 18 O 4.331605 5.361774 3.468322 4.301810 4.628467 19 O 3.468580 4.302218 4.332152 5.362301 3.167077 20 H 2.177832 2.923508 1.123257 1.802948 3.253250 21 H 1.123245 1.803014 2.177837 2.923144 2.167586 22 H 3.513293 4.390102 4.008151 4.993682 2.234794 23 H 4.008463 4.993824 3.512797 4.389806 3.360948 6 7 8 9 10 6 H 0.000000 7 C 3.690332 0.000000 8 H 4.806463 1.116567 0.000000 9 C 3.354240 1.497112 2.188698 0.000000 10 C 2.188798 2.387812 3.354316 1.344141 0.000000 11 C 2.238793 2.559560 3.529650 2.828981 2.433444 12 C 3.529865 1.601292 2.238837 2.433924 2.829770 13 H 4.327959 2.253213 2.482644 1.094063 2.170550 14 H 2.482899 3.436262 4.327997 2.170618 1.094058 15 C 4.374624 2.544086 2.860548 3.780500 4.166180 16 C 2.858669 3.513285 4.375624 4.165687 3.779603 17 O 4.033820 3.462514 4.035797 4.540664 4.540355 18 O 5.535371 3.168731 3.064293 4.557969 5.169083 19 O 3.061152 4.628692 5.536313 5.167968 4.556143 20 H 4.163404 2.167541 2.519000 3.455608 3.874948 21 H 2.518581 3.253595 4.163934 3.874859 3.455536 22 H 2.535384 3.359991 4.264309 3.266907 2.717689 23 H 4.265309 2.234721 2.534954 2.718865 3.268587 11 12 13 14 15 11 C 0.000000 12 C 1.549351 0.000000 13 H 3.788522 3.210424 0.000000 14 H 3.209890 3.789374 2.614654 0.000000 15 C 2.413974 1.514446 4.561769 5.174046 0.000000 16 C 1.514289 2.414126 5.173585 4.560490 2.281168 17 O 2.408334 2.408552 5.480377 5.479790 1.401550 18 O 3.624371 2.506470 5.193609 6.207711 1.220701 19 O 2.506145 3.624459 6.206571 5.191103 3.403404 20 H 3.329833 2.746351 4.301562 4.948006 2.462001 21 H 2.747684 3.330284 4.947881 4.301397 3.358634 22 H 1.115229 2.243867 4.056824 3.172307 3.218056 23 H 2.243911 1.115237 3.173605 4.058782 2.184765 16 17 18 19 20 16 C 0.000000 17 O 1.401481 0.000000 18 O 3.403270 2.224188 0.000000 19 O 1.220698 2.224335 4.424310 0.000000 20 H 3.359024 2.832904 2.768353 4.217726 0.000000 21 H 2.463429 2.832933 4.216891 2.769804 2.286887 22 H 2.184830 3.213972 4.395514 2.914286 4.425524 23 H 3.217908 3.213850 2.914401 4.395341 3.739806 21 22 23 21 H 0.000000 22 H 3.741341 0.000000 23 H 4.426131 2.447022 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): 1.2739393 0.9235371 0.6916048 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 476.0558570004 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.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) = -0.151419450758 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=5.82D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.57D-08 Max=8.55D-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 6 -0.000912555 -0.000018623 -0.007282514 2 1 0.001208689 -0.000171360 -0.002408890 3 6 -0.000880622 0.000001964 -0.007245420 4 1 0.001218658 0.000163362 -0.002410210 5 6 -0.019581314 0.005362337 -0.015518147 6 1 -0.000991375 0.000345509 -0.000926312 7 6 -0.019628160 -0.005364132 -0.015487677 8 1 -0.000999703 -0.000345660 -0.000924416 9 6 -0.000369578 -0.000223213 0.000783875 10 6 -0.000326501 0.000271007 0.000791659 11 6 0.014897969 -0.002515183 0.022000825 12 6 0.014897622 0.002478910 0.021966522 13 1 0.001303055 0.000547281 0.003086569 14 1 0.001310157 -0.000537394 0.003089245 15 6 0.006391837 0.000272632 0.007153297 16 6 0.006348610 -0.000267717 0.007160311 17 8 -0.000336112 0.000012854 -0.010758181 18 8 -0.002366128 -0.001594041 -0.003327367 19 8 -0.002425075 0.001586596 -0.003311327 20 1 0.000714383 0.000201943 0.000891436 21 1 0.000708482 -0.000199730 0.000880592 22 1 -0.000091901 0.001420959 0.000899485 23 1 -0.000090436 -0.001428301 0.000896643 ------------------------------------------------------------------- Cartesian Forces: Max 0.022000825 RMS 0.006838423 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 = 0.000010613 at pt 19 Maximum DWI gradient std dev = 0.004668638 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 3.97946 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026972 -0.760030 1.419205 2 1 0 1.845533 -1.156921 2.069903 3 6 0 1.026686 0.762328 1.418384 4 1 0 1.844701 1.160289 2.069104 5 6 0 1.186053 -1.283798 -0.016362 6 1 0 1.216428 -2.400923 -0.018543 7 6 0 1.186151 1.284503 -0.017685 8 1 0 1.217115 2.401608 -0.021091 9 6 0 2.389126 0.671722 -0.672827 10 6 0 2.389127 -0.672081 -0.672132 11 6 0 -0.023155 -0.775714 -0.880104 12 6 0 -0.023623 0.775965 -0.880303 13 1 0 3.132900 1.311723 -1.156062 14 1 0 3.132764 -1.312700 -1.154745 15 6 0 -1.328823 1.140470 -0.205677 16 6 0 -1.328023 -1.141206 -0.205696 17 8 0 -2.006180 -0.000655 0.241729 18 8 0 -1.832397 2.210723 0.094857 19 8 0 -1.830263 -2.212036 0.094999 20 1 0 0.056527 1.146725 1.832814 21 1 0 0.057175 -1.144360 1.834507 22 1 0 0.033316 -1.211890 -1.906608 23 1 0 0.031931 1.211972 -1.906937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118468 0.000000 3 C 1.522359 2.185979 0.000000 4 H 2.186018 2.317210 1.118462 0.000000 5 C 1.536390 2.191692 2.504102 3.279718 0.000000 6 H 2.189873 2.510960 3.479501 4.175552 1.117541 7 C 2.504018 3.279231 1.536356 2.191759 2.568301 8 H 3.479449 4.174960 2.189883 2.510708 3.685540 9 C 2.877842 3.340957 2.497522 2.837830 2.387968 10 C 2.497377 2.837132 2.878200 3.341909 1.500539 11 C 2.527812 3.512812 2.958173 3.991844 1.570471 12 C 2.958170 3.991680 2.527311 3.512456 2.540144 13 H 3.919068 4.261263 3.371312 3.476217 3.438875 14 H 3.371205 3.475569 3.919478 4.262392 2.255313 15 C 3.435392 4.531314 2.885999 3.904649 3.498216 16 C 2.886452 3.905132 3.435947 4.531862 2.525224 17 O 3.341124 4.417563 3.341397 4.417734 3.450133 18 O 4.330735 5.363674 3.467553 4.303732 4.618991 19 O 3.467800 4.304066 4.331322 5.364236 3.157877 20 H 2.179117 2.926352 1.122818 1.803769 3.256182 21 H 1.122806 1.803828 2.179121 2.926037 2.172447 22 H 3.500366 4.370330 3.992480 4.971382 2.215175 23 H 3.992759 4.971525 3.499926 4.370093 3.336936 6 7 8 9 10 6 H 0.000000 7 C 3.685551 0.000000 8 H 4.802532 1.117539 0.000000 9 C 3.353276 1.500621 2.188807 0.000000 10 C 2.188903 2.388237 3.353361 1.343804 0.000000 11 C 2.218143 2.539819 3.517321 2.820839 2.423446 12 C 3.517525 1.570438 2.218196 2.423897 2.821619 13 H 4.330191 2.255322 2.479162 1.093762 2.173216 14 H 2.479421 3.439139 4.330239 2.173287 1.093757 15 C 4.365180 2.526100 2.847164 3.776388 4.162460 16 C 2.845373 3.498640 4.366158 4.161986 3.775559 17 O 4.026690 3.451072 4.028594 4.539518 4.539237 18 O 5.529509 3.159458 3.057679 4.558412 5.169148 19 O 3.054652 4.619225 5.530434 5.168062 4.556666 20 H 4.166377 2.172413 2.521638 3.456137 3.876059 21 H 2.521234 3.256467 4.166844 3.875936 3.456051 22 H 2.525538 3.336021 4.244281 3.258842 2.713884 23 H 4.245242 2.215120 2.525136 2.715008 3.260487 11 12 13 14 15 11 C 0.000000 12 C 1.551679 0.000000 13 H 3.793972 3.213521 0.000000 14 H 3.213037 3.794816 2.624424 0.000000 15 C 2.414825 1.513780 4.565034 5.179241 0.000000 16 C 1.513636 2.414974 5.178793 4.563851 2.281676 17 O 2.406577 2.406787 5.485098 5.484556 1.400411 18 O 3.625287 2.506218 5.198766 6.215210 1.220388 19 O 2.505891 3.625371 6.214099 5.196374 3.403108 20 H 3.325964 2.739506 4.292397 4.943431 2.464687 21 H 2.740705 3.326315 4.943271 4.292228 3.362111 22 H 1.116759 2.237881 4.066861 3.190931 3.206585 23 H 2.237927 1.116766 3.192143 4.068776 2.179690 16 17 18 19 20 16 C 0.000000 17 O 1.400336 0.000000 18 O 3.402962 2.223053 0.000000 19 O 1.220385 2.223215 4.422760 0.000000 20 H 3.362607 2.846540 2.778600 4.226257 0.000000 21 H 2.466012 2.846478 4.225334 2.779972 2.291085 22 H 2.179758 3.200310 4.381898 2.911984 4.421185 23 H 3.206422 3.200176 2.912112 4.381706 3.740401 21 22 23 21 H 0.000000 22 H 3.741801 0.000000 23 H 4.421690 2.423863 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): 1.2794987 0.9270286 0.6924326 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 476.6016643784 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000406 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) = -0.155225207607 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.30D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.25D-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 6 0.000098300 -0.000142052 -0.006116496 2 1 0.000980172 0.000006627 -0.001865022 3 6 0.000128647 0.000126073 -0.006085353 4 1 0.000989013 -0.000013962 -0.001866861 5 6 -0.009762993 0.001541198 -0.009004127 6 1 -0.000687117 0.000088121 -0.000746378 7 6 -0.009805723 -0.001542065 -0.008982853 8 1 -0.000695353 -0.000088210 -0.000744729 9 6 0.000034919 0.000033724 0.001462914 10 6 0.000071791 0.000016823 0.001469634 11 6 0.006286850 -0.000350046 0.013464634 12 6 0.006285143 0.000311010 0.013441169 13 1 0.000990348 0.000283136 0.002562876 14 1 0.000996643 -0.000273515 0.002565310 15 6 0.004716164 0.000357068 0.006551215 16 6 0.004680679 -0.000355695 0.006559724 17 8 -0.001421339 0.000011174 -0.009286131 18 8 -0.002373230 -0.000990492 -0.002939960 19 8 -0.002434289 0.000985875 -0.002924874 20 1 0.000686103 0.000201277 0.000638691 21 1 0.000679855 -0.000199300 0.000629298 22 1 -0.000222938 0.001009223 0.000609769 23 1 -0.000221645 -0.001015991 0.000607549 ------------------------------------------------------------------- Cartesian Forces: Max 0.013464634 RMS 0.004097180 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 = 0.000008367 at pt 33 Maximum DWI gradient std dev = 0.008731575 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24382 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028228 -0.760289 1.411755 2 1 0 1.860497 -1.155703 2.046134 3 6 0 1.027983 0.762564 1.410972 4 1 0 1.859813 1.158960 2.045304 5 6 0 1.177939 -1.283685 -0.025352 6 1 0 1.208451 -2.401370 -0.028927 7 6 0 1.177979 1.284389 -0.026651 8 1 0 1.208998 2.402053 -0.031448 9 6 0 2.389653 0.671721 -0.670053 10 6 0 2.389699 -0.672004 -0.669350 11 6 0 -0.018800 -0.775512 -0.866792 12 6 0 -0.019271 0.775707 -0.867017 13 1 0 3.149565 1.315867 -1.121413 14 1 0 3.149532 -1.316692 -1.120060 15 6 0 -1.323971 1.140976 -0.197359 16 6 0 -1.323213 -1.141714 -0.197364 17 8 0 -2.008738 -0.000645 0.233195 18 8 0 -1.835028 2.210224 0.092158 19 8 0 -1.832961 -2.211539 0.092316 20 1 0 0.066582 1.150057 1.841079 21 1 0 0.067132 -1.147657 1.842626 22 1 0 0.028029 -1.199938 -1.900029 23 1 0 0.026663 1.199915 -1.900391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118687 0.000000 3 C 1.522853 2.185465 0.000000 4 H 2.185505 2.314663 1.118682 0.000000 5 C 1.536761 2.184793 2.504526 3.274001 0.000000 6 H 2.191163 2.506537 3.480856 4.171649 1.118107 7 C 2.504425 3.273578 1.536737 2.184864 2.568075 8 H 3.480793 4.171142 2.191179 2.506340 3.685874 9 C 2.870201 3.316196 2.488586 2.809145 2.389038 10 C 2.488453 2.808536 2.870539 3.317010 1.502415 11 C 2.507644 3.487326 2.941027 3.968838 1.548691 12 C 2.940976 3.968667 2.507219 3.487041 2.526422 13 H 3.902235 4.219444 3.349661 3.422890 3.441850 14 H 3.349568 3.422326 3.902614 4.220398 2.255361 15 C 3.425915 4.522038 2.874302 3.894399 3.488283 16 C 2.874722 3.894802 3.426535 4.522645 2.511076 17 O 3.345030 4.426272 3.345343 4.426524 3.444989 18 O 4.331687 5.366972 3.468692 4.309500 4.615103 19 O 3.468927 4.309736 4.332337 5.367589 3.152821 20 H 2.181399 2.928601 1.122246 1.804845 3.262174 21 H 1.122234 1.804893 2.181400 2.928356 2.177553 22 H 3.487349 4.351103 3.976688 4.948281 2.200845 23 H 3.976914 4.948428 3.486982 4.350934 3.318053 6 7 8 9 10 6 H 0.000000 7 C 3.685886 0.000000 8 H 4.803424 1.118105 0.000000 9 C 3.354127 1.502492 2.189934 0.000000 10 C 2.190022 2.389310 3.354222 1.343725 0.000000 11 C 2.202630 2.526126 3.507450 2.816706 2.418794 12 C 3.507637 1.548671 2.202685 2.419199 2.817459 13 H 4.333510 2.255360 2.476615 1.093672 2.175636 14 H 2.476871 3.442120 4.333568 2.175709 1.093667 15 C 4.357722 2.511864 2.834391 3.772882 4.159449 16 C 2.832742 3.488707 4.358659 4.159009 3.772150 17 O 4.022748 3.445867 4.024527 4.540239 4.539996 18 O 5.526683 3.154282 3.052568 4.560250 5.170634 19 O 3.049742 4.615347 5.527574 5.169610 4.558637 20 H 4.172939 2.177536 2.525662 3.454163 3.875440 21 H 2.525295 3.262365 4.173303 3.875280 3.454068 22 H 2.517510 3.317200 4.226183 3.254723 2.714917 23 H 4.227086 2.200810 2.517141 2.715961 3.256299 11 12 13 14 15 11 C 0.000000 12 C 1.551219 0.000000 13 H 3.804897 3.224595 0.000000 14 H 3.224181 3.805716 2.632560 0.000000 15 C 2.413408 1.511325 4.571322 5.186881 0.000000 16 C 1.511202 2.413546 5.186455 4.570277 2.282690 17 O 2.402133 2.402325 5.493292 5.492816 1.399136 18 O 3.623933 2.504961 5.207571 6.225306 1.219955 19 O 2.504645 3.624008 6.224252 5.205367 3.403284 20 H 3.323804 2.735196 4.278859 4.935359 2.467580 21 H 2.736206 3.323997 4.935167 4.278699 3.366681 22 H 1.117993 2.229916 4.084056 3.219591 3.194819 23 H 2.229956 1.118000 3.220679 4.085894 2.174397 16 17 18 19 20 16 C 0.000000 17 O 1.399058 0.000000 18 O 3.403126 2.222163 0.000000 19 O 1.219953 2.222341 4.421764 0.000000 20 H 3.367342 2.866419 2.792633 4.238722 0.000000 21 H 2.468735 2.866207 4.237654 2.793883 2.297715 22 H 2.174468 3.183923 4.366806 2.907930 4.418128 23 H 3.194635 3.183770 2.908070 4.366589 3.742015 21 22 23 21 H 0.000000 22 H 3.743224 0.000000 23 H 4.418473 2.399853 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): 1.2851029 0.9296441 0.6923932 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 477.0500976553 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000567 0.000000 0.000299 Rot= 1.000000 0.000000 0.000020 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) = -0.157409113154 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.79D-08 Max=7.46D-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 6 0.001500659 -0.000253811 -0.004013001 2 1 0.000623271 0.000149442 -0.001058257 3 6 0.001527708 0.000239355 -0.003991981 4 1 0.000630095 -0.000155713 -0.001061170 5 6 -0.002189250 -0.001008928 -0.003929227 6 1 -0.000277537 -0.000085009 -0.000476889 7 6 -0.002226913 0.001008029 -0.003916672 8 1 -0.000285307 0.000084897 -0.000475453 9 6 0.000957674 0.000231639 0.001978099 10 6 0.000985218 -0.000180151 0.001982812 11 6 0.000437219 0.000495415 0.005574807 12 6 0.000436424 -0.000533613 0.005562223 13 1 0.000563015 -0.000074027 0.001725140 14 1 0.000567702 0.000082979 0.001727019 15 6 0.002006508 0.000381828 0.004895630 16 6 0.001983470 -0.000386068 0.004905714 17 8 -0.002945597 0.000007439 -0.006527474 18 8 -0.002338553 -0.000158211 -0.002055043 19 8 -0.002399735 0.000158770 -0.002041664 20 1 0.000588505 0.000136958 0.000300621 21 1 0.000581863 -0.000135586 0.000293546 22 1 -0.000363800 0.000475161 0.000301267 23 1 -0.000362641 -0.000480794 0.000299952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527474 RMS 0.002055099 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 = 0.000003446 at pt 33 Maximum DWI gradient std dev = 0.016796992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50558 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034002 -0.760844 1.403743 2 1 0 1.877933 -1.152193 2.025610 3 6 0 1.033825 0.763077 1.403000 4 1 0 1.877476 1.155286 2.024700 5 6 0 1.176084 -1.286582 -0.032752 6 1 0 1.204831 -2.404387 -0.040079 7 6 0 1.176031 1.287285 -0.034023 8 1 0 1.205138 2.405069 -0.042554 9 6 0 2.393110 0.671867 -0.664302 10 6 0 2.393217 -0.672008 -0.663590 11 6 0 -0.019662 -0.774798 -0.857616 12 6 0 -0.020135 0.774893 -0.857868 13 1 0 3.169790 1.316514 -1.085275 14 1 0 3.169899 -1.317090 -1.083882 15 6 0 -1.322021 1.141640 -0.187637 16 6 0 -1.321309 -1.142397 -0.187612 17 8 0 -2.016263 -0.000635 0.223175 18 8 0 -1.839860 2.210679 0.089214 19 8 0 -1.837920 -2.211987 0.089399 20 1 0 0.080681 1.153418 1.847120 21 1 0 0.081060 -1.150971 1.848460 22 1 0 0.016591 -1.192285 -1.894858 23 1 0 0.015261 1.192101 -1.895259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118969 0.000000 3 C 1.523921 2.183671 0.000000 4 H 2.183710 2.307479 1.118966 0.000000 5 C 1.536263 2.178877 2.506536 3.269217 0.000000 6 H 2.194319 2.507613 3.484903 4.169776 1.118198 7 C 2.506427 3.268915 1.536245 2.178942 2.573868 8 H 3.484834 4.169421 2.194336 2.507496 3.691779 9 C 2.859483 3.290628 2.475825 2.780342 2.390718 10 C 2.475727 2.779909 2.859757 3.291184 1.502355 11 C 2.494824 3.472216 2.930064 3.953745 1.540173 12 C 2.929944 3.953576 2.494493 3.472006 2.522189 13 H 3.882295 4.176244 3.325680 3.371649 3.443658 14 H 3.325619 3.371247 3.882588 4.176874 2.254130 15 C 3.420932 4.516618 2.867655 3.889910 3.487231 16 C 2.868010 3.890192 3.421628 4.517289 2.506341 17 O 3.357942 4.442929 3.358315 4.443293 3.451121 18 O 4.337859 5.374060 3.475579 4.321869 4.619700 19 O 3.475810 4.321995 4.338603 5.374764 3.155236 20 H 2.183988 2.928791 1.121648 1.805550 3.269163 21 H 1.121638 1.805584 2.183982 2.928650 2.180923 22 H 3.478798 4.340078 3.966620 4.933246 2.195622 23 H 3.966767 4.933404 3.478512 4.339963 3.310637 6 7 8 9 10 6 H 0.000000 7 C 3.691789 0.000000 8 H 4.809457 1.118196 0.000000 9 C 3.356337 1.502423 2.191310 0.000000 10 C 2.191384 2.390967 3.356430 1.343875 0.000000 11 C 2.196203 2.521938 3.503714 2.819872 2.422849 12 C 3.503875 1.540156 2.196248 2.423187 2.820556 13 H 4.335736 2.254121 2.476303 1.093627 2.176029 14 H 2.476536 3.443905 4.335795 2.176097 1.093623 15 C 4.356726 2.507005 2.829105 3.774930 4.161591 16 C 2.827679 3.487643 4.357579 4.161214 3.774324 17 O 4.027750 3.451902 4.029324 4.547796 4.547593 18 O 5.530433 3.156492 3.054041 4.566593 5.176441 19 O 3.051576 4.619961 5.531259 5.175548 4.565200 20 H 4.181292 2.180920 2.530198 3.447675 3.870874 21 H 2.529919 3.269219 4.181496 3.870696 3.447589 22 H 2.514222 3.309876 4.217183 3.261468 2.726731 23 H 4.217997 2.195597 2.513884 2.727648 3.262910 11 12 13 14 15 11 C 0.000000 12 C 1.549691 0.000000 13 H 3.820735 3.243562 0.000000 14 H 3.243235 3.821491 2.633604 0.000000 15 C 2.412000 1.509510 4.583961 5.198649 0.000000 16 C 1.509410 2.412114 5.198270 4.583096 2.284037 17 O 2.398719 2.398879 5.508363 5.507970 1.398402 18 O 3.622524 2.503966 5.222600 6.238509 1.219692 19 O 2.503680 3.622583 6.237575 5.220697 3.404367 20 H 3.323203 2.733204 4.262410 4.923155 2.471426 21 H 2.733953 3.323161 4.922960 4.262294 3.372001 22 H 1.118697 2.224070 4.110007 3.258314 3.186486 23 H 2.224099 1.118703 3.259234 4.111705 2.169526 16 17 18 19 20 16 C 0.000000 17 O 1.398331 0.000000 18 O 3.404210 2.222380 0.000000 19 O 1.219690 2.222562 4.422666 0.000000 20 H 3.372903 2.892440 2.810073 4.254006 0.000000 21 H 2.472307 2.891987 4.252714 2.811145 2.304389 22 H 2.169598 3.168373 4.354666 2.901082 4.416880 23 H 3.186277 3.168197 2.901226 4.354419 3.743151 21 22 23 21 H 0.000000 22 H 3.744102 0.000000 23 H 4.416984 2.384386 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): 1.2893656 0.9291346 0.6903774 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 477.1358238475 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000731 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) = -0.158539360298 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=5.52D-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=2.76D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.96D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-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 6 0.002284995 -0.000195186 -0.001834091 2 1 0.000335551 0.000092260 -0.000414494 3 6 0.002305800 0.000182760 -0.001823118 4 1 0.000339776 -0.000097172 -0.000418105 5 6 0.000237471 -0.000851695 -0.001793233 6 1 -0.000015502 -0.000059399 -0.000238075 7 6 0.000208144 0.000852064 -0.001784496 8 1 -0.000021961 0.000059352 -0.000236694 9 6 0.001665642 0.000218683 0.001676240 10 6 0.001682918 -0.000171869 0.001678403 11 6 -0.000644361 0.000124363 0.001873416 12 6 -0.000644921 -0.000156885 0.001865817 13 1 0.000214503 -0.000202744 0.000865043 14 1 0.000217015 0.000210321 0.000866151 15 6 -0.000301590 0.000206105 0.002394417 16 6 -0.000312818 -0.000215464 0.002405300 17 8 -0.003548438 0.000002366 -0.003603956 18 8 -0.002081584 0.000175132 -0.000954594 19 8 -0.002138534 -0.000169231 -0.000943480 20 1 0.000403995 0.000032497 0.000071317 21 1 0.000397790 -0.000032082 0.000066821 22 1 -0.000292468 0.000115438 0.000141166 23 1 -0.000291426 -0.000119611 0.000140244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603956 RMS 0.001176616 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 = 0.000000165 at pt 76 Maximum DWI gradient std dev = 0.026043271 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25994 NET REACTION COORDINATE UP TO THIS POINT = 4.76552 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044887 -0.761361 1.398201 2 1 0 1.895801 -1.150410 2.012073 3 6 0 1.044791 0.763533 1.397492 4 1 0 1.895613 1.153301 2.011034 5 6 0 1.178011 -1.288665 -0.038443 6 1 0 1.205951 -2.406416 -0.049225 7 6 0 1.177837 1.289373 -0.039680 8 1 0 1.205928 2.407107 -0.051628 9 6 0 2.399918 0.672018 -0.657987 10 6 0 2.400087 -0.671949 -0.657270 11 6 0 -0.022194 -0.774557 -0.851034 12 6 0 -0.022672 0.774513 -0.851319 13 1 0 3.188122 1.315688 -1.057998 14 1 0 3.188385 -1.315932 -1.056582 15 6 0 -1.325011 1.141941 -0.181082 16 6 0 -1.324337 -1.142745 -0.181007 17 8 0 -2.028310 -0.000632 0.213190 18 8 0 -1.846952 2.211191 0.087175 19 8 0 -1.845207 -2.212478 0.087397 20 1 0 0.096803 1.154691 1.850818 21 1 0 0.096967 -1.152208 1.851922 22 1 0 0.005153 -1.189345 -1.890091 23 1 0 0.003876 1.188955 -1.890542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119041 0.000000 3 C 1.524894 2.182912 0.000000 4 H 2.182941 2.303711 1.119040 0.000000 5 C 1.536137 2.176913 2.508222 3.267798 0.000000 6 H 2.197087 2.510457 3.488200 4.170358 1.118152 7 C 2.508125 3.267676 1.536123 2.176958 2.578039 8 H 3.488141 4.170217 2.197100 2.510431 3.695901 9 C 2.849315 3.271788 2.463684 2.758555 2.391897 10 C 2.463640 2.758373 2.849471 3.271984 1.502250 11 C 2.489557 3.466605 2.925756 3.947917 1.537890 12 C 2.925565 3.947769 2.489327 3.466462 2.521728 13 H 3.865294 4.144522 3.305779 3.334052 3.444226 14 H 3.305767 3.333888 3.865444 4.144713 2.253653 15 C 3.425362 4.520888 2.872464 3.895884 3.491892 16 C 2.872728 3.896017 3.426123 4.521608 2.510650 17 O 3.380458 4.467283 3.380897 4.467770 3.464512 18 O 4.349435 5.386446 3.489244 4.339027 4.627654 19 O 3.489497 4.339068 4.350297 5.387261 3.163719 20 H 2.185173 2.928462 1.121245 1.805931 3.272355 21 H 1.121238 1.805950 2.185164 2.928449 2.181916 22 H 3.475209 4.336237 3.962674 4.927535 2.194097 23 H 3.962734 4.927718 3.475004 4.336154 3.308695 6 7 8 9 10 6 H 0.000000 7 C 3.695908 0.000000 8 H 4.813523 1.118150 0.000000 9 C 3.357514 1.502302 2.191760 0.000000 10 C 2.191815 2.392091 3.357588 1.343967 0.000000 11 C 2.194128 2.521543 3.502901 2.827804 2.432184 12 C 3.503024 1.537876 2.194157 2.432452 2.828368 13 H 4.335975 2.253643 2.476502 1.093428 2.175381 14 H 2.476684 3.444417 4.336022 2.175432 1.093425 15 C 4.360503 2.511171 2.832500 3.784621 4.170528 16 C 2.831358 3.492284 4.361241 4.170245 3.784152 17 O 4.039443 3.465174 4.040746 4.562960 4.562791 18 O 5.537248 3.164679 3.062308 4.578234 5.186910 19 O 3.060367 4.627949 5.537989 5.186233 4.577148 20 H 4.185912 2.181916 2.533378 3.439682 3.864225 21 H 2.533228 3.272271 4.185931 3.864069 3.439630 22 H 2.512362 3.308059 4.213819 3.273783 2.742855 23 H 4.214513 2.194073 2.512056 2.743617 3.275019 11 12 13 14 15 11 C 0.000000 12 C 1.549070 0.000000 13 H 3.836416 3.262634 0.000000 14 H 3.262385 3.837053 2.631621 0.000000 15 C 2.412288 1.510069 4.600819 5.213289 0.000000 16 C 1.509991 2.412370 5.212992 4.600139 2.284686 17 O 2.399173 2.399294 5.528089 5.527770 1.398410 18 O 3.622799 2.504559 5.240736 6.253271 1.219705 19 O 2.504326 3.622836 6.252543 5.239230 3.405116 20 H 3.322072 2.731366 4.247750 4.910686 2.479987 21 H 2.731811 3.321759 4.910538 4.247713 3.379090 22 H 1.119123 2.221837 4.135077 3.292981 3.181971 23 H 2.221854 1.119129 3.293723 4.136550 2.165734 16 17 18 19 20 16 C 0.000000 17 O 1.398353 0.000000 18 O 3.404986 2.222820 0.000000 19 O 1.219704 2.222975 4.423670 0.000000 20 H 3.380261 2.921079 2.829278 4.268359 0.000000 21 H 2.480523 2.920338 4.266803 2.830153 2.306899 22 H 2.165798 3.157815 4.347817 2.895012 4.415575 23 H 3.181742 3.157623 2.895151 4.347539 3.742671 21 22 23 21 H 0.000000 22 H 3.743324 0.000000 23 H 4.415399 2.378300 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): 1.2924619 0.9249958 0.6867959 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 476.8764927951 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000835 0.000000 0.000264 Rot= 1.000000 -0.000001 -0.000029 -0.000001 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) = -0.159165413494 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.97D-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=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.26D-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=1.92D-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 6 0.001973638 -0.000080692 -0.000546184 2 1 0.000216600 0.000016726 -0.000158759 3 6 0.001985466 0.000071130 -0.000540470 4 1 0.000218757 -0.000019905 -0.000161460 5 6 0.000473921 -0.000157933 -0.000682308 6 1 0.000032294 -0.000004819 -0.000098292 7 6 0.000453057 0.000159571 -0.000675809 8 1 0.000027631 0.000004940 -0.000097043 9 6 0.001251164 0.000105947 0.000739513 10 6 0.001261211 -0.000069921 0.000739555 11 6 -0.000391105 0.000020903 0.000996937 12 6 -0.000391531 -0.000044581 0.000991265 13 1 0.000085344 -0.000093803 0.000349773 14 1 0.000086682 0.000099132 0.000350091 15 6 -0.000799438 0.000021309 0.000711088 16 6 -0.000805831 -0.000031161 0.000720755 17 8 -0.002598260 -0.000000102 -0.002226937 18 8 -0.001643646 -0.000055095 -0.000338890 19 8 -0.001690427 0.000061496 -0.000330113 20 1 0.000250046 -0.000002269 0.000043608 21 1 0.000245858 0.000002065 0.000040945 22 1 -0.000121122 0.000033238 0.000086835 23 1 -0.000120307 -0.000036175 0.000085903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598260 RMS 0.000730565 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 = 0.000000093 at pt 35 Maximum DWI gradient std dev = 0.023415192 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 5.02744 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059065 -0.761652 1.396597 2 1 0 1.915419 -1.150230 2.003212 3 6 0 1.059028 0.763751 1.395920 4 1 0 1.915455 1.152931 2.002047 5 6 0 1.181461 -1.289039 -0.040891 6 1 0 1.209096 -2.406753 -0.054115 7 6 0 1.181146 1.289761 -0.042085 8 1 0 1.208689 2.407462 -0.056419 9 6 0 2.406369 0.672155 -0.654918 10 6 0 2.406601 -0.671833 -0.654209 11 6 0 -0.024029 -0.774502 -0.843887 12 6 0 -0.024510 0.774295 -0.844218 13 1 0 3.200293 1.315756 -1.043119 14 1 0 3.200708 -1.315623 -1.041718 15 6 0 -1.330164 1.142001 -0.178395 16 6 0 -1.329529 -1.142870 -0.178251 17 8 0 -2.041608 -0.000632 0.201123 18 8 0 -1.855915 2.210510 0.085715 19 8 0 -1.854424 -2.211767 0.085986 20 1 0 0.114884 1.154937 1.856621 21 1 0 0.114865 -1.152461 1.857500 22 1 0 -0.001147 -1.187450 -1.884234 23 1 0 -0.002355 1.186818 -1.884754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119070 0.000000 3 C 1.525403 2.183010 0.000000 4 H 2.183026 2.303161 1.119071 0.000000 5 C 1.536062 2.176308 2.508657 3.267347 0.000000 6 H 2.198506 2.512038 3.489586 4.171102 1.118134 7 C 2.508586 3.267408 1.536053 2.176329 2.578800 8 H 3.489545 4.171178 2.198517 2.512101 3.696634 9 C 2.842489 3.260026 2.455535 2.744377 2.392427 10 C 2.455550 2.744450 2.842513 3.259860 1.502687 11 C 2.488579 3.465343 2.925058 3.946636 1.537127 12 C 2.924810 3.946514 2.488449 3.465263 2.521318 13 H 3.853920 4.124575 3.292209 3.309133 3.444576 14 H 3.292248 3.309217 3.853915 4.124335 2.253823 15 C 3.436991 4.532940 2.886136 3.910050 3.498160 16 C 2.886322 3.910054 3.437793 4.533688 2.518990 17 O 3.409176 4.497462 3.409657 4.498042 3.479474 18 O 4.364546 5.403178 3.508082 4.360508 4.635572 19 O 3.508412 4.360543 4.365528 5.404116 3.175552 20 H 2.185501 2.928688 1.121018 1.806436 3.272791 21 H 1.121016 1.806442 2.185490 2.928796 2.181781 22 H 3.474075 4.334379 3.961131 4.924827 2.192441 23 H 3.961112 4.925031 3.473952 4.334324 3.306224 6 7 8 9 10 6 H 0.000000 7 C 3.696639 0.000000 8 H 4.814215 1.118132 0.000000 9 C 3.357692 1.502721 2.191787 0.000000 10 C 2.191820 2.392548 3.357738 1.343988 0.000000 11 C 2.192848 2.521213 3.502084 2.834670 2.440180 12 C 3.502158 1.537116 2.192861 2.440376 2.835081 13 H 4.335904 2.253819 2.476265 1.093270 2.175250 14 H 2.476377 3.444695 4.335933 2.175281 1.093268 15 C 4.365426 2.519344 2.839374 3.795986 4.180886 16 C 2.838561 3.498532 4.366034 4.180725 3.795666 17 O 4.052362 3.480001 4.053353 4.579295 4.579155 18 O 5.543731 3.176138 3.074214 4.591529 5.198503 19 O 3.072915 4.635924 5.544387 5.198106 4.590819 20 H 4.187344 2.181784 2.534749 3.433921 3.859187 21 H 2.534731 3.272587 4.187193 3.859074 3.433910 22 H 2.510124 3.305738 4.210464 3.281079 2.752466 23 H 4.211009 2.192419 2.509862 2.753057 3.282056 11 12 13 14 15 11 C 0.000000 12 C 1.548797 0.000000 13 H 3.847743 3.275988 0.000000 14 H 3.275802 3.848219 2.631379 0.000000 15 C 2.412851 1.511047 4.615516 5.226284 0.000000 16 C 1.510993 2.412905 5.226101 4.615027 2.284871 17 O 2.400322 2.400403 5.546038 5.545785 1.398497 18 O 3.623570 2.506299 5.257385 6.266910 1.219787 19 O 2.506142 3.623594 6.266456 5.256345 3.404777 20 H 3.321863 2.731090 4.237229 4.901668 2.495921 21 H 2.731234 3.321309 4.901587 4.237276 3.390801 22 H 1.119540 2.220501 4.150029 3.313328 3.178445 23 H 2.220506 1.119546 3.313899 4.151208 2.162580 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.404690 2.221924 0.000000 19 O 1.219786 2.222029 4.422277 0.000000 20 H 3.392190 2.954060 2.852085 4.283459 0.000000 21 H 2.496127 2.953078 4.281678 2.852804 2.307398 22 H 2.162629 3.149718 4.343615 2.892339 4.415228 23 H 3.178206 3.149519 2.892470 4.343312 3.743348 21 22 23 21 H 0.000000 22 H 3.743695 0.000000 23 H 4.414797 2.374268 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 0.9190647 0.6829548 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 476.4887970104 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000926 -0.000001 0.000271 Rot= 1.000000 -0.000001 -0.000077 -0.000001 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) = -0.159527354701 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=6.00D-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=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.81D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.29D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-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 6 0.001338172 -0.000029068 0.000057725 2 1 0.000132161 0.000005288 -0.000062869 3 6 0.001340869 0.000023305 0.000060864 4 1 0.000132351 -0.000006795 -0.000064283 5 6 0.000343832 -0.000000427 -0.000013524 6 1 0.000027558 0.000004151 -0.000015042 7 6 0.000330744 0.000001695 -0.000008835 8 1 0.000024723 -0.000004038 -0.000014083 9 6 0.000466352 0.000036091 0.000034815 10 6 0.000472028 -0.000013767 0.000033362 11 6 -0.000107565 -0.000001284 0.000703139 12 6 -0.000107504 -0.000013284 0.000698994 13 1 0.000018593 -0.000024507 0.000072067 14 1 0.000019486 0.000027498 0.000071857 15 6 -0.000522003 -0.000015100 0.000136781 16 6 -0.000526787 0.000007958 0.000143938 17 8 -0.001432069 -0.000000225 -0.001671016 18 8 -0.001096326 -0.000161737 -0.000193835 19 8 -0.001127158 0.000166790 -0.000187874 20 1 0.000162468 -0.000004866 0.000054384 21 1 0.000160406 0.000004197 0.000053198 22 1 -0.000025445 0.000014443 0.000055459 23 1 -0.000024887 -0.000016317 0.000054780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671016 RMS 0.000441188 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 = 0.016468711 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 5.28920 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074285 -0.761757 1.398962 2 1 0 1.935673 -1.150316 1.998480 3 6 0 1.074241 0.763782 1.398314 4 1 0 1.935770 1.152909 1.997263 5 6 0 1.185249 -1.289022 -0.039254 6 1 0 1.212896 -2.406723 -0.053418 7 6 0 1.184797 1.289757 -0.040399 8 1 0 1.212130 2.407451 -0.055613 9 6 0 2.409122 0.672279 -0.656531 10 6 0 2.409410 -0.671726 -0.655850 11 6 0 -0.024377 -0.774646 -0.835353 12 6 0 -0.024857 0.774287 -0.835734 13 1 0 3.203357 1.316092 -1.043498 14 1 0 3.203904 -1.315617 -1.042154 15 6 0 -1.334913 1.142152 -0.177873 16 6 0 -1.334318 -1.143081 -0.177653 17 8 0 -2.053966 -0.000630 0.186456 18 8 0 -1.864888 2.209285 0.083645 19 8 0 -1.863645 -2.210509 0.083971 20 1 0 0.133641 1.154902 1.865949 21 1 0 0.133579 -1.152518 1.866684 22 1 0 -0.002192 -1.185691 -1.876952 23 1 0 -0.003321 1.184826 -1.877551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119101 0.000000 3 C 1.525540 2.183125 0.000000 4 H 2.183132 2.303225 1.119103 0.000000 5 C 1.535834 2.175944 2.508571 3.267064 0.000000 6 H 2.198757 2.512220 3.489821 4.171188 1.118133 7 C 2.508522 3.267231 1.535829 2.175949 2.578778 8 H 3.489795 4.171393 2.198765 2.512336 3.696606 9 C 2.839595 3.255010 2.452075 2.738191 2.392821 10 C 2.452125 2.738420 2.839534 3.254633 1.503268 11 C 2.489858 3.466055 2.926259 3.947323 1.536735 12 C 2.925990 3.947220 2.489799 3.466019 2.521107 13 H 3.849158 4.116287 3.286431 3.298428 3.444979 14 H 3.286500 3.298665 3.849058 4.115803 2.254215 15 C 3.451886 4.548478 2.903714 3.927938 3.504432 16 C 2.903875 3.927906 3.452674 4.549209 2.527582 17 O 3.440267 4.530168 3.440727 4.530746 3.493338 18 O 4.381312 5.421972 3.529351 4.384389 4.642908 19 O 3.529804 4.384538 4.382361 5.422990 3.187488 20 H 2.185514 2.928978 1.120886 1.806908 3.272375 21 H 1.120886 1.806909 2.185502 2.929153 2.181111 22 H 3.474210 4.333076 3.960621 4.922833 2.190395 23 H 3.960550 4.923027 3.474149 4.333044 3.303325 6 7 8 9 10 6 H 0.000000 7 C 3.696609 0.000000 8 H 4.814174 1.118132 0.000000 9 C 3.357819 1.503286 2.191967 0.000000 10 C 2.191981 2.392879 3.357841 1.344005 0.000000 11 C 2.192246 2.521073 3.501811 2.836809 2.442567 12 C 3.501839 1.536727 2.192247 2.442698 2.837071 13 H 4.336075 2.254214 2.476281 1.093183 2.175327 14 H 2.476333 3.445036 4.336088 2.175341 1.093182 15 C 4.370507 2.527771 2.846639 3.803642 4.187908 16 C 2.846142 3.504779 4.370991 4.187863 3.803465 17 O 4.064383 3.493729 4.065074 4.591577 4.591467 18 O 5.549691 3.187711 3.086535 4.601892 5.207370 19 O 3.085852 4.643310 5.550264 5.207240 4.601542 20 H 4.187353 2.181119 2.534643 3.431274 3.856833 21 H 2.534709 3.272114 4.187108 3.856760 3.431290 22 H 2.508513 3.302985 4.207436 3.279621 2.751559 23 H 4.207834 2.190379 2.508304 2.751995 3.280337 11 12 13 14 15 11 C 0.000000 12 C 1.548933 0.000000 13 H 3.851334 3.279952 0.000000 14 H 3.279819 3.851650 2.631709 0.000000 15 C 2.413276 1.511408 4.623360 5.233400 0.000000 16 C 1.511377 2.413309 5.233327 4.623050 2.285233 17 O 2.400505 2.400552 5.557516 5.557326 1.398471 18 O 3.624346 2.508025 5.268335 6.275748 1.219852 19 O 2.507942 3.624364 6.275557 5.267737 3.404182 20 H 3.323425 2.732962 4.232495 4.897656 2.516748 21 H 2.732901 3.322762 4.897625 4.232593 3.406199 22 H 1.119990 2.219496 4.150796 3.315543 3.175195 23 H 2.219492 1.119994 3.315970 4.151674 2.159598 16 17 18 19 20 16 C 0.000000 17 O 1.398450 0.000000 18 O 3.404136 2.220370 0.000000 19 O 1.219852 2.220426 4.419795 0.000000 20 H 3.407629 2.990246 2.877925 4.300068 0.000000 21 H 2.516768 2.989208 4.298234 2.878596 2.307419 22 H 2.159627 3.141941 4.340442 2.891449 4.416574 23 H 3.174957 3.141746 2.891580 4.340124 3.746123 21 22 23 21 H 0.000000 22 H 3.746244 0.000000 23 H 4.416017 2.370517 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): 1.2962506 0.9133021 0.6797244 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 476.1015077465 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000887 -0.000001 0.000275 Rot= 1.000000 -0.000001 -0.000135 -0.000001 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) = -0.159740905836 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=5.82D-04 Max=5.54D-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=9.45D-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 6 0.000808413 -0.000012960 0.000196721 2 1 0.000070432 0.000005051 -0.000027714 3 6 0.000805841 0.000009554 0.000198243 4 1 0.000069771 -0.000005415 -0.000028033 5 6 0.000199938 0.000006278 0.000187336 6 1 0.000016655 0.000001815 0.000013435 7 6 0.000193130 -0.000005955 0.000190450 8 1 0.000015282 -0.000001788 0.000014073 9 6 0.000045070 0.000005971 -0.000178411 10 6 0.000047690 0.000004598 -0.000180353 11 6 -0.000011746 -0.000000656 0.000494830 12 6 -0.000011565 -0.000006313 0.000492210 13 1 -0.000003465 0.000001428 -0.000027971 14 1 -0.000002951 -0.000000120 -0.000028320 15 6 -0.000295518 -0.000022878 0.000017750 16 6 -0.000298688 0.000019170 0.000022392 17 8 -0.000708192 0.000000082 -0.001141451 18 8 -0.000569584 -0.000092091 -0.000193611 19 8 -0.000584223 0.000096017 -0.000189773 20 1 0.000105053 -0.000005166 0.000047556 21 1 0.000104666 0.000004366 0.000047309 22 1 0.000001832 0.000007319 0.000036814 23 1 0.000002159 -0.000008307 0.000036517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141451 RMS 0.000265641 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 = 0.015362687 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26279 NET REACTION COORDINATE UP TO THIS POINT = 5.55199 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089309 -0.761777 1.403435 2 1 0 1.955568 -1.150361 1.995949 3 6 0 1.089184 0.763720 1.402815 4 1 0 1.955536 1.152932 1.994782 5 6 0 1.188696 -1.289040 -0.035280 6 1 0 1.216421 -2.406742 -0.049493 7 6 0 1.188135 1.289775 -0.036369 8 1 0 1.215392 2.407476 -0.051568 9 6 0 2.408962 0.672374 -0.660790 10 6 0 2.409291 -0.671659 -0.660156 11 6 0 -0.024071 -0.774803 -0.826072 12 6 0 -0.024548 0.774340 -0.826497 13 1 0 3.200582 1.316367 -1.052760 14 1 0 3.201222 -1.315642 -1.051514 15 6 0 -1.339106 1.142339 -0.178063 16 6 0 -1.338536 -1.143298 -0.177766 17 8 0 -2.065256 -0.000620 0.171357 18 8 0 -1.872461 2.208554 0.080441 19 8 0 -1.871388 -2.209739 0.080841 20 1 0 0.152090 1.154737 1.877314 21 1 0 0.152152 -1.152547 1.878018 22 1 0 -0.000824 -1.183963 -1.868889 23 1 0 -0.001872 1.182930 -1.869553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119140 0.000000 3 C 1.525497 2.183148 0.000000 4 H 2.183152 2.303293 1.119141 0.000000 5 C 1.535508 2.175596 2.508354 3.266867 0.000000 6 H 2.198424 2.511705 3.489587 4.170927 1.118137 7 C 2.508321 3.267038 1.535506 2.175593 2.578815 8 H 3.489570 4.171138 2.198430 2.511821 3.696649 9 C 2.838891 3.253643 2.451249 2.736529 2.393211 10 C 2.451303 2.736771 2.838810 3.253263 1.503823 11 C 2.492084 3.467537 2.928195 3.948698 1.536422 12 C 2.927957 3.948612 2.492056 3.467517 2.521015 13 H 3.848253 4.114539 3.285312 3.296114 3.445446 14 H 3.285379 3.296361 3.848140 4.114062 2.254706 15 C 3.467563 4.564831 2.922177 3.946648 3.510238 16 C 2.922360 3.946671 3.468253 4.565473 2.535438 17 O 3.471118 4.562682 3.471483 4.563149 3.505841 18 O 4.398325 5.441074 3.550712 4.408242 4.649433 19 O 3.551279 4.408573 4.399325 5.442066 3.197700 20 H 2.185398 2.929178 1.120798 1.807268 3.271790 21 H 1.120800 1.807269 2.185389 2.929344 2.180312 22 H 3.474872 4.331925 3.960509 4.921014 2.188178 23 H 3.960431 4.921171 3.474842 4.331908 3.300400 6 7 8 9 10 6 H 0.000000 7 C 3.696649 0.000000 8 H 4.814220 1.118137 0.000000 9 C 3.358094 1.503829 2.192337 0.000000 10 C 2.192342 2.393231 3.358102 1.344033 0.000000 11 C 2.192059 2.521023 3.501860 2.835716 2.441192 12 C 3.501860 1.536416 2.192053 2.441275 2.835869 13 H 4.336471 2.254706 2.476669 1.093174 2.175436 14 H 2.476687 3.445466 4.336476 2.175442 1.093174 15 C 4.375298 2.535501 2.853425 3.808137 4.192074 16 C 2.853166 3.510543 4.375668 4.192102 3.808065 17 O 4.075243 3.506113 4.075693 4.600436 4.600356 18 O 5.555091 3.197663 3.097068 4.608672 5.213205 19 O 3.096832 4.649842 5.555576 5.213252 4.608578 20 H 4.186827 2.180323 2.533881 3.430469 3.856090 21 H 2.533964 3.271556 4.186591 3.856043 3.430489 22 H 2.507405 3.300172 4.204792 3.273005 2.744476 23 H 4.205069 2.188171 2.507252 2.744794 3.273507 11 12 13 14 15 11 C 0.000000 12 C 1.549143 0.000000 13 H 3.850035 3.278178 0.000000 14 H 3.278086 3.850227 2.632009 0.000000 15 C 2.413434 1.511276 4.626462 5.236331 0.000000 16 C 1.511260 2.413453 5.236331 4.626288 2.285637 17 O 2.400137 2.400160 5.564348 5.564214 1.398479 18 O 3.624738 2.508842 5.274079 6.280409 1.219879 19 O 2.508807 3.624750 6.280395 5.273804 3.403937 20 H 3.326026 2.736146 4.231402 4.896734 2.539369 21 H 2.736027 3.325435 4.896725 4.231499 3.423130 22 H 1.120456 2.218580 4.143274 3.307347 3.171998 23 H 2.218573 1.120458 3.307668 4.143894 2.156613 16 17 18 19 20 16 C 0.000000 17 O 1.398470 0.000000 18 O 3.403918 2.219433 0.000000 19 O 1.219880 2.219456 4.418293 0.000000 20 H 3.424366 3.026841 2.904839 4.317578 0.000000 21 H 2.539387 3.025975 4.315940 2.905550 2.307284 22 H 2.156623 3.134450 4.337290 2.890099 4.418929 23 H 3.171774 3.134271 2.890239 4.336973 3.750134 21 22 23 21 H 0.000000 22 H 3.750160 0.000000 23 H 4.418423 2.366894 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): 1.2964324 0.9083230 0.6770910 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 475.7475962186 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000799 -0.000002 0.000272 Rot= 1.000000 -0.000001 -0.000168 -0.000001 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) = -0.159863929485 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=8.66D-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 6 0.000405403 -0.000010403 0.000121085 2 1 0.000026024 0.000005260 -0.000018649 3 6 0.000402331 0.000007779 0.000121911 4 1 0.000025705 -0.000005156 -0.000018276 5 6 0.000103767 0.000011132 0.000131310 6 1 0.000007922 0.000001951 0.000010828 7 6 0.000101159 -0.000011397 0.000133268 8 1 0.000007471 -0.000001981 0.000011247 9 6 -0.000035209 0.000008950 -0.000117980 10 6 -0.000034450 -0.000005465 -0.000119505 11 6 -0.000014712 0.000005708 0.000270608 12 6 -0.000014625 -0.000007673 0.000269514 13 1 -0.000018464 -0.000003958 -0.000019646 14 1 -0.000018369 0.000004467 -0.000019887 15 6 -0.000166018 -0.000030783 0.000005338 16 6 -0.000167403 0.000029915 0.000007779 17 8 -0.000259772 0.000000175 -0.000589323 18 8 -0.000239247 -0.000033332 -0.000139569 19 8 -0.000243010 0.000035695 -0.000136166 20 1 0.000063588 -0.000004860 0.000027599 21 1 0.000064090 0.000004326 0.000027586 22 1 0.000001823 0.000003416 0.000020473 23 1 0.000001994 -0.000003765 0.000020455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589323 RMS 0.000133667 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 = 0.000000088 at pt 71 Maximum DWI gradient std dev = 0.028158767 at pt 196 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81692 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104539 -0.761845 1.408467 2 1 0 1.975904 -1.150403 1.993570 3 6 0 1.104255 0.763568 1.407924 4 1 0 1.975550 1.152868 1.992637 5 6 0 1.191899 -1.289088 -0.030681 6 1 0 1.219648 -2.406796 -0.044786 7 6 0 1.191249 1.289792 -0.031618 8 1 0 1.218430 2.407502 -0.046556 9 6 0 2.407811 0.672459 -0.665620 10 6 0 2.408169 -0.671607 -0.665100 11 6 0 -0.023755 -0.774894 -0.816488 12 6 0 -0.024214 0.774402 -0.816929 13 1 0 3.196018 1.316626 -1.064084 14 1 0 3.196717 -1.315667 -1.063063 15 6 0 -1.343210 1.142533 -0.178296 16 6 0 -1.342631 -1.143459 -0.177872 17 8 0 -2.075587 -0.000587 0.157560 18 8 0 -1.879835 2.208196 0.075754 19 8 0 -1.878777 -2.209306 0.076418 20 1 0 0.170933 1.154447 1.889711 21 1 0 0.171297 -1.152721 1.890417 22 1 0 0.000912 -1.182188 -1.860515 23 1 0 0.000023 1.181111 -1.861194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119196 0.000000 3 C 1.525413 2.183125 0.000000 4 H 2.183126 2.303271 1.119195 0.000000 5 C 1.535176 2.175199 2.508120 3.266661 0.000000 6 H 2.197966 2.511044 3.489253 4.170574 1.118141 7 C 2.508102 3.266744 1.535174 2.175197 2.578880 8 H 3.489244 4.170680 2.197969 2.511104 3.696720 9 C 2.838588 3.252793 2.450948 2.735685 2.393586 10 C 2.450974 2.735804 2.838547 3.252604 1.504354 11 C 2.494723 3.469304 2.930406 3.950274 1.536133 12 C 2.930277 3.950222 2.494701 3.469287 2.520935 13 H 3.848095 4.113898 3.285144 3.295436 3.445890 14 H 3.285177 3.295559 3.848037 4.113662 2.255175 15 C 3.483669 4.581602 2.941054 3.965757 3.515872 16 C 2.941214 3.965840 3.484071 4.581980 2.542974 17 O 3.501069 4.594300 3.501248 4.594526 3.517405 18 O 4.416306 5.461221 3.573013 4.433074 4.655951 19 O 3.573467 4.433431 4.416941 5.461862 3.207385 20 H 2.185268 2.929342 1.120713 1.807550 3.271261 21 H 1.120714 1.807554 2.185263 2.929423 2.179643 22 H 3.475762 4.330771 3.960559 4.919193 2.185903 23 H 3.960519 4.919275 3.475745 4.330763 3.297458 6 7 8 9 10 6 H 0.000000 7 C 3.696720 0.000000 8 H 4.814299 1.118141 0.000000 9 C 3.358419 1.504354 2.192771 0.000000 10 C 2.192772 2.393591 3.358421 1.344066 0.000000 11 C 2.191958 2.520949 3.501923 2.833744 2.438819 12 C 3.501917 1.536129 2.191952 2.438859 2.833811 13 H 4.336920 2.255173 2.477141 1.093158 2.175538 14 H 2.477146 3.445896 4.336923 2.175541 1.093159 15 C 4.379932 2.542968 2.859983 3.811642 4.195346 16 C 2.859896 3.516055 4.380137 4.195387 3.811631 17 O 4.085261 3.517539 4.085475 4.607762 4.607722 18 O 5.560528 3.207266 3.107077 4.614329 5.218152 19 O 3.107077 4.656223 5.560821 5.218239 4.614354 20 H 4.186232 2.179649 2.533086 3.430110 3.855744 21 H 2.533131 3.271145 4.186113 3.855723 3.430121 22 H 2.506362 3.297340 4.202223 3.265066 2.735799 23 H 4.202368 2.185905 2.506284 2.735977 3.265329 11 12 13 14 15 11 C 0.000000 12 C 1.549297 0.000000 13 H 3.847427 3.274903 0.000000 14 H 3.274855 3.847515 2.632293 0.000000 15 C 2.413458 1.511000 4.628123 5.237986 0.000000 16 C 1.510995 2.413464 5.238007 4.628056 2.285992 17 O 2.399653 2.399659 5.569316 5.569250 1.398534 18 O 3.624908 2.509178 5.278107 6.283781 1.219896 19 O 2.509168 3.624912 6.283827 5.278034 3.403899 20 H 3.329231 2.740149 4.231117 4.896500 2.563089 21 H 2.740098 3.328927 4.896498 4.231166 3.441148 22 H 1.120932 2.217645 4.133652 3.296501 3.168730 23 H 2.217641 1.120932 3.296685 4.133977 2.153580 16 17 18 19 20 16 C 0.000000 17 O 1.398533 0.000000 18 O 3.403896 2.218949 0.000000 19 O 1.219896 2.218954 4.417502 0.000000 20 H 3.441823 3.062891 2.933679 4.336378 0.000000 21 H 2.563179 3.062466 4.335425 2.934241 2.307169 22 H 2.153577 3.127403 4.333711 2.887889 4.421874 23 H 3.168582 3.127288 2.887999 4.333492 3.754891 21 22 23 21 H 0.000000 22 H 3.754915 0.000000 23 H 4.421616 2.363299 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): 1.2962215 0.9036314 0.6746279 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 475.4048710377 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000782 -0.000004 0.000283 Rot= 1.000000 -0.000003 -0.000179 -0.000001 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) = -0.159908999234 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 6 0.000038647 -0.000012178 -0.000001231 2 1 -0.000016969 0.000005991 -0.000015998 3 6 0.000037741 0.000010054 -0.000000710 4 1 -0.000016197 -0.000005666 -0.000015213 5 6 0.000026210 0.000014475 0.000021782 6 1 0.000001055 0.000002408 0.000001366 7 6 0.000026068 -0.000014835 0.000022595 8 1 0.000001101 -0.000002451 0.000001608 9 6 -0.000016201 0.000011145 0.000001725 10 6 -0.000016225 -0.000010636 0.000001042 11 6 -0.000024139 0.000007314 0.000038899 12 6 -0.000024561 -0.000006956 0.000038933 13 1 -0.000016126 -0.000007774 0.000006178 14 1 -0.000016417 0.000008137 0.000006200 15 6 -0.000060637 -0.000021562 0.000007827 16 6 -0.000060904 0.000022748 0.000008657 17 8 0.000094056 -0.000000368 -0.000083427 18 8 -0.000004468 -0.000023017 -0.000027137 19 8 -0.000004109 0.000023245 -0.000024129 20 1 0.000027694 -0.000005061 0.000002073 21 1 0.000028418 0.000005011 0.000001718 22 1 -0.000002031 -0.000000075 0.000003548 23 1 -0.000002006 0.000000051 0.000003693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094056 RMS 0.000024464 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 189 Maximum DWI gradient std dev = 0.124953282 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104557 -0.761838 1.408442 2 1 0 1.975970 -1.150373 1.993430 3 6 0 1.104278 0.763574 1.407896 4 1 0 1.975626 1.152851 1.992488 5 6 0 1.191850 -1.289084 -0.030671 6 1 0 1.219586 -2.406791 -0.044776 7 6 0 1.191203 1.289789 -0.031616 8 1 0 1.218373 2.407499 -0.046563 9 6 0 2.407753 0.672457 -0.665567 10 6 0 2.408109 -0.671610 -0.665042 11 6 0 -0.023790 -0.774892 -0.816503 12 6 0 -0.024251 0.774399 -0.816944 13 1 0 3.195951 1.316625 -1.063978 14 1 0 3.196648 -1.315674 -1.062947 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075476 -0.000590 0.157512 18 8 0 -1.879787 2.208191 0.075793 19 8 0 -1.878734 -2.209305 0.076440 20 1 0 0.171093 1.154480 1.889848 21 1 0 0.171450 -1.152732 1.890556 22 1 0 0.000894 -1.182193 -1.860525 23 1 0 -0.000003 1.181113 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183096 2.303224 1.119166 0.000000 5 C 1.535140 2.175102 2.508096 3.266576 0.000000 6 H 2.197941 2.510973 3.489236 4.170502 1.118140 7 C 2.508077 3.266659 1.535139 2.175102 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696712 9 C 2.838492 3.252601 2.450836 2.735465 2.393565 10 C 2.450862 2.735586 2.838450 3.252408 1.504322 11 C 2.494738 3.469258 2.930421 3.950226 1.536134 12 C 2.930286 3.950169 2.494716 3.469242 2.520930 13 H 3.847961 4.113658 3.284985 3.295148 3.445847 14 H 3.285018 3.295272 3.847902 4.113415 2.255108 15 C 3.483689 4.581593 2.941087 3.965771 3.515842 16 C 2.941253 3.965855 3.484107 4.581987 2.542946 17 O 3.500991 4.594215 3.501177 4.594452 3.517251 18 O 4.416258 5.461149 3.572962 4.433020 4.655880 19 O 3.573432 4.433388 4.416916 5.461815 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929360 2.179661 22 H 3.475761 4.330694 3.960561 4.919116 2.185902 23 H 3.960519 4.919198 3.475744 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192752 0.000000 10 C 2.192754 2.393569 3.358407 1.344067 0.000000 11 C 2.191949 2.520945 3.501913 2.833725 2.438799 12 C 3.501905 1.536130 2.191944 2.438841 2.833794 13 H 4.336890 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379897 2.542940 2.859949 3.811589 4.195294 16 C 2.859858 3.516033 4.380111 4.195338 3.811577 17 O 4.085115 3.517391 4.085338 4.607580 4.607537 18 O 5.560459 3.207176 3.106974 4.614227 5.218059 19 O 3.106973 4.656163 5.560763 5.218151 4.614253 20 H 4.186258 2.179669 2.533089 3.430035 3.855685 21 H 2.533133 3.271170 4.186135 3.855662 3.430044 22 H 2.506351 3.297338 4.202214 3.265060 2.735792 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274813 3.847481 2.632299 0.000000 15 C 2.413435 1.510974 4.628047 5.237915 0.000000 16 C 1.510969 2.413442 5.237939 4.627976 2.285982 17 O 2.399514 2.399520 5.569115 5.569045 1.398461 18 O 3.624872 2.509134 5.277981 6.283672 1.219884 19 O 2.509125 3.624877 6.283723 5.277905 3.403887 20 H 3.329383 2.740318 4.230975 4.896390 2.563331 21 H 2.740265 3.329067 4.896387 4.231023 3.441329 22 H 1.120931 2.217644 4.133638 3.296481 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218942 4.417496 0.000000 20 H 3.442028 3.063046 2.933805 4.336507 0.000000 21 H 2.563424 3.062605 4.335521 2.934386 2.307212 22 H 2.153554 3.127295 4.333704 2.887871 4.422025 23 H 3.168563 3.127176 2.887982 4.333478 3.755048 21 22 23 21 H 0.000000 22 H 3.755073 0.000000 23 H 4.421758 2.363305 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): 1.2962352 0.9036700 0.6746475 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 475.4093761127 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000002 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000001 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) = -0.159909024835 A.U. after 8 cycles NFock= 7 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037561 -0.000000731 0.000012130 2 1 0.000004236 -0.000000046 -0.000000568 3 6 0.000036834 -0.000000929 0.000012757 4 1 0.000004109 -0.000000066 -0.000000439 5 6 0.000007704 -0.000000218 0.000010987 6 1 0.000000650 -0.000000018 0.000000912 7 6 0.000007376 -0.000000053 0.000012148 8 1 0.000000600 -0.000000002 0.000001103 9 6 -0.000003145 0.000000350 -0.000011378 10 6 -0.000003064 0.000000267 -0.000012145 11 6 0.000000593 -0.000000074 0.000023414 12 6 0.000000731 0.000000254 0.000023526 13 1 -0.000000975 0.000000078 -0.000002264 14 1 -0.000000961 0.000000019 -0.000002391 15 6 -0.000009840 0.000000641 -0.000000161 16 6 -0.000009637 -0.000000246 0.000000629 17 8 -0.000028823 0.000000327 -0.000035355 18 8 -0.000026688 -0.000000742 -0.000022199 19 8 -0.000025883 0.000001408 -0.000019361 20 1 0.000003902 -0.000000138 0.000002614 21 1 0.000004022 -0.000000111 0.000002586 22 1 0.000000304 0.000000377 0.000001719 23 1 0.000000395 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037561 RMS 0.000011725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974312 Magnitude of analytic gradient = 0.0000973970 Magnitude of difference = 0.0000001069 Angle between gradients (degrees)= 0.0596 Pt 23 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166538800 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171452 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252599 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572965 4.433025 4.655879 19 O 3.573436 4.433394 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271292 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833794 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153556 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127176 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093738739 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025219 A.U. after 5 cycles NFock= 4 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037429 -0.000000740 0.000012177 2 1 0.000004203 -0.000000051 -0.000000535 3 6 0.000036688 -0.000000926 0.000012799 4 1 0.000004066 -0.000000064 -0.000000409 5 6 0.000007850 -0.000000226 0.000010952 6 1 0.000000666 -0.000000019 0.000000910 7 6 0.000007512 -0.000000048 0.000012121 8 1 0.000000613 -0.000000002 0.000001101 9 6 -0.000002953 0.000000346 -0.000011528 10 6 -0.000002870 0.000000268 -0.000012301 11 6 0.000000701 -0.000000088 0.000023414 12 6 0.000000849 0.000000264 0.000023527 13 1 -0.000000955 0.000000078 -0.000002294 14 1 -0.000000938 0.000000017 -0.000002423 15 6 -0.000009743 0.000000664 -0.000000059 16 6 -0.000009528 -0.000000280 0.000000738 17 8 -0.000029269 0.000000342 -0.000035392 18 8 -0.000026844 -0.000000762 -0.000022102 19 8 -0.000026024 0.000001449 -0.000019266 20 1 0.000003859 -0.000000146 0.000002569 21 1 0.000003978 -0.000000107 0.000002546 22 1 0.000000310 0.000000377 0.000001719 23 1 0.000000402 -0.000000347 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037429 RMS 0.000011738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974883 Magnitude of analytic gradient = 0.0000975036 Magnitude of difference = 0.0000001209 Angle between gradients (degrees)= 0.0705 Pt 23 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166567616 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572965 4.433024 4.655879 19 O 3.573436 4.433394 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093735243 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025223 A.U. after 2 cycles NFock= 1 Conv=0.15D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037432 -0.000000734 0.000012176 2 1 0.000004209 -0.000000055 -0.000000525 3 6 0.000036690 -0.000000937 0.000012798 4 1 0.000004082 -0.000000058 -0.000000396 5 6 0.000007857 -0.000000228 0.000010941 6 1 0.000000666 -0.000000020 0.000000909 7 6 0.000007522 -0.000000047 0.000012104 8 1 0.000000615 -0.000000002 0.000001101 9 6 -0.000002954 0.000000348 -0.000011532 10 6 -0.000002868 0.000000265 -0.000012303 11 6 0.000000697 -0.000000083 0.000023421 12 6 0.000000839 0.000000261 0.000023537 13 1 -0.000000957 0.000000077 -0.000002292 14 1 -0.000000942 0.000000020 -0.000002419 15 6 -0.000009772 0.000000623 -0.000000052 16 6 -0.000009573 -0.000000223 0.000000728 17 8 -0.000029173 0.000000333 -0.000035410 18 8 -0.000026855 -0.000000752 -0.000022106 19 8 -0.000026030 0.000001430 -0.000019252 20 1 0.000003842 -0.000000142 0.000002572 21 1 0.000003964 -0.000000108 0.000002544 22 1 0.000000310 0.000000378 0.000001719 23 1 0.000000400 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037432 RMS 0.000011737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000975013 Magnitude of analytic gradient = 0.0000974942 Magnitude of difference = 0.0000000378 Angle between gradients (degrees)= 0.0218 Pt 23 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166572433 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171452 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303224 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252599 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416260 5.461151 3.572965 4.433025 4.655879 19 O 3.573436 4.433393 4.416921 5.461821 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271292 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833794 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085111 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106974 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283672 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563337 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153556 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746476 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 475.4093730568 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025231 A.U. after 2 cycles NFock= 1 Conv=0.51D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037434 -0.000000734 0.000012174 2 1 0.000004220 -0.000000047 -0.000000533 3 6 0.000036672 -0.000000935 0.000012792 4 1 0.000004078 -0.000000055 -0.000000396 5 6 0.000007848 -0.000000228 0.000010943 6 1 0.000000667 -0.000000020 0.000000910 7 6 0.000007517 -0.000000047 0.000012107 8 1 0.000000613 -0.000000002 0.000001100 9 6 -0.000002950 0.000000350 -0.000011522 10 6 -0.000002867 0.000000267 -0.000012306 11 6 0.000000699 -0.000000084 0.000023425 12 6 0.000000840 0.000000256 0.000023522 13 1 -0.000000957 0.000000078 -0.000002291 14 1 -0.000000942 0.000000021 -0.000002421 15 6 -0.000009811 0.000000618 -0.000000119 16 6 -0.000009537 -0.000000234 0.000000771 17 8 -0.000029247 0.000000341 -0.000035488 18 8 -0.000026776 -0.000000743 -0.000022002 19 8 -0.000026022 0.000001433 -0.000019245 20 1 0.000003840 -0.000000146 0.000002571 21 1 0.000003972 -0.000000115 0.000002554 22 1 0.000000308 0.000000374 0.000001720 23 1 0.000000401 -0.000000348 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037434 RMS 0.000011736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974918 Magnitude of analytic gradient = 0.0000974867 Magnitude of difference = 0.0000001790 Angle between gradients (degrees)= 0.1052 Pt 23 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166572592 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975974 -1.150371 1.993428 3 6 0 1.104280 0.763576 1.407896 4 1 0 1.975630 1.152852 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024252 0.774398 -0.816945 13 1 0 3.195950 1.316624 -1.063978 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342650 -1.143456 -0.177913 17 8 0 -2.075476 -0.000590 0.157514 18 8 0 -1.879786 2.208191 0.075793 19 8 0 -1.878735 -2.209306 0.076437 20 1 0 0.171097 1.154482 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266576 0.000000 6 H 2.197941 2.510973 3.489236 4.170502 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450835 2.735461 2.393565 10 C 2.450861 2.735582 2.838449 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847959 4.113654 3.284983 3.295143 3.445847 14 H 3.285016 3.295267 3.847900 4.113412 2.255108 15 C 3.483691 4.581594 2.941089 3.965773 3.515841 16 C 2.941256 3.965858 3.484110 4.581990 2.542945 17 O 3.500991 4.594216 3.501178 4.594454 3.517249 18 O 4.416258 5.461149 3.572962 4.433022 4.655879 19 O 3.573436 4.433394 4.416920 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929360 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960520 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859948 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517390 4.085336 4.607578 4.607535 18 O 5.560458 3.207174 3.106972 4.614225 5.218057 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533089 3.430034 3.855684 21 H 2.533133 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569114 5.569043 1.398461 18 O 3.624872 2.509133 5.277979 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329386 2.740322 4.230973 4.896389 2.563336 21 H 2.740269 3.329070 4.896386 4.231021 3.441332 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442033 3.063049 2.933808 4.336514 0.000000 21 H 2.563430 3.062608 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127176 2.887981 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421761 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093755179 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025177 A.U. after 4 cycles NFock= 3 Conv=0.68D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037427 -0.000000736 0.000012174 2 1 0.000004203 -0.000000056 -0.000000527 3 6 0.000036691 -0.000000938 0.000012796 4 1 0.000004087 -0.000000060 -0.000000398 5 6 0.000007856 -0.000000229 0.000010946 6 1 0.000000666 -0.000000020 0.000000909 7 6 0.000007515 -0.000000046 0.000012106 8 1 0.000000615 -0.000000002 0.000001101 9 6 -0.000002954 0.000000348 -0.000011535 10 6 -0.000002868 0.000000265 -0.000012301 11 6 0.000000689 -0.000000081 0.000023408 12 6 0.000000835 0.000000259 0.000023530 13 1 -0.000000957 0.000000077 -0.000002294 14 1 -0.000000943 0.000000020 -0.000002421 15 6 -0.000009723 0.000000603 0.000000001 16 6 -0.000009583 -0.000000211 0.000000704 17 8 -0.000029138 0.000000334 -0.000035355 18 8 -0.000026902 -0.000000743 -0.000022155 19 8 -0.000026033 0.000001425 -0.000019262 20 1 0.000003842 -0.000000139 0.000002576 21 1 0.000003965 -0.000000104 0.000002542 22 1 0.000000312 0.000000380 0.000001718 23 1 0.000000400 -0.000000346 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037427 RMS 0.000011735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974923 Magnitude of analytic gradient = 0.0000974800 Magnitude of difference = 0.0000001838 Angle between gradients (degrees)= 0.1078 Pt 23 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166577710 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992484 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965858 3.484110 4.581991 2.542945 17 O 3.500989 4.594214 3.501177 4.594452 3.517248 18 O 4.416260 5.461151 3.572965 4.433025 4.655879 19 O 3.573437 4.433394 4.416921 5.461821 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085111 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569042 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329070 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063048 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335524 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746476 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 475.4093728640 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025231 A.U. after 4 cycles NFock= 3 Conv=0.71D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037423 -0.000000734 0.000012170 2 1 0.000004214 -0.000000055 -0.000000527 3 6 0.000036683 -0.000000934 0.000012793 4 1 0.000004079 -0.000000060 -0.000000399 5 6 0.000007855 -0.000000226 0.000010936 6 1 0.000000666 -0.000000020 0.000000909 7 6 0.000007520 -0.000000048 0.000012103 8 1 0.000000614 -0.000000002 0.000001101 9 6 -0.000002953 0.000000349 -0.000011530 10 6 -0.000002869 0.000000266 -0.000012303 11 6 0.000000705 -0.000000083 0.000023424 12 6 0.000000845 0.000000264 0.000023540 13 1 -0.000000957 0.000000077 -0.000002291 14 1 -0.000000942 0.000000021 -0.000002419 15 6 -0.000009771 0.000000652 -0.000000048 16 6 -0.000009539 -0.000000249 0.000000763 17 8 -0.000029235 0.000000334 -0.000035436 18 8 -0.000026829 -0.000000766 -0.000022100 19 8 -0.000026027 0.000001437 -0.000019261 20 1 0.000003845 -0.000000143 0.000002571 21 1 0.000003963 -0.000000111 0.000002548 22 1 0.000000308 0.000000377 0.000001720 23 1 0.000000400 -0.000000347 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037423 RMS 0.000011738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974800 Magnitude of analytic gradient = 0.0000975053 Magnitude of difference = 0.0000000767 Angle between gradients (degrees)= 0.0426 Pt 23 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166569150 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063978 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157515 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572964 4.433024 4.655879 19 O 3.573436 4.433393 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062606 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127176 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093736276 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025219 A.U. after 2 cycles NFock= 1 Conv=0.93D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037435 -0.000000734 0.000012175 2 1 0.000004214 -0.000000053 -0.000000530 3 6 0.000036687 -0.000000936 0.000012797 4 1 0.000004084 -0.000000058 -0.000000399 5 6 0.000007848 -0.000000229 0.000010950 6 1 0.000000666 -0.000000020 0.000000910 7 6 0.000007516 -0.000000047 0.000012112 8 1 0.000000615 -0.000000002 0.000001100 9 6 -0.000002951 0.000000347 -0.000011529 10 6 -0.000002869 0.000000265 -0.000012307 11 6 0.000000692 -0.000000083 0.000023416 12 6 0.000000835 0.000000259 0.000023529 13 1 -0.000000957 0.000000077 -0.000002294 14 1 -0.000000943 0.000000020 -0.000002423 15 6 -0.000009733 0.000000625 -0.000000003 16 6 -0.000009558 -0.000000224 0.000000747 17 8 -0.000029095 0.000000335 -0.000035244 18 8 -0.000026928 -0.000000757 -0.000022232 19 8 -0.000026083 0.000001432 -0.000019358 20 1 0.000003843 -0.000000143 0.000002575 21 1 0.000003967 -0.000000110 0.000002550 22 1 0.000000313 0.000000378 0.000001719 23 1 0.000000402 -0.000000346 0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037435 RMS 0.000011736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000975007 Magnitude of analytic gradient = 0.0000974876 Magnitude of difference = 0.0000002903 Angle between gradients (degrees)= 0.1705 Pt 23 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.166569779 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975974 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196646 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178329 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075473 -0.000590 0.157520 18 8 0 -1.879789 2.208191 0.075788 19 8 0 -1.878737 -2.209306 0.076433 20 1 0 0.171098 1.154482 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838449 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500986 4.594211 3.501174 4.594450 3.517247 18 O 4.416262 5.461153 3.572968 4.433028 4.655880 19 O 3.573439 4.433396 4.416923 5.461823 3.207301 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085110 3.517388 4.085335 4.607577 4.607534 18 O 5.560459 3.207177 3.106975 4.614227 5.218059 19 O 3.106973 4.656164 5.560765 5.218151 4.614253 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569112 5.569042 1.398461 18 O 3.624872 2.509133 5.277981 6.283672 1.219884 19 O 2.509124 3.624876 6.283723 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740269 3.329070 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218942 4.417497 0.000000 20 H 3.442034 3.063045 2.933815 4.336517 0.000000 21 H 2.563429 3.062602 4.335526 2.934397 2.307213 22 H 2.153554 3.127298 4.333703 2.887868 4.422029 23 H 3.168563 3.127178 2.887979 4.333476 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036700 0.6746475 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 475.4093681894 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025325 A.U. after 5 cycles NFock= 4 Conv=0.44D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037431 -0.000000736 0.000012174 2 1 0.000004209 -0.000000053 -0.000000525 3 6 0.000036687 -0.000000937 0.000012795 4 1 0.000004081 -0.000000059 -0.000000397 5 6 0.000007862 -0.000000227 0.000010935 6 1 0.000000667 -0.000000019 0.000000910 7 6 0.000007522 -0.000000048 0.000012101 8 1 0.000000614 -0.000000002 0.000001101 9 6 -0.000002955 0.000000350 -0.000011532 10 6 -0.000002866 0.000000266 -0.000012301 11 6 0.000000708 -0.000000090 0.000023427 12 6 0.000000849 0.000000265 0.000023537 13 1 -0.000000957 0.000000077 -0.000002290 14 1 -0.000000942 0.000000021 -0.000002418 15 6 -0.000009799 0.000000671 -0.000000098 16 6 -0.000009552 -0.000000275 0.000000737 17 8 -0.000029312 0.000000337 -0.000035501 18 8 -0.000026776 -0.000000772 -0.000022025 19 8 -0.000025984 0.000001451 -0.000019202 20 1 0.000003843 -0.000000142 0.000002572 21 1 0.000003966 -0.000000109 0.000002544 22 1 0.000000306 0.000000376 0.000001719 23 1 0.000000399 -0.000000348 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037431 RMS 0.000011739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974957 Magnitude of analytic gradient = 0.0000975075 Magnitude of difference = 0.0000002926 Angle between gradients (degrees)= 0.1718 Pt 23 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166556807 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763576 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572965 4.433024 4.655879 19 O 3.573436 4.433394 4.416921 5.461821 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093728143 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025223 A.U. after 5 cycles NFock= 4 Conv=0.42D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037431 -0.000000733 0.000012175 2 1 0.000004214 -0.000000054 -0.000000528 3 6 0.000036687 -0.000000935 0.000012797 4 1 0.000004081 -0.000000059 -0.000000396 5 6 0.000007851 -0.000000230 0.000010944 6 1 0.000000666 -0.000000020 0.000000908 7 6 0.000007518 -0.000000045 0.000012109 8 1 0.000000615 -0.000000002 0.000001101 9 6 -0.000002950 0.000000347 -0.000011529 10 6 -0.000002869 0.000000266 -0.000012305 11 6 0.000000688 -0.000000075 0.000023415 12 6 0.000000831 0.000000254 0.000023529 13 1 -0.000000957 0.000000078 -0.000002293 14 1 -0.000000942 0.000000019 -0.000002421 15 6 -0.000009777 0.000000575 -0.000000068 16 6 -0.000009574 -0.000000184 0.000000728 17 8 -0.000029132 0.000000335 -0.000035417 18 8 -0.000026862 -0.000000727 -0.000022085 19 8 -0.000026037 0.000001411 -0.000019243 20 1 0.000003841 -0.000000143 0.000002573 21 1 0.000003965 -0.000000111 0.000002548 22 1 0.000000310 0.000000378 0.000001719 23 1 0.000000401 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037431 RMS 0.000011735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974993 Magnitude of analytic gradient = 0.0000974766 Magnitude of difference = 0.0000001071 Angle between gradients (degrees)= 0.0615 Pt 23 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166571001 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154482 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838449 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965858 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416260 5.461151 3.572965 4.433025 4.655879 19 O 3.573436 4.433394 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563337 21 H 2.740268 3.329070 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335524 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746476 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 475.4093728166 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025228 A.U. after 2 cycles NFock= 1 Conv=0.34D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037421 -0.000000735 0.000012172 2 1 0.000004206 -0.000000054 -0.000000523 3 6 0.000036686 -0.000000936 0.000012792 4 1 0.000004084 -0.000000060 -0.000000399 5 6 0.000007860 -0.000000228 0.000010938 6 1 0.000000668 -0.000000019 0.000000911 7 6 0.000007518 -0.000000047 0.000012095 8 1 0.000000613 -0.000000002 0.000001099 9 6 -0.000002959 0.000000349 -0.000011541 10 6 -0.000002863 0.000000266 -0.000012291 11 6 0.000000702 -0.000000085 0.000023423 12 6 0.000000840 0.000000258 0.000023532 13 1 -0.000000957 0.000000077 -0.000002293 14 1 -0.000000941 0.000000021 -0.000002417 15 6 -0.000009773 0.000000621 -0.000000040 16 6 -0.000009532 -0.000000230 0.000000794 17 8 -0.000029240 0.000000337 -0.000035473 18 8 -0.000026813 -0.000000744 -0.000022070 19 8 -0.000026030 0.000001429 -0.000019280 20 1 0.000003845 -0.000000139 0.000002574 21 1 0.000003962 -0.000000106 0.000002542 22 1 0.000000307 0.000000376 0.000001719 23 1 0.000000396 -0.000000348 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037421 RMS 0.000011739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974811 Magnitude of analytic gradient = 0.0000975098 Magnitude of difference = 0.0000001161 Angle between gradients (degrees)= 0.0661 Pt 23 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166565568 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975972 -1.150372 1.993429 3 6 0 1.104280 0.763576 1.407896 4 1 0 1.975632 1.152851 1.992484 5 6 0 1.191849 -1.289083 -0.030669 6 1 0 1.219584 -2.406791 -0.044773 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665040 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062944 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342650 -1.143456 -0.177913 17 8 0 -2.075475 -0.000590 0.157515 18 8 0 -1.879786 2.208191 0.075792 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171452 -1.152729 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510972 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252599 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252404 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284982 3.295143 3.445847 14 H 3.285016 3.295268 3.847899 4.113410 2.255108 15 C 3.483690 4.581593 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581991 2.542945 17 O 3.500990 4.594214 3.501178 4.594454 3.517248 18 O 4.416258 5.461149 3.572964 4.433024 4.655879 19 O 3.573436 4.433393 4.416921 5.461821 3.207299 20 H 2.185265 2.929275 1.120678 1.807450 3.271292 21 H 1.120678 1.807452 2.185259 2.929361 2.179661 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833794 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379895 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517390 4.085336 4.607578 4.607535 18 O 5.560458 3.207174 3.106973 4.614225 5.218057 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186134 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265058 2.735791 23 H 4.202365 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569114 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329388 2.740323 4.230973 4.896389 2.563337 21 H 2.740268 3.329069 4.896386 4.231021 3.441330 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442035 3.063050 2.933810 4.336516 0.000000 21 H 2.563429 3.062605 4.335522 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422030 23 H 3.168563 3.127176 2.887980 4.333476 3.755052 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421759 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093741397 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025203 A.U. after 4 cycles NFock= 3 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037431 -0.000000729 0.000012176 2 1 0.000004219 -0.000000053 -0.000000529 3 6 0.000036686 -0.000000930 0.000012796 4 1 0.000004079 -0.000000057 -0.000000398 5 6 0.000007846 -0.000000227 0.000010947 6 1 0.000000666 -0.000000020 0.000000909 7 6 0.000007520 -0.000000046 0.000012112 8 1 0.000000615 -0.000000001 0.000001101 9 6 -0.000002945 0.000000345 -0.000011519 10 6 -0.000002874 0.000000263 -0.000012315 11 6 0.000000690 -0.000000081 0.000023418 12 6 0.000000838 0.000000259 0.000023533 13 1 -0.000000957 0.000000076 -0.000002291 14 1 -0.000000943 0.000000019 -0.000002424 15 6 -0.000009761 0.000000614 -0.000000060 16 6 -0.000009586 -0.000000225 0.000000688 17 8 -0.000029141 0.000000336 -0.000035374 18 8 -0.000026874 -0.000000752 -0.000022107 19 8 -0.000026032 0.000001434 -0.000019244 20 1 0.000003842 -0.000000144 0.000002571 21 1 0.000003966 -0.000000112 0.000002553 22 1 0.000000311 0.000000378 0.000001719 23 1 0.000000404 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037431 RMS 0.000011734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974988 Magnitude of analytic gradient = 0.0000974733 Magnitude of difference = 0.0000001164 Angle between gradients (degrees)= 0.0667 Pt 23 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166572627 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992484 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416260 5.461151 3.572965 4.433025 4.655879 19 O 3.573436 4.433394 4.416921 5.461821 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085111 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569042 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740323 4.230973 4.896389 2.563337 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746476 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 475.4093729624 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025230 A.U. after 4 cycles NFock= 3 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037429 -0.000000737 0.000012172 2 1 0.000004208 -0.000000052 -0.000000530 3 6 0.000036681 -0.000000939 0.000012793 4 1 0.000004083 -0.000000057 -0.000000396 5 6 0.000007854 -0.000000227 0.000010940 6 1 0.000000666 -0.000000019 0.000000909 7 6 0.000007519 -0.000000048 0.000012103 8 1 0.000000615 -0.000000002 0.000001101 9 6 -0.000002957 0.000000349 -0.000011536 10 6 -0.000002865 0.000000265 -0.000012297 11 6 0.000000702 -0.000000083 0.000023422 12 6 0.000000842 0.000000263 0.000023534 13 1 -0.000000956 0.000000078 -0.000002293 14 1 -0.000000943 0.000000021 -0.000002419 15 6 -0.000009765 0.000000638 -0.000000046 16 6 -0.000009548 -0.000000234 0.000000754 17 8 -0.000029215 0.000000334 -0.000035426 18 8 -0.000026838 -0.000000757 -0.000022101 19 8 -0.000026029 0.000001430 -0.000019259 20 1 0.000003841 -0.000000142 0.000002574 21 1 0.000003968 -0.000000109 0.000002545 22 1 0.000000308 0.000000377 0.000001719 23 1 0.000000399 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037429 RMS 0.000011737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974835 Magnitude of analytic gradient = 0.0000974989 Magnitude of difference = 0.0000000419 Angle between gradients (degrees)= 0.0229 Pt 23 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166569844 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572965 4.433024 4.655879 19 O 3.573436 4.433394 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093733514 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025220 A.U. after 2 cycles NFock= 1 Conv=0.44D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037430 -0.000000733 0.000012174 2 1 0.000004213 -0.000000054 -0.000000529 3 6 0.000036687 -0.000000935 0.000012796 4 1 0.000004083 -0.000000059 -0.000000398 5 6 0.000007851 -0.000000228 0.000010947 6 1 0.000000666 -0.000000020 0.000000910 7 6 0.000007517 -0.000000047 0.000012109 8 1 0.000000614 -0.000000002 0.000001100 9 6 -0.000002944 0.000000348 -0.000011516 10 6 -0.000002876 0.000000266 -0.000012319 11 6 0.000000693 -0.000000083 0.000023417 12 6 0.000000837 0.000000259 0.000023532 13 1 -0.000000956 0.000000077 -0.000002291 14 1 -0.000000944 0.000000020 -0.000002424 15 6 -0.000009755 0.000000625 -0.000000040 16 6 -0.000009560 -0.000000228 0.000000734 17 8 -0.000029143 0.000000335 -0.000035329 18 8 -0.000026883 -0.000000756 -0.000022155 19 8 -0.000026053 0.000001433 -0.000019297 20 1 0.000003843 -0.000000142 0.000002574 21 1 0.000003966 -0.000000109 0.000002549 22 1 0.000000312 0.000000378 0.000001719 23 1 0.000000401 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037430 RMS 0.000011736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974957 Magnitude of analytic gradient = 0.0000974834 Magnitude of difference = 0.0000001357 Angle between gradients (degrees)= 0.0794 Pt 23 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166570841 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196646 -1.315674 -1.062946 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075474 -0.000590 0.157518 18 8 0 -1.879788 2.208191 0.075789 19 8 0 -1.878736 -2.209306 0.076435 20 1 0 0.171098 1.154482 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838449 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113654 3.284982 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500988 4.594213 3.501176 4.594451 3.517247 18 O 4.416261 5.461152 3.572966 4.433026 4.655880 19 O 3.573437 4.433395 4.416922 5.461821 3.207300 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085111 3.517389 4.085335 4.607577 4.607534 18 O 5.560459 3.207176 3.106974 4.614226 5.218058 19 O 3.106973 4.656164 5.560764 5.218151 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569042 1.398461 18 O 3.624872 2.509133 5.277981 6.283672 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740323 4.230973 4.896389 2.563337 21 H 2.740268 3.329070 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063047 2.933813 4.336516 0.000000 21 H 2.563429 3.062604 4.335525 2.934395 2.307213 22 H 2.153554 3.127297 4.333703 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333476 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746475 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 475.4093707795 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025273 A.U. after 4 cycles NFock= 3 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037429 -0.000000738 0.000012173 2 1 0.000004210 -0.000000052 -0.000000526 3 6 0.000036685 -0.000000939 0.000012794 4 1 0.000004081 -0.000000058 -0.000000397 5 6 0.000007857 -0.000000228 0.000010936 6 1 0.000000667 -0.000000019 0.000000909 7 6 0.000007522 -0.000000048 0.000012101 8 1 0.000000614 -0.000000002 0.000001102 9 6 -0.000002961 0.000000350 -0.000011543 10 6 -0.000002861 0.000000266 -0.000012290 11 6 0.000000705 -0.000000084 0.000023426 12 6 0.000000844 0.000000262 0.000023537 13 1 -0.000000957 0.000000078 -0.000002293 14 1 -0.000000941 0.000000021 -0.000002417 15 6 -0.000009780 0.000000644 -0.000000063 16 6 -0.000009549 -0.000000249 0.000000752 17 8 -0.000029258 0.000000337 -0.000035474 18 8 -0.000026811 -0.000000758 -0.000022066 19 8 -0.000026010 0.000001440 -0.000019234 20 1 0.000003843 -0.000000143 0.000002572 21 1 0.000003966 -0.000000110 0.000002545 22 1 0.000000307 0.000000376 0.000001720 23 1 0.000000398 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037429 RMS 0.000011739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974893 Magnitude of analytic gradient = 0.0000975078 Magnitude of difference = 0.0000001508 Angle between gradients (degrees)= 0.0879 Pt 23 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166563878 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763576 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157515 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171452 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252599 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572964 4.433024 4.655879 19 O 3.573436 4.433393 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271292 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833794 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127176 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093733222 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025218 A.U. after 4 cycles NFock= 3 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037432 -0.000000732 0.000012174 2 1 0.000004214 -0.000000054 -0.000000528 3 6 0.000036686 -0.000000934 0.000012796 4 1 0.000004081 -0.000000059 -0.000000396 5 6 0.000007851 -0.000000229 0.000010945 6 1 0.000000667 -0.000000020 0.000000909 7 6 0.000007516 -0.000000045 0.000012112 8 1 0.000000615 -0.000000002 0.000001100 9 6 -0.000002948 0.000000346 -0.000011526 10 6 -0.000002870 0.000000266 -0.000012309 11 6 0.000000689 -0.000000080 0.000023413 12 6 0.000000833 0.000000257 0.000023526 13 1 -0.000000957 0.000000077 -0.000002292 14 1 -0.000000942 0.000000020 -0.000002423 15 6 -0.000009772 0.000000602 -0.000000067 16 6 -0.000009572 -0.000000206 0.000000727 17 8 -0.000029150 0.000000334 -0.000035391 18 8 -0.000026858 -0.000000743 -0.000022096 19 8 -0.000026034 0.000001422 -0.000019253 20 1 0.000003841 -0.000000143 0.000002573 21 1 0.000003965 -0.000000110 0.000002549 22 1 0.000000310 0.000000378 0.000001719 23 1 0.000000402 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037432 RMS 0.000011734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000975006 Magnitude of analytic gradient = 0.0000974739 Magnitude of difference = 0.0000000755 Angle between gradients (degrees)= 0.0415 Pt 23 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166571429 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289084 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154482 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838449 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113654 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965858 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594452 3.517248 18 O 4.416260 5.461151 3.572965 4.433025 4.655879 19 O 3.573437 4.433394 4.416921 5.461821 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919116 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085111 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569042 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563337 21 H 2.740269 3.329070 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063048 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335524 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746476 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 475.4093726118 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025231 A.U. after 2 cycles NFock= 1 Conv=0.98D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037417 -0.000000735 0.000012172 2 1 0.000004203 -0.000000055 -0.000000521 3 6 0.000036688 -0.000000936 0.000012792 4 1 0.000004085 -0.000000061 -0.000000400 5 6 0.000007861 -0.000000228 0.000010937 6 1 0.000000667 -0.000000019 0.000000911 7 6 0.000007518 -0.000000047 0.000012090 8 1 0.000000614 -0.000000002 0.000001099 9 6 -0.000002965 0.000000349 -0.000011554 10 6 -0.000002857 0.000000265 -0.000012276 11 6 0.000000706 -0.000000084 0.000023424 12 6 0.000000841 0.000000259 0.000023535 13 1 -0.000000957 0.000000077 -0.000002293 14 1 -0.000000940 0.000000020 -0.000002414 15 6 -0.000009805 0.000000623 -0.000000106 16 6 -0.000009552 -0.000000234 0.000000745 17 8 -0.000029294 0.000000337 -0.000035587 18 8 -0.000026756 -0.000000746 -0.000021944 19 8 -0.000025984 0.000001431 -0.000019179 20 1 0.000003846 -0.000000138 0.000002574 21 1 0.000003960 -0.000000105 0.000002540 22 1 0.000000309 0.000000376 0.000001719 23 1 0.000000395 -0.000000348 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037417 RMS 0.000011737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974795 Magnitude of analytic gradient = 0.0000974951 Magnitude of difference = 0.0000003012 Angle between gradients (degrees)= 0.1768 Pt 23 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166570346 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104557 -0.761837 1.408443 2 1 0 1.975971 -1.150372 1.993430 3 6 0 1.104280 0.763576 1.407896 4 1 0 1.975632 1.152852 1.992484 5 6 0 1.191849 -1.289083 -0.030669 6 1 0 1.219584 -2.406791 -0.044773 7 6 0 1.191202 1.289790 -0.031617 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672456 -0.665568 10 6 0 2.408108 -0.671610 -0.665040 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024252 0.774398 -0.816945 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315675 -1.062944 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342650 -1.143456 -0.177913 17 8 0 -2.075477 -0.000590 0.157512 18 8 0 -1.879785 2.208191 0.075795 19 8 0 -1.878734 -2.209306 0.076438 20 1 0 0.171099 1.154484 1.889851 21 1 0 0.171451 -1.152729 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510972 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252599 2.450834 2.735460 2.393565 10 C 2.450861 2.735583 2.838448 3.252404 1.504322 11 C 2.494740 3.469259 2.930423 3.950227 1.536134 12 C 2.930287 3.950169 2.494718 3.469243 2.520930 13 H 3.847960 4.113656 3.284982 3.295142 3.445847 14 H 3.285016 3.295268 3.847899 4.113409 2.255108 15 C 3.483690 4.581593 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484111 4.581991 2.542945 17 O 3.500992 4.594216 3.501180 4.594456 3.517249 18 O 4.416256 5.461147 3.572961 4.433021 4.655878 19 O 3.573434 4.433391 4.416920 5.461819 3.207298 20 H 2.185265 2.929275 1.120678 1.807450 3.271292 21 H 1.120678 1.807452 2.185259 2.929361 2.179661 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833794 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379895 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516034 4.380111 4.195337 3.811576 17 O 4.085113 3.517391 4.085337 4.607579 4.607536 18 O 5.560457 3.207173 3.106971 4.614224 5.218057 19 O 3.106971 4.656163 5.560764 5.218150 4.614251 20 H 4.186260 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271169 4.186134 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265058 2.735791 23 H 4.202365 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847390 3.274864 0.000000 14 H 3.274812 3.847481 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569114 5.569043 1.398461 18 O 3.624872 2.509133 5.277979 6.283671 1.219884 19 O 2.509124 3.624876 6.283721 5.277903 3.403888 20 H 3.329388 2.740323 4.230973 4.896389 2.563337 21 H 2.740268 3.329069 4.896386 4.231021 3.441329 22 H 1.120931 2.217643 4.133636 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153556 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442036 3.063053 2.933807 4.336515 0.000000 21 H 2.563429 3.062607 4.335519 2.934391 2.307213 22 H 2.153554 3.127296 4.333705 2.887870 4.422030 23 H 3.168562 3.127175 2.887982 4.333477 3.755052 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421759 2.363305 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): 1.2962348 0.9036703 0.6746476 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 475.4093777875 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025112 A.U. after 5 cycles NFock= 4 Conv=0.42D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037427 -0.000000725 0.000012174 2 1 0.000004221 -0.000000053 -0.000000530 3 6 0.000036680 -0.000000927 0.000012793 4 1 0.000004076 -0.000000057 -0.000000398 5 6 0.000007841 -0.000000228 0.000010947 6 1 0.000000666 -0.000000020 0.000000909 7 6 0.000007518 -0.000000045 0.000012112 8 1 0.000000615 -0.000000001 0.000001101 9 6 -0.000002941 0.000000344 -0.000011511 10 6 -0.000002879 0.000000263 -0.000012323 11 6 0.000000682 -0.000000077 0.000023412 12 6 0.000000834 0.000000253 0.000023525 13 1 -0.000000957 0.000000077 -0.000002291 14 1 -0.000000942 0.000000018 -0.000002426 15 6 -0.000009734 0.000000572 -0.000000003 16 6 -0.000009570 -0.000000188 0.000000733 17 8 -0.000029071 0.000000337 -0.000035323 18 8 -0.000026917 -0.000000730 -0.000022176 19 8 -0.000026069 0.000001414 -0.000019305 20 1 0.000003842 -0.000000146 0.000002570 21 1 0.000003965 -0.000000113 0.000002554 22 1 0.000000310 0.000000378 0.000001719 23 1 0.000000404 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037427 RMS 0.000011734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974843 Magnitude of analytic gradient = 0.0000974701 Magnitude of difference = 0.0000003036 Angle between gradients (degrees)= 0.1783 Pt 23 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166583344 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992484 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046564 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063979 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343227 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416260 5.461151 3.572965 4.433025 4.655879 19 O 3.573436 4.433394 4.416921 5.461821 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085111 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656164 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569042 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740323 4.230973 4.896389 2.563337 21 H 2.740268 3.329070 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127297 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036701 0.6746476 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 475.4093733401 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025224 A.U. after 5 cycles NFock= 4 Conv=0.41D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037427 -0.000000738 0.000012172 2 1 0.000004207 -0.000000051 -0.000000531 3 6 0.000036681 -0.000000939 0.000012792 4 1 0.000004084 -0.000000057 -0.000000395 5 6 0.000007854 -0.000000226 0.000010939 6 1 0.000000666 -0.000000020 0.000000909 7 6 0.000007520 -0.000000049 0.000012099 8 1 0.000000615 -0.000000002 0.000001101 9 6 -0.000002954 0.000000349 -0.000011530 10 6 -0.000002868 0.000000264 -0.000012302 11 6 0.000000709 -0.000000089 0.000023423 12 6 0.000000846 0.000000267 0.000023536 13 1 -0.000000956 0.000000078 -0.000002292 14 1 -0.000000944 0.000000022 -0.000002419 15 6 -0.000009758 0.000000677 -0.000000035 16 6 -0.000009541 -0.000000270 0.000000753 17 8 -0.000029256 0.000000333 -0.000035412 18 8 -0.000026829 -0.000000779 -0.000022115 19 8 -0.000026020 0.000001448 -0.000019267 20 1 0.000003841 -0.000000142 0.000002573 21 1 0.000003969 -0.000000109 0.000002545 22 1 0.000000308 0.000000377 0.000001719 23 1 0.000000399 -0.000000346 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037427 RMS 0.000011738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974797 Magnitude of analytic gradient = 0.0000975043 Magnitude of difference = 0.0000001100 Angle between gradients (degrees)= 0.0630 Pt 23 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.166569323 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104558 -0.761837 1.408443 2 1 0 1.975973 -1.150372 1.993429 3 6 0 1.104280 0.763575 1.407896 4 1 0 1.975631 1.152851 1.992485 5 6 0 1.191849 -1.289083 -0.030670 6 1 0 1.219584 -2.406791 -0.044774 7 6 0 1.191202 1.289790 -0.031616 8 1 0 1.218372 2.407500 -0.046563 9 6 0 2.407751 0.672457 -0.665567 10 6 0 2.408108 -0.671610 -0.665041 11 6 0 -0.023791 -0.774892 -0.816503 12 6 0 -0.024251 0.774398 -0.816944 13 1 0 3.195950 1.316624 -1.063978 14 1 0 3.196647 -1.315674 -1.062945 15 6 0 -1.343226 1.142526 -0.178330 16 6 0 -1.342649 -1.143456 -0.177912 17 8 0 -2.075475 -0.000590 0.157516 18 8 0 -1.879787 2.208191 0.075791 19 8 0 -1.878735 -2.209306 0.076436 20 1 0 0.171098 1.154483 1.889851 21 1 0 0.171453 -1.152730 1.890560 22 1 0 0.000895 -1.182193 -1.860525 23 1 0 -0.000004 1.181112 -1.861205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119165 0.000000 3 C 1.525413 2.183092 0.000000 4 H 2.183095 2.303223 1.119166 0.000000 5 C 1.535140 2.175101 2.508097 3.266575 0.000000 6 H 2.197941 2.510973 3.489236 4.170501 1.118140 7 C 2.508077 3.266659 1.535139 2.175101 2.578873 8 H 3.489226 4.170609 2.197944 2.511036 3.696713 9 C 2.838491 3.252598 2.450834 2.735461 2.393565 10 C 2.450861 2.735583 2.838448 3.252405 1.504322 11 C 2.494740 3.469259 2.930422 3.950227 1.536134 12 C 2.930287 3.950169 2.494717 3.469243 2.520930 13 H 3.847960 4.113655 3.284983 3.295143 3.445847 14 H 3.285016 3.295268 3.847900 4.113411 2.255108 15 C 3.483690 4.581594 2.941089 3.965773 3.515841 16 C 2.941255 3.965857 3.484110 4.581990 2.542945 17 O 3.500989 4.594214 3.501177 4.594453 3.517248 18 O 4.416259 5.461151 3.572965 4.433024 4.655879 19 O 3.573436 4.433394 4.416921 5.461820 3.207299 20 H 2.185265 2.929276 1.120678 1.807450 3.271291 21 H 1.120678 1.807452 2.185259 2.929361 2.179662 22 H 3.475762 4.330693 3.960562 4.919115 2.185902 23 H 3.960519 4.919198 3.475745 4.330688 3.297460 6 7 8 9 10 6 H 0.000000 7 C 3.696713 0.000000 8 H 4.814291 1.118140 0.000000 9 C 3.358406 1.504323 2.192753 0.000000 10 C 2.192754 2.393569 3.358408 1.344067 0.000000 11 C 2.191949 2.520945 3.501912 2.833725 2.438798 12 C 3.501905 1.536130 2.191944 2.438841 2.833793 13 H 4.336891 2.255107 2.477087 1.093134 2.175528 14 H 2.477092 3.445851 4.336891 2.175530 1.093133 15 C 4.379896 2.542939 2.859949 3.811588 4.195293 16 C 2.859857 3.516033 4.380111 4.195337 3.811576 17 O 4.085112 3.517389 4.085336 4.607578 4.607535 18 O 5.560458 3.207175 3.106973 4.614226 5.218058 19 O 3.106972 4.656163 5.560764 5.218150 4.614252 20 H 4.186259 2.179669 2.533088 3.430034 3.855684 21 H 2.533134 3.271170 4.186135 3.855661 3.430043 22 H 2.506351 3.297338 4.202214 3.265059 2.735791 23 H 4.202364 2.185905 2.506271 2.735977 3.265332 11 12 13 14 15 11 C 0.000000 12 C 1.549290 0.000000 13 H 3.847391 3.274864 0.000000 14 H 3.274812 3.847480 2.632299 0.000000 15 C 2.413435 1.510974 4.628046 5.237914 0.000000 16 C 1.510969 2.413442 5.237938 4.627975 2.285982 17 O 2.399513 2.399520 5.569113 5.569043 1.398461 18 O 3.624872 2.509133 5.277980 6.283671 1.219884 19 O 2.509124 3.624876 6.283722 5.277904 3.403888 20 H 3.329387 2.740322 4.230973 4.896389 2.563336 21 H 2.740268 3.329069 4.896386 4.231021 3.441331 22 H 1.120931 2.217643 4.133637 3.296480 3.168716 23 H 2.217639 1.120931 3.296674 4.133974 2.153557 16 17 18 19 20 16 C 0.000000 17 O 1.398459 0.000000 18 O 3.403883 2.218938 0.000000 19 O 1.219884 2.218943 4.417497 0.000000 20 H 3.442034 3.063049 2.933811 4.336515 0.000000 21 H 2.563429 3.062605 4.335523 2.934394 2.307213 22 H 2.153554 3.127296 4.333704 2.887869 4.422029 23 H 3.168563 3.127177 2.887980 4.333477 3.755051 21 22 23 21 H 0.000000 22 H 3.755076 0.000000 23 H 4.421760 2.363305 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): 1.2962348 0.9036702 0.6746476 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 475.4093734122 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Exo product\Exo product_opt freq TS_5_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.159909025217 A.U. after 2 cycles NFock= 1 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037431 -0.000000734 0.000012175 2 1 0.000004213 -0.000000054 -0.000000529 3 6 0.000036688 -0.000000936 0.000012797 4 1 0.000004084 -0.000000058 -0.000000399 5 6 0.000007851 -0.000000228 0.000010948 6 1 0.000000667 -0.000000020 0.000000910 7 6 0.000007515 -0.000000047 0.000012113 8 1 0.000000614 -0.000000002 0.000001100 9 6 -0.000002951 0.000000348 -0.000011529 10 6 -0.000002868 0.000000266 -0.000012306 11 6 0.000000693 -0.000000083 0.000023418 12 6 0.000000836 0.000000259 0.000023529 13 1 -0.000000957 0.000000078 -0.000002293 14 1 -0.000000943 0.000000020 -0.000002422 15 6 -0.000009778 0.000000626 -0.000000093 16 6 -0.000009566 -0.000000229 0.000000717 17 8 -0.000029141 0.000000337 -0.000035346 18 8 -0.000026864 -0.000000758 -0.000022100 19 8 -0.000026048 0.000001436 -0.000019271 20 1 0.000003843 -0.000000142 0.000002575 21 1 0.000003966 -0.000000109 0.000002549 22 1 0.000000312 0.000000377 0.000001720 23 1 0.000000403 -0.000000347 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037431 RMS 0.000011734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000974993 Magnitude of analytic gradient = 0.0000974691 Magnitude of difference = 0.0000001088 Angle between gradients (degrees)= 0.0614 Pt 23 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.166574825 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Fri Dec 11 16:35:26 2015. Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1