Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7388. 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_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=19,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=19,44=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=19,44=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=19,44=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 = 19 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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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_3.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 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031036 -0.759743 1.447016 2 1 0 1.755758 -1.127079 2.227594 3 6 0 1.030412 0.762151 1.445919 4 1 0 1.753725 1.131263 2.226960 5 6 0 1.451864 -1.358992 0.150831 6 1 0 1.277453 -2.441812 0.042218 7 6 0 1.452408 1.359671 0.149324 8 1 0 1.278838 2.442508 0.039469 9 6 0 2.368969 0.703018 -0.653606 10 6 0 2.368708 -0.703623 -0.652877 11 6 0 -0.239920 -0.698158 -1.104574 12 6 0 -0.240542 0.698581 -1.104543 13 1 0 2.970554 1.250957 -1.393348 14 1 0 2.969682 -1.252626 -1.392328 15 6 0 -1.361532 1.139473 -0.229903 16 6 0 -1.360497 -1.140246 -0.230070 17 8 0 -2.011404 -0.000724 0.285083 18 8 0 -1.822775 2.218367 0.104649 19 8 0 -1.820409 -2.219626 0.104738 20 1 0 0.018750 1.147608 1.747280 21 1 0 0.020065 -1.145605 1.750177 22 1 0 0.147218 -1.352623 -1.889231 23 1 0 0.145177 1.353515 -1.889500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126702 0.000000 3 C 1.521895 2.169408 0.000000 4 H 2.169447 2.258344 1.126699 0.000000 5 C 1.488721 2.111653 2.520738 3.256194 0.000000 6 H 2.205343 2.594835 3.506677 4.215069 1.102142 7 C 2.520610 3.255020 1.488714 2.111761 2.718663 8 H 3.506709 4.213941 2.205316 2.594224 3.807065 9 C 2.888312 3.467938 2.490630 2.976505 2.395847 10 C 2.490395 2.975254 2.888680 3.469650 1.384218 11 C 2.851269 3.907690 3.201759 4.291914 2.207912 12 C 3.202199 4.292014 2.850302 3.906818 2.945133 13 H 3.984007 4.499112 3.473402 3.821208 3.391570 14 H 3.473205 3.820106 3.984437 4.501192 2.167124 15 C 3.484747 4.571000 2.944851 3.967502 3.781861 16 C 2.945646 3.968794 3.484896 4.571119 2.846455 17 O 3.344046 4.385605 3.343974 4.385029 3.722518 18 O 4.337664 5.338988 3.472786 4.298529 4.850039 19 O 3.473285 4.299901 4.337850 5.339169 3.383871 20 H 2.180108 2.902086 1.123768 1.800139 3.299319 21 H 1.123770 1.800249 2.180116 2.901212 2.157194 22 H 3.501883 4.425666 4.046669 5.068884 2.421569 23 H 4.047585 5.069298 3.501196 4.425163 3.637042 6 7 8 9 10 6 H 0.000000 7 C 3.807014 0.000000 8 H 4.884322 1.102148 0.000000 9 C 3.400814 1.384187 2.166695 0.000000 10 C 2.166864 2.395895 3.400779 1.406640 0.000000 11 C 2.580287 2.944639 3.671409 2.995491 2.647452 12 C 3.671708 2.208009 2.580419 2.648190 2.996391 13 H 4.308595 2.167123 2.516876 1.099709 2.175063 14 H 2.517087 3.391593 4.308481 2.175111 1.099710 15 C 4.456893 2.847904 2.956690 3.779769 4.182176 16 C 2.954149 3.782322 4.458124 4.181617 3.778409 17 O 4.102984 3.723856 4.105533 4.534761 4.534227 18 O 5.597551 3.386175 3.110384 4.521277 5.165307 19 O 3.106449 4.850226 5.598669 5.164089 4.518955 20 H 4.168395 2.157269 2.486203 3.389018 3.835376 21 H 2.485619 3.300113 4.169603 3.835743 3.389121 22 H 2.488827 3.635350 4.404937 3.269344 2.623889 23 H 4.406596 2.421920 2.488377 2.625991 3.271871 11 12 13 14 15 11 C 0.000000 12 C 1.396739 0.000000 13 H 3.766907 3.271034 0.000000 14 H 3.269829 3.767700 2.503583 0.000000 15 C 2.323779 1.488623 4.486981 5.082596 0.000000 16 C 1.488587 2.323852 5.082231 4.484855 2.279719 17 O 2.357057 2.357126 5.404049 5.402979 1.409820 18 O 3.531822 2.505066 5.114282 6.103800 1.220116 19 O 2.505044 3.531894 6.102667 5.110897 3.406772 20 H 3.406880 2.898578 4.311307 4.932166 2.411327 21 H 2.901276 3.408573 4.932610 4.311268 3.324321 22 H 1.092651 2.230141 3.872436 2.867615 3.352646 23 H 2.230195 1.092646 2.870443 3.875174 2.251721 16 17 18 19 20 16 C 0.000000 17 O 1.409813 0.000000 18 O 3.406760 2.234390 0.000000 19 O 1.220113 2.234397 4.437993 0.000000 20 H 3.323629 2.752855 2.689976 4.173574 0.000000 21 H 2.413992 2.753928 4.173743 2.692274 2.293216 22 H 2.251916 3.348869 4.539647 2.932433 4.414960 23 H 3.352552 3.348674 2.932139 4.539587 3.644798 21 22 23 21 H 0.000000 22 H 3.647508 0.000000 23 H 4.416843 2.706139 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): 1.2175699 0.8784990 0.6743566 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 470.3337273988 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_3.chk" B after Tr= -0.004430 0.000007 -0.002654 Rot= 1.000000 0.000002 0.000243 0.000002 Ang= 0.03 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) = -0.512094080086E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.49D-07 Max=4.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=2.54D-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 -0.000010741 -0.000046718 -0.000042448 2 1 -0.000196104 0.000067781 0.000212390 3 6 0.000033250 0.000024767 -0.000051005 4 1 -0.000187123 -0.000075313 0.000206073 5 6 0.007929379 -0.002295239 0.004371594 6 1 0.000196173 -0.000019554 0.000184257 7 6 0.007873075 0.002341441 0.004353025 8 1 0.000188288 0.000019824 0.000190024 9 6 -0.000937235 0.002005192 0.000776513 10 6 -0.000984855 -0.002016141 0.000753386 11 6 -0.006376768 0.001794520 -0.006329058 12 6 -0.006386905 -0.001819987 -0.006314024 13 1 -0.000427753 -0.000142095 -0.000291275 14 1 -0.000414593 0.000148455 -0.000284697 15 6 -0.000643571 -0.000045015 0.000071687 16 6 -0.000602552 0.000054828 0.000130805 17 8 -0.000471798 0.000000829 0.000946659 18 8 0.000317032 0.000089787 0.000068263 19 8 0.000303185 -0.000094922 0.000053192 20 1 -0.000030107 0.000029321 -0.000217469 21 1 -0.000041822 -0.000018798 -0.000233069 22 1 0.000410545 0.000002180 0.000714067 23 1 0.000461002 -0.000005145 0.000731113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929379 RMS 0.002275407 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 = 0.000012383 at pt 1 Maximum DWI gradient std dev = 0.043264521 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # 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 1.031036 -0.759746 1.447013 2 1 0 1.750921 -1.125644 2.233345 3 6 0 1.030520 0.762125 1.445925 4 1 0 1.749241 1.129645 2.232562 5 6 0 1.468546 -1.363418 0.159590 6 1 0 1.282708 -2.443719 0.046986 7 6 0 1.469019 1.364135 0.158061 8 1 0 1.283937 2.444445 0.044287 9 6 0 2.366704 0.707408 -0.651685 10 6 0 2.366412 -0.707975 -0.650996 11 6 0 -0.253238 -0.692999 -1.117202 12 6 0 -0.253843 0.693363 -1.117153 13 1 0 2.961383 1.248429 -1.402035 14 1 0 2.960672 -1.250015 -1.400939 15 6 0 -1.363095 1.139396 -0.229879 16 6 0 -1.362009 -1.140164 -0.229937 17 8 0 -2.012132 -0.000718 0.286631 18 8 0 -1.822322 2.218599 0.104839 19 8 0 -1.819977 -2.219862 0.104912 20 1 0 0.017713 1.148141 1.741984 21 1 0 0.018753 -1.145979 1.744584 22 1 0 0.160476 -1.358017 -1.878399 23 1 0 0.159089 1.358844 -1.878394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127135 0.000000 3 C 1.521872 2.168567 0.000000 4 H 2.168572 2.255290 1.127133 0.000000 5 C 1.487713 2.106355 2.522788 3.254437 0.000000 6 H 2.204355 2.595518 3.506860 4.214656 1.101937 7 C 2.522716 3.253502 1.487713 2.106434 2.727554 8 H 3.506913 4.213738 2.204316 2.594948 3.814079 9 C 2.888093 3.473136 2.487639 2.979669 2.398578 10 C 2.487479 2.978708 2.888404 3.474572 1.375798 11 C 2.868625 3.928104 3.214815 4.307304 2.245930 12 C 3.215180 4.307401 2.867697 3.927248 2.971034 13 H 3.984480 4.507487 3.474996 3.833235 3.389540 14 H 3.474865 3.832361 3.984824 4.509176 2.162071 15 C 3.485767 4.571102 2.946192 3.968670 3.799205 16 C 2.946786 3.969673 3.485888 4.571194 2.865941 17 O 3.344171 4.383574 3.344193 4.383183 3.740081 18 O 4.337467 5.336906 3.472540 4.297568 4.864531 19 O 3.472960 4.298703 4.337729 5.337172 3.398657 20 H 2.180336 2.900956 1.123583 1.799777 3.304061 21 H 1.123585 1.799919 2.180306 2.900203 2.159024 22 H 3.489149 4.414742 4.037710 5.060892 2.421668 23 H 4.038198 5.060929 3.488059 4.413736 3.644004 6 7 8 9 10 6 H 0.000000 7 C 3.814027 0.000000 8 H 4.888165 1.101939 0.000000 9 C 3.404819 1.375798 2.161957 0.000000 10 C 2.162036 2.398652 3.404839 1.415384 0.000000 11 C 2.603744 2.970566 3.681781 3.006982 2.660853 12 C 3.682050 2.245964 2.603842 2.661602 3.007788 13 H 4.306921 2.162045 2.517167 1.099714 2.178433 14 H 2.517335 3.389586 4.306873 2.178459 1.099712 15 C 4.462694 2.867381 2.963966 3.778351 4.183222 16 C 2.961498 3.799576 4.463816 4.182667 3.776931 17 O 4.108729 3.741359 4.111158 4.533882 4.533322 18 O 5.601943 3.400862 3.115046 4.517075 5.165425 19 O 3.111290 4.864704 5.603009 5.164267 4.514759 20 H 4.168296 2.159110 2.483123 3.382552 3.832481 21 H 2.482650 3.304693 4.169274 3.832757 3.382625 22 H 2.478963 3.642741 4.406541 3.261633 2.606765 23 H 4.407844 2.421382 2.478006 2.608208 3.263514 11 12 13 14 15 11 C 0.000000 12 C 1.386362 0.000000 13 H 3.766173 3.275200 0.000000 14 H 3.274139 3.767009 2.498445 0.000000 15 C 2.318792 1.488838 4.481846 5.076970 0.000000 16 C 1.488815 2.318837 5.076506 4.479831 2.279561 17 O 2.354508 2.354557 5.398871 5.397908 1.409926 18 O 3.526019 2.505940 5.108398 6.097186 1.219674 19 O 2.505902 3.526060 6.096010 5.105173 3.406676 20 H 3.411474 2.907788 4.308144 4.928501 2.407271 21 H 2.910152 3.412773 4.928841 4.308135 3.321287 22 H 1.092167 2.226952 3.855589 2.842662 3.357969 23 H 2.226990 1.092183 2.844637 3.857846 2.254507 16 17 18 19 20 16 C 0.000000 17 O 1.409908 0.000000 18 O 3.406649 2.234826 0.000000 19 O 1.219674 2.234847 4.438461 0.000000 20 H 3.320911 2.749219 2.685490 4.171397 0.000000 21 H 2.409413 2.749862 4.171176 2.687503 2.294122 22 H 2.254517 3.354078 4.544986 2.932318 4.405495 23 H 3.358004 3.354093 2.932299 4.545034 3.629259 21 22 23 21 H 0.000000 22 H 3.631948 0.000000 23 H 4.406790 2.716861 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): 1.2146848 0.8758664 0.6731067 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 470.0604735974 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_3.chk" B after Tr= 0.000077 0.000000 0.000140 Rot= 1.000000 -0.000001 0.000026 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) = -0.531885726143E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.20D-08 Max=5.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.31D-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 0.000193867 -0.000011941 0.000106048 2 1 -0.000356388 0.000120175 0.000404757 3 6 0.000235951 0.000004139 0.000112126 4 1 -0.000344800 -0.000124608 0.000400952 5 6 0.012431379 -0.003690707 0.007115039 6 1 0.000434256 -0.000137221 0.000378134 7 6 0.012418052 0.003697857 0.007109505 8 1 0.000430904 0.000137242 0.000378417 9 6 -0.001252028 0.002710112 0.001105414 10 6 -0.001257175 -0.002689350 0.001101586 11 6 -0.010093310 0.002828792 -0.010186252 12 6 -0.010083442 -0.002842861 -0.010188695 13 1 -0.000639249 -0.000205679 -0.000526051 14 1 -0.000637701 0.000206943 -0.000526744 15 6 -0.001497357 -0.000071301 -0.000056503 16 6 -0.001484148 0.000070540 -0.000028171 17 8 -0.000734146 0.000002373 0.001859155 18 8 0.000466522 0.000296223 0.000213727 19 8 0.000458467 -0.000296600 0.000211943 20 1 -0.000061853 0.000032422 -0.000398266 21 1 -0.000068588 -0.000028703 -0.000405383 22 1 0.000718605 -0.000117564 0.000903242 23 1 0.000722180 0.000109716 0.000916020 ------------------------------------------------------------------- Cartesian Forces: Max 0.012431379 RMS 0.003610867 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 = 0.000013779 at pt 14 Maximum DWI gradient std dev = 0.022521238 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53055 # 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 1.031405 -0.759744 1.447311 2 1 0 1.745263 -1.123953 2.240400 3 6 0 1.030936 0.762116 1.446231 4 1 0 1.743723 1.127894 2.239559 5 6 0 1.484913 -1.368075 0.168755 6 1 0 1.290594 -2.446446 0.053513 7 6 0 1.485374 1.368799 0.167221 8 1 0 1.291781 2.447178 0.050818 9 6 0 2.364984 0.711035 -0.650146 10 6 0 2.364686 -0.711580 -0.649458 11 6 0 -0.266567 -0.688868 -1.130263 12 6 0 -0.267168 0.689209 -1.130209 13 1 0 2.952210 1.245835 -1.410776 14 1 0 2.951503 -1.247400 -1.409684 15 6 0 -1.365284 1.139267 -0.230237 16 6 0 -1.364185 -1.140038 -0.230268 17 8 0 -2.012819 -0.000717 0.288604 18 8 0 -1.821873 2.218945 0.105119 19 8 0 -1.819535 -2.220207 0.105193 20 1 0 0.016467 1.148497 1.735612 21 1 0 0.017405 -1.146291 1.738125 22 1 0 0.172718 -1.362813 -1.868370 23 1 0 0.171405 1.363628 -1.868308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127489 0.000000 3 C 1.521861 2.167539 0.000000 4 H 2.167541 2.251848 1.127488 0.000000 5 C 1.486755 2.102163 2.525025 3.253471 0.000000 6 H 2.203364 2.595801 3.507414 4.214265 1.101783 7 C 2.524959 3.252603 1.486756 2.102229 2.736874 8 H 3.507469 4.213418 2.203327 2.595255 3.821958 9 C 2.888071 3.479438 2.485375 2.984984 2.401629 10 C 2.485237 2.984127 2.888353 3.480759 1.369109 11 C 2.886805 3.949447 3.229116 4.324071 2.283956 12 C 3.229454 4.324170 2.885903 3.948603 2.998252 13 H 3.985036 4.517046 3.476747 3.846986 3.388275 14 H 3.476638 3.846215 3.985346 4.518599 2.157990 15 C 3.487769 4.571839 2.948670 3.970636 3.817012 16 C 2.949194 3.971540 3.487900 4.571943 2.885928 17 O 3.344551 4.381135 3.344616 4.380822 3.757414 18 O 4.337657 5.334684 3.472672 4.296476 4.879098 19 O 3.473052 4.297518 4.337951 5.334989 3.413143 20 H 2.180505 2.899582 1.123468 1.799389 3.308249 21 H 1.123470 1.799520 2.180473 2.898884 2.160021 22 H 3.477755 4.405899 4.029695 5.054381 2.423172 23 H 4.030092 5.054362 3.476605 4.404808 3.652004 6 7 8 9 10 6 H 0.000000 7 C 3.821906 0.000000 8 H 4.893625 1.101784 0.000000 9 C 3.408686 1.369107 2.158079 0.000000 10 C 2.158148 2.401693 3.408704 1.422615 0.000000 11 C 2.629669 2.997792 3.695698 3.019156 2.674917 12 C 3.695965 2.283981 2.629753 2.675661 3.019932 13 H 4.305584 2.157963 2.517242 1.099729 2.180886 14 H 2.517395 3.388313 4.305537 2.180911 1.099728 15 C 4.471190 2.887370 2.974830 3.778175 4.184980 16 C 2.972387 3.817361 4.472280 4.184432 3.776742 17 O 4.116964 3.758678 4.119358 4.533542 4.532972 18 O 5.608564 3.415331 3.122481 4.513756 5.165718 19 O 3.118775 4.879265 5.609610 5.164583 4.511447 20 H 4.168510 2.160109 2.480228 3.376203 3.829175 21 H 2.479784 3.308829 4.169419 3.829442 3.376278 22 H 2.473367 3.650808 4.410398 3.254374 2.591250 23 H 4.411649 2.422792 2.472320 2.592602 3.256158 11 12 13 14 15 11 C 0.000000 12 C 1.378077 0.000000 13 H 3.765938 3.279169 0.000000 14 H 3.278111 3.766750 2.493236 0.000000 15 C 2.315017 1.489416 4.477252 5.071679 0.000000 16 C 1.489399 2.315056 5.071219 4.475233 2.279306 17 O 2.352898 2.352940 5.393821 5.392856 1.409986 18 O 3.521437 2.506639 5.102623 6.090591 1.219279 19 O 2.506603 3.521471 6.089430 5.099413 3.406600 20 H 3.416030 2.916218 4.304396 4.924191 2.402891 21 H 2.918480 3.417219 4.924523 4.304400 3.318140 22 H 1.091776 2.224674 3.839272 2.818751 3.362935 23 H 2.224695 1.091777 2.820654 3.841452 2.257217 16 17 18 19 20 16 C 0.000000 17 O 1.409967 0.000000 18 O 3.406572 2.235402 0.000000 19 O 1.219279 2.235427 4.439152 0.000000 20 H 3.317873 2.744545 2.680273 4.168613 0.000000 21 H 2.404871 2.745043 4.168269 2.682184 2.294789 22 H 2.257228 3.359229 4.549950 2.932430 4.395428 23 H 3.362968 3.359247 2.932430 4.549991 3.613659 21 22 23 21 H 0.000000 22 H 3.616326 0.000000 23 H 4.396564 2.726441 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): 1.2114277 0.8729136 0.6717047 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 469.7396183542 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_3.chk" B after Tr= 0.000083 0.000000 0.000161 Rot= 1.000000 0.000000 0.000032 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) = -0.557852062559E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.57D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.05D-08 Max=3.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.61D-09 Max=9.89D-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 0.000537827 -0.000034746 0.000436479 2 1 -0.000485094 0.000142952 0.000571809 3 6 0.000577247 0.000028551 0.000442157 4 1 -0.000475416 -0.000146819 0.000568248 5 6 0.014247457 -0.004341946 0.008489247 6 1 0.000725306 -0.000242298 0.000578054 7 6 0.014238896 0.004348996 0.008485548 8 1 0.000722696 0.000242655 0.000578323 9 6 -0.001103342 0.002549428 0.000997463 10 6 -0.001107955 -0.002531802 0.000997418 11 6 -0.011750927 0.002540816 -0.011937365 12 6 -0.011749616 -0.002558723 -0.011934836 13 1 -0.000709206 -0.000218087 -0.000601551 14 1 -0.000709206 0.000219594 -0.000601915 15 6 -0.002271707 -0.000164394 -0.000592967 16 6 -0.002260968 0.000161529 -0.000573538 17 8 -0.000804248 0.000001260 0.002590094 18 8 0.000575215 0.000452835 0.000407160 19 8 0.000569228 -0.000451789 0.000408057 20 1 -0.000084461 0.000020569 -0.000535178 21 1 -0.000091265 -0.000017481 -0.000540997 22 1 0.000702649 -0.000144031 0.000882181 23 1 0.000706892 0.000142932 0.000886109 ------------------------------------------------------------------- Cartesian Forces: Max 0.014247457 RMS 0.004183778 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 = 0.000010288 at pt 45 Maximum DWI gradient std dev = 0.014066292 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.79579 # 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 1.032168 -0.759771 1.447997 2 1 0 1.738566 -1.122248 2.248904 3 6 0 1.031741 0.762137 1.446923 4 1 0 1.737143 1.126140 2.248016 5 6 0 1.501017 -1.372814 0.178236 6 1 0 1.301786 -2.450073 0.062092 7 6 0 1.501470 1.373546 0.176698 8 1 0 1.302942 2.450811 0.059399 9 6 0 2.363725 0.713902 -0.649001 10 6 0 2.363422 -0.714427 -0.648312 11 6 0 -0.279907 -0.685773 -1.143523 12 6 0 -0.280508 0.686095 -1.143467 13 1 0 2.943364 1.243382 -1.419151 14 1 0 2.942654 -1.244930 -1.418064 15 6 0 -1.368152 1.139067 -0.231240 16 6 0 -1.367043 -1.139842 -0.231253 17 8 0 -2.013455 -0.000716 0.290954 18 8 0 -1.821380 2.219361 0.105540 19 8 0 -1.819046 -2.220622 0.105615 20 1 0 0.015063 1.148631 1.728158 21 1 0 0.015911 -1.146387 1.730601 22 1 0 0.182623 -1.366975 -1.859915 23 1 0 0.181358 1.367789 -1.859819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127760 0.000000 3 C 1.521909 2.166491 0.000000 4 H 2.166491 2.248389 1.127759 0.000000 5 C 1.485912 2.099257 2.527410 3.253385 0.000000 6 H 2.202395 2.595389 3.508414 4.213917 1.101666 7 C 2.527348 3.252575 1.485913 2.099312 2.746361 8 H 3.508469 4.213128 2.202360 2.594866 3.830595 9 C 2.888279 3.487137 2.483828 2.992533 2.404780 10 C 2.483708 2.991760 2.888534 3.488357 1.363964 11 C 2.905683 3.971563 3.244576 4.342126 2.321802 12 C 3.244893 4.342228 2.904806 3.970732 3.026522 13 H 3.985703 4.527954 3.478545 3.862231 3.387697 14 H 3.478454 3.861545 3.985982 4.529390 2.154727 15 C 3.490982 4.573441 2.952591 3.973630 3.835277 16 C 2.953057 3.974455 3.491126 4.573557 2.906497 17 O 3.345255 4.378249 3.345359 4.378000 3.774503 18 O 4.338220 5.332315 3.473199 4.295163 4.893601 19 O 3.473541 4.296128 4.338542 5.332652 3.427370 20 H 2.180594 2.898022 1.123435 1.798977 3.311797 21 H 1.123438 1.799101 2.180562 2.897368 2.160241 22 H 3.468819 4.400369 4.023592 5.050471 2.427397 23 H 4.023933 5.050425 3.467637 4.399225 3.661430 6 7 8 9 10 6 H 0.000000 7 C 3.830544 0.000000 8 H 4.900884 1.101668 0.000000 9 C 3.412345 1.363962 2.154981 0.000000 10 C 2.155043 2.404836 3.412361 1.428329 0.000000 11 C 2.658574 3.026067 3.713568 3.031902 2.689469 12 C 3.713835 2.321825 2.658651 2.690211 3.032657 13 H 4.304703 2.154700 2.516938 1.099755 2.182554 14 H 2.517077 3.387727 4.304654 2.182576 1.099754 15 C 4.482916 2.907942 2.989965 3.779180 4.187366 16 C 2.987541 3.835611 4.483981 4.186825 3.777735 17 O 4.128262 3.775758 4.130628 4.533641 4.533063 18 O 5.617799 3.429548 3.133223 4.511191 5.166041 19 O 3.129558 4.893763 5.618828 5.164924 4.508887 20 H 4.169184 2.160329 2.477713 3.369879 3.825361 21 H 2.477295 3.312335 4.170035 3.825625 3.369959 22 H 2.473810 3.660274 4.417507 3.248625 2.578698 23 H 4.418729 2.426959 2.472709 2.579995 3.250350 11 12 13 14 15 11 C 0.000000 12 C 1.371868 0.000000 13 H 3.766575 3.283279 0.000000 14 H 3.282214 3.767364 2.488312 0.000000 15 C 2.312267 1.490071 4.473387 5.067055 0.000000 16 C 1.490061 2.312301 5.066603 4.471359 2.278909 17 O 2.352067 2.352101 5.389090 5.388119 1.410038 18 O 3.517969 2.507032 5.097058 6.084300 1.218963 19 O 2.507001 3.517997 6.083155 5.093855 3.406506 20 H 3.420321 2.923616 4.299939 4.919211 2.398461 21 H 2.925792 3.421420 4.919544 4.299956 3.314777 22 H 1.091416 2.223260 3.824909 2.797838 3.367155 23 H 2.223277 1.091416 2.799704 3.827036 2.259550 16 17 18 19 20 16 C 0.000000 17 O 1.410020 0.000000 18 O 3.406479 2.236071 0.000000 19 O 1.218963 2.236096 4.439984 0.000000 20 H 3.314606 2.738875 2.674299 4.165149 0.000000 21 H 2.400307 2.739246 4.164700 2.676121 2.295019 22 H 2.259557 3.363876 4.554213 2.932354 4.385273 23 H 3.367192 3.363902 2.932366 4.554254 3.598509 21 22 23 21 H 0.000000 22 H 3.601146 0.000000 23 H 4.386293 2.734764 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): 1.2078493 0.8696536 0.6701679 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 469.3732420179 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_3.chk" B after Tr= 0.000084 0.000000 0.000183 Rot= 1.000000 0.000000 0.000039 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) = -0.585894462241E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=9.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.32D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.00D-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 0.000919247 -0.000059271 0.000830009 2 1 -0.000574898 0.000139902 0.000683664 3 6 0.000956083 0.000054002 0.000835403 4 1 -0.000566324 -0.000143282 0.000680633 5 6 0.014360955 -0.004360049 0.008835881 6 1 0.000997930 -0.000321958 0.000746027 7 6 0.014355625 0.004367503 0.008832786 8 1 0.000995860 0.000322406 0.000746255 9 6 -0.000814213 0.002037466 0.000736931 10 6 -0.000818293 -0.002022217 0.000738486 11 6 -0.011991393 0.001901075 -0.012234962 12 6 -0.011992354 -0.001917064 -0.012233933 13 1 -0.000683332 -0.000201922 -0.000584279 14 1 -0.000683685 0.000203145 -0.000584618 15 6 -0.002949037 -0.000227665 -0.001251611 16 6 -0.002939873 0.000223590 -0.001238296 17 8 -0.000726515 0.000000443 0.003079685 18 8 0.000632555 0.000541443 0.000596157 19 8 0.000628346 -0.000539456 0.000598573 20 1 -0.000091231 -0.000001237 -0.000623952 21 1 -0.000097493 0.000003919 -0.000628983 22 1 0.000539797 -0.000133588 0.000718740 23 1 0.000542245 0.000132814 0.000721403 ------------------------------------------------------------------- Cartesian Forces: Max 0.014360955 RMS 0.004267014 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= -0.0029944826 Current lowest Hessian eigenvalue = 0.0000006428 Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006456 at pt 45 Maximum DWI gradient std dev = 0.010401609 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.06102 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033361 -0.759818 1.449116 2 1 0 1.730923 -1.120713 2.258691 3 6 0 1.032975 0.762179 1.448048 4 1 0 1.729605 1.124561 2.257762 5 6 0 1.516840 -1.377429 0.187883 6 1 0 1.316421 -2.454497 0.072736 7 6 0 1.517289 1.378169 0.186342 8 1 0 1.317552 2.455242 0.070047 9 6 0 2.362828 0.716109 -0.648199 10 6 0 2.362521 -0.716619 -0.647507 11 6 0 -0.293174 -0.683505 -1.156806 12 6 0 -0.293777 0.683809 -1.156748 13 1 0 2.935062 1.241150 -1.426938 14 1 0 2.934348 -1.242683 -1.425854 15 6 0 -1.371734 1.138813 -0.232980 16 6 0 -1.370615 -1.139593 -0.232981 17 8 0 -2.014001 -0.000716 0.293642 18 8 0 -1.820853 2.219829 0.106107 19 8 0 -1.818521 -2.221087 0.106185 20 1 0 0.013584 1.148489 1.719719 21 1 0 0.014348 -1.146213 1.722099 22 1 0 0.189843 -1.370476 -1.853427 23 1 0 0.188605 1.371287 -1.853307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127940 0.000000 3 C 1.521998 2.165538 0.000000 4 H 2.165537 2.245275 1.127940 0.000000 5 C 1.485228 2.097612 2.529835 3.254170 0.000000 6 H 2.201472 2.594068 3.509819 4.213635 1.101591 7 C 2.529778 3.253411 1.485230 2.097659 2.755599 8 H 3.509873 4.212896 2.201439 2.593568 3.839657 9 C 2.888698 3.496173 2.482918 3.002068 2.407827 10 C 2.482813 3.001365 2.888925 3.497301 1.360046 11 C 2.925124 3.994213 3.260972 4.361193 2.359209 12 C 3.261270 4.361300 2.924274 3.993396 3.055334 13 H 3.986480 4.540067 3.480359 3.878625 3.387618 14 H 3.480282 3.878012 3.986729 4.541396 2.152123 15 C 3.495531 4.576065 2.958097 3.977726 3.853889 16 C 2.958510 3.978483 3.495689 4.576195 2.927642 17 O 3.346307 4.374959 3.346449 4.374768 3.791221 18 O 4.339183 5.329911 3.474174 4.293597 4.907865 19 O 3.474479 4.294492 4.339528 5.330276 3.441376 20 H 2.180552 2.896381 1.123476 1.798552 3.314598 21 H 1.123481 1.798669 2.180519 2.895765 2.159806 22 H 3.462834 4.398502 4.019804 5.049549 2.434731 23 H 4.020103 5.049489 3.461636 4.397322 3.672344 6 7 8 9 10 6 H 0.000000 7 C 3.839608 0.000000 8 H 4.909740 1.101592 0.000000 9 C 3.415767 1.360043 2.152455 0.000000 10 C 2.152510 2.407874 3.415779 1.432728 0.000000 11 C 2.690536 3.054885 3.735149 3.044987 2.704293 12 C 3.735416 2.359234 2.690610 2.705036 3.045726 13 H 4.304281 2.152099 2.516212 1.099797 2.183615 14 H 2.516337 3.387639 4.304231 2.183633 1.099797 15 C 4.497946 2.929091 3.009497 3.781275 4.190361 16 C 3.007091 3.854212 4.498990 4.189826 3.779821 17 O 4.142650 3.792472 4.144993 4.534042 4.533456 18 O 5.629647 3.443547 3.147428 4.509250 5.166360 19 O 3.143797 4.908024 5.630658 5.165259 4.506950 20 H 4.170305 2.159890 2.475753 3.363470 3.820980 21 H 2.475358 3.315100 4.171102 3.821245 3.363555 22 H 2.480803 3.671215 4.428047 3.244731 2.569495 23 H 4.429248 2.434259 2.479671 2.570757 3.246416 11 12 13 14 15 11 C 0.000000 12 C 1.367314 0.000000 13 H 3.768126 3.287710 0.000000 14 H 3.286634 3.768896 2.483834 0.000000 15 C 2.310322 1.490761 4.470403 5.063281 0.000000 16 C 1.490755 2.310351 5.062838 4.468364 2.278407 17 O 2.351860 2.351888 5.384779 5.383800 1.410094 18 O 3.515408 2.507214 5.091834 6.078472 1.218722 19 O 2.507187 3.515432 6.077344 5.088632 3.406403 20 H 3.424134 2.929925 4.294772 4.913572 2.394208 21 H 2.932023 3.425154 4.913909 4.294801 3.311330 22 H 1.091108 2.222462 3.812966 2.780550 3.370594 23 H 2.222475 1.091107 2.782401 3.815057 2.261452 16 17 18 19 20 16 C 0.000000 17 O 1.410077 0.000000 18 O 3.406378 2.236804 0.000000 19 O 1.218721 2.236828 4.440916 0.000000 20 H 3.311248 2.732300 2.667709 4.161027 0.000000 21 H 2.395935 2.732554 4.160484 2.669446 2.294703 22 H 2.261456 3.367948 4.557736 2.932088 4.375342 23 H 3.370630 3.367975 2.932107 4.557776 3.584241 21 22 23 21 H 0.000000 22 H 3.586848 0.000000 23 H 4.376266 2.741764 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): 1.2040352 0.8661143 0.6685216 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 468.9679652375 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_3.chk" B after Tr= 0.000090 0.000000 0.000202 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.613623725258E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9987 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.63D-06 Max=5.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.34D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=4.98D-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 0.001264949 -0.000073208 0.001193438 2 1 -0.000619523 0.000116592 0.000733551 3 6 0.001299228 0.000068798 0.001198787 4 1 -0.000611809 -0.000119611 0.000730977 5 6 0.013602182 -0.003968433 0.008552048 6 1 0.001207132 -0.000361925 0.000863288 7 6 0.013598853 0.003976134 0.008549583 8 1 0.001205419 0.000362432 0.000863468 9 6 -0.000552112 0.001495588 0.000471615 10 6 -0.000555547 -0.001482461 0.000473815 11 6 -0.011459267 0.001308056 -0.011673886 12 6 -0.011461345 -0.001322325 -0.011674018 13 1 -0.000604879 -0.000171040 -0.000515066 14 1 -0.000605255 0.000172020 -0.000515242 15 6 -0.003452414 -0.000251724 -0.001867026 16 6 -0.003444647 0.000246959 -0.001857843 17 8 -0.000568820 -0.000000073 0.003304050 18 8 0.000633986 0.000561307 0.000742152 19 8 0.000631244 -0.000558833 0.000745389 20 1 -0.000082297 -0.000025450 -0.000664943 21 1 -0.000088014 0.000027796 -0.000669426 22 1 0.000330711 -0.000106192 0.000506734 23 1 0.000332224 0.000105593 0.000508555 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602182 RMS 0.004086423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003618 at pt 34 Maximum DWI gradient std dev = 0.008150730 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.32625 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035003 -0.759873 1.450680 2 1 0 1.722560 -1.119510 2.269451 3 6 0 1.034656 0.762229 1.449619 4 1 0 1.721340 1.123316 2.268484 5 6 0 1.532384 -1.381744 0.197578 6 1 0 1.334310 -2.459512 0.085295 7 6 0 1.532830 1.382493 0.196034 8 1 0 1.335418 2.460264 0.082608 9 6 0 2.362197 0.717788 -0.647681 10 6 0 2.361886 -0.718283 -0.646987 11 6 0 -0.306320 -0.681843 -1.169956 12 6 0 -0.306926 0.682131 -1.169899 13 1 0 2.927495 1.239205 -1.433956 14 1 0 2.926776 -1.240727 -1.432873 15 6 0 -1.376006 1.138531 -0.235470 16 6 0 -1.374879 -1.139317 -0.235461 17 8 0 -2.014433 -0.000716 0.296579 18 8 0 -1.820319 2.220319 0.106811 19 8 0 -1.817990 -2.221575 0.106892 20 1 0 0.012156 1.148055 1.710496 21 1 0 0.012838 -1.145750 1.712817 22 1 0 0.194336 -1.373320 -1.849052 23 1 0 0.193117 1.374128 -1.848915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128033 0.000000 3 C 1.522103 2.164781 0.000000 4 H 2.164778 2.242826 1.128033 0.000000 5 C 1.484714 2.097043 2.532185 3.255715 0.000000 6 H 2.200598 2.591694 3.511522 4.213403 1.101555 7 C 2.532134 3.255007 1.484715 2.097083 2.764238 8 H 3.511574 4.212711 2.200568 2.591220 3.848771 9 C 2.889298 3.506345 2.482540 3.013166 2.410620 10 C 2.482449 3.012529 2.889500 3.507386 1.357035 11 C 2.944991 4.017142 3.278069 4.380968 2.396006 12 C 3.278351 4.381078 2.944169 4.016340 3.084256 13 H 3.987351 4.553090 3.482147 3.895678 3.387863 14 H 3.482083 3.895130 3.987570 4.554319 2.150020 15 C 3.501429 4.579791 2.965201 3.982910 3.872732 16 C 2.965566 3.983604 3.501604 4.579937 2.949317 17 O 3.347735 4.371388 3.347914 4.371254 3.807486 18 O 4.340552 5.327613 3.475635 4.291806 4.921760 19 O 3.475904 4.292633 4.340921 5.328005 3.455220 20 H 2.180347 2.894782 1.123577 1.798131 3.316610 21 H 1.123583 1.798243 2.180314 2.894202 2.158857 22 H 3.459952 4.400222 4.018450 5.051637 2.445228 23 H 4.018714 5.051570 3.458747 4.399017 3.684644 6 7 8 9 10 6 H 0.000000 7 C 3.848724 0.000000 8 H 4.919776 1.101556 0.000000 9 C 3.418923 1.357033 2.150306 0.000000 10 C 2.150355 2.410660 3.418933 1.436071 0.000000 11 C 2.725331 3.083811 3.759928 3.058222 2.719219 12 C 3.760197 2.396035 2.725403 2.719963 3.058946 13 H 4.304285 2.149998 2.515086 1.099849 2.184260 14 H 2.515197 3.387877 4.304235 2.184275 1.099848 15 C 4.516040 2.950769 3.033146 3.784324 4.193917 16 C 3.030759 3.873046 4.517064 4.193388 3.782861 17 O 4.159855 3.808733 4.162176 4.534618 4.534026 18 O 5.643843 3.457386 3.164939 4.507804 5.166666 19 O 3.161340 4.921915 5.644837 5.165578 4.505506 20 H 4.171799 2.158936 2.474457 3.356907 3.816042 21 H 2.474083 3.317080 4.172546 3.816308 3.356997 22 H 2.494203 3.683538 4.441817 3.242784 2.563652 23 H 4.443004 2.444733 2.493055 2.564889 3.244438 11 12 13 14 15 11 C 0.000000 12 C 1.363974 0.000000 13 H 3.770634 3.292649 0.000000 14 H 3.291563 3.771388 2.479933 0.000000 15 C 2.308951 1.491440 4.468403 5.060492 0.000000 16 C 1.491436 2.308976 5.060058 4.466354 2.277849 17 O 2.352087 2.352110 5.380968 5.379980 1.410160 18 O 3.513527 2.507264 5.087071 6.073252 1.218538 19 O 2.507242 3.513548 6.072136 5.083871 3.406300 20 H 3.427384 2.935230 4.288950 4.907348 2.390370 21 H 2.937253 3.428331 4.907690 4.288989 3.307968 22 H 1.090856 2.222024 3.803650 2.767131 3.373280 23 H 2.222035 1.090855 2.768975 3.805713 2.262931 16 17 18 19 20 16 C 0.000000 17 O 1.410145 0.000000 18 O 3.406277 2.237563 0.000000 19 O 1.218538 2.237585 4.441895 0.000000 20 H 3.307973 2.725050 2.660736 4.156367 0.000000 21 H 2.391985 2.725190 4.155736 2.662391 2.293806 22 H 2.262933 3.371414 4.560535 2.931673 4.365879 23 H 3.373315 3.371442 2.931694 4.560571 3.571171 21 22 23 21 H 0.000000 22 H 3.573744 0.000000 23 H 4.366718 2.747449 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): 1.2000813 0.8623323 0.6667905 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 468.5323362672 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_3.chk" B after Tr= 0.000102 0.000000 0.000216 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639852134619E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.92D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-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 0.001541437 -0.000073964 0.001475546 2 1 -0.000621478 0.000083911 0.000730147 3 6 0.001573148 0.000070379 0.001481059 4 1 -0.000614460 -0.000086638 0.000727996 5 6 0.012484434 -0.003384164 0.007955128 6 1 0.001334562 -0.000362054 0.000926530 7 6 0.012482416 0.003391845 0.007953289 8 1 0.001333079 0.000362587 0.000926661 9 6 -0.000362664 0.001054850 0.000256553 10 6 -0.000365343 -0.001043529 0.000259034 11 6 -0.010590497 0.000879152 -0.010698349 12 6 -0.010592914 -0.000891841 -0.010699245 13 1 -0.000505214 -0.000134962 -0.000426502 14 1 -0.000505468 0.000135748 -0.000426485 15 6 -0.003754864 -0.000241331 -0.002328607 16 6 -0.003748470 0.000236262 -0.002322313 17 8 -0.000397843 -0.000000308 0.003279835 18 8 0.000578896 0.000527103 0.000824859 19 8 0.000577301 -0.000524561 0.000828522 20 1 -0.000060523 -0.000046097 -0.000664535 21 1 -0.000065670 0.000048164 -0.000668619 22 1 0.000139608 -0.000076693 0.000304129 23 1 0.000140529 0.000076141 0.000305369 ------------------------------------------------------------------- Cartesian Forces: Max 0.012484434 RMS 0.003787616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001820 at pt 34 Maximum DWI gradient std dev = 0.006452818 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.59151 # OF POINTS ALONG THE PATH = 25 # 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 1.037096 -0.759923 1.452668 2 1 0 1.713788 -1.118719 2.280828 3 6 0 1.036787 0.762276 1.451615 4 1 0 1.712666 1.122484 2.279826 5 6 0 1.547669 -1.385647 0.207251 6 1 0 1.355002 -2.464853 0.099490 7 6 0 1.548113 1.386406 0.205706 8 1 0 1.356089 2.465613 0.096805 9 6 0 2.361753 0.719062 -0.647395 10 6 0 2.361440 -0.719543 -0.646697 11 6 0 -0.319335 -0.680603 -1.182874 12 6 0 -0.319944 0.680875 -1.182818 13 1 0 2.920778 1.237588 -1.440115 14 1 0 2.920056 -1.239100 -1.439031 15 6 0 -1.380893 1.138246 -0.238637 16 6 0 -1.379758 -1.139039 -0.238622 17 8 0 -2.014756 -0.000716 0.299640 18 8 0 -1.819821 2.220806 0.107623 19 8 0 -1.817493 -2.222059 0.107707 20 1 0 0.010927 1.147358 1.700761 21 1 0 0.011530 -1.145025 1.703024 22 1 0 0.196323 -1.375554 -1.846714 23 1 0 0.195116 1.376357 -1.846564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128049 0.000000 3 C 1.522199 2.164270 0.000000 4 H 2.164265 2.241204 1.128050 0.000000 5 C 1.484345 2.097276 2.534367 3.257839 0.000000 6 H 2.199759 2.588250 3.513383 4.213167 1.101552 7 C 2.534321 3.257181 1.484346 2.097310 2.772054 8 H 3.513432 4.212521 2.199732 2.587803 3.857603 9 C 2.890048 3.517354 2.482588 3.025341 2.413080 10 C 2.482509 3.024764 2.890225 3.518311 1.354675 11 C 2.965178 4.040144 3.295679 4.401187 2.432127 12 C 3.295943 4.401300 2.964385 4.039360 3.113003 13 H 3.988296 4.566664 3.483884 3.912895 3.388305 14 H 3.483830 3.912406 3.988488 4.567797 2.148294 15 C 3.508594 4.584609 2.973799 3.989112 3.891700 16 C 2.974117 3.989745 3.508787 4.584774 2.971439 17 O 3.349577 4.367731 3.349794 4.367653 3.823277 18 O 4.342334 5.325565 3.477620 4.289900 4.935223 19 O 3.477850 4.290659 4.342725 5.325983 3.468978 20 H 2.179976 2.893323 1.123723 1.797735 3.317870 21 H 1.123729 1.797841 2.179944 2.892778 2.157536 22 H 3.460032 4.405141 4.019411 5.056464 2.458661 23 H 4.019646 5.056395 3.458828 4.403919 3.698138 6 7 8 9 10 6 H 0.000000 7 C 3.857560 0.000000 8 H 4.930466 1.101553 0.000000 9 C 3.421797 1.354673 2.148402 0.000000 10 C 2.148445 2.413113 3.421804 1.438605 0.000000 11 C 2.762501 3.112562 3.787255 3.071488 2.734147 12 C 3.787527 2.432161 2.762573 2.734893 3.072201 13 H 4.304661 2.148275 2.513646 1.099902 2.184659 14 H 2.513744 3.388313 4.304611 2.184671 1.099902 15 C 4.536714 2.972894 3.060309 3.788166 4.197970 16 C 3.057943 3.892008 4.537718 4.197445 3.786696 17 O 4.179390 3.824522 4.181689 4.535283 4.534684 18 O 5.659944 3.471141 3.185350 4.506756 5.166972 19 O 3.181783 4.935375 5.660920 5.165895 4.504460 20 H 4.173568 2.157609 2.473850 3.350173 3.810615 21 H 2.473497 3.318312 4.174264 3.810884 3.350269 22 H 2.513329 3.697051 4.458350 3.242664 2.560883 23 H 4.459524 2.458152 2.512174 2.562102 3.244294 11 12 13 14 15 11 C 0.000000 12 C 1.361478 0.000000 13 H 3.774118 3.298244 0.000000 14 H 3.297149 3.774858 2.476688 0.000000 15 C 2.307965 1.492072 4.467414 5.058743 0.000000 16 C 1.492070 2.307986 5.058316 4.465355 2.277286 17 O 2.352562 2.352581 5.377699 5.376704 1.410235 18 O 3.512124 2.507241 5.082863 6.068733 1.218396 19 O 2.507222 3.512141 6.067629 5.079663 3.406204 20 H 3.430140 2.939746 4.282579 4.900664 2.387155 21 H 2.941695 3.431016 4.901010 4.282626 3.304877 22 H 1.090662 2.221754 3.796906 2.757454 3.375309 23 H 2.221763 1.090660 2.759293 3.798947 2.264051 16 17 18 19 20 16 C 0.000000 17 O 1.410222 0.000000 18 O 3.406185 2.238310 0.000000 19 O 1.218396 2.238329 4.442866 0.000000 20 H 3.304969 2.717463 2.653680 4.151374 0.000000 21 H 2.388662 2.717492 4.150658 2.655252 2.292383 22 H 2.264052 3.374298 4.562682 2.931175 4.357067 23 H 3.375341 3.374323 2.931196 4.562715 3.559477 21 22 23 21 H 0.000000 22 H 3.562013 0.000000 23 H 4.357826 2.751911 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): 1.1960728 0.8583424 0.6649924 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 468.0744477708 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_3.chk" B after Tr= 0.000121 0.000000 0.000226 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.664094745894E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.57D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.36D-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 0.001745333 -0.000065049 0.001663256 2 1 -0.000589396 0.000052292 0.000690321 3 6 0.001774444 0.000062249 0.001669012 4 1 -0.000582978 -0.000054755 0.000688563 5 6 0.011287245 -0.002766705 0.007250653 6 1 0.001383248 -0.000331502 0.000942290 7 6 0.011286120 0.002774132 0.007249406 8 1 0.001381908 0.000332049 0.000942373 9 6 -0.000235424 0.000735158 0.000102278 10 6 -0.000237297 -0.000725376 0.000104914 11 6 -0.009634876 0.000597435 -0.009595971 12 6 -0.009637264 -0.000608739 -0.009597241 13 1 -0.000405852 -0.000100328 -0.000339556 14 1 -0.000405925 0.000100960 -0.000339364 15 6 -0.003866427 -0.000208536 -0.002594308 16 6 -0.003861377 0.000203453 -0.002590037 17 8 -0.000264034 -0.000000368 0.003056145 18 8 0.000472584 0.000459832 0.000842274 19 8 0.000471836 -0.000457510 0.000846095 20 1 -0.000030349 -0.000059805 -0.000632765 21 1 -0.000034919 0.000061648 -0.000636530 22 1 -0.000008573 -0.000050920 0.000138688 23 1 -0.000008028 0.000050386 0.000139506 ------------------------------------------------------------------- Cartesian Forces: Max 0.011287245 RMS 0.003453252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000762 at pt 34 Maximum DWI gradient std dev = 0.005245827 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.85678 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039638 -0.759959 1.455045 2 1 0 1.704944 -1.118331 2.292501 3 6 0 1.039368 0.762308 1.454000 4 1 0 1.703920 1.122056 2.291468 5 6 0 1.562733 -1.389094 0.216874 6 1 0 1.377907 -2.470261 0.114981 7 6 0 1.563175 1.389863 0.215327 8 1 0 1.378973 2.471029 0.112297 9 6 0 2.361448 0.720036 -0.647287 10 6 0 2.361132 -0.720505 -0.646586 11 6 0 -0.332243 -0.679650 -1.195516 12 6 0 -0.332855 0.679908 -1.195462 13 1 0 2.914926 1.236302 -1.445426 14 1 0 2.914204 -1.237804 -1.444336 15 6 0 -1.386284 1.137979 -0.242352 16 6 0 -1.385143 -1.138778 -0.242331 17 8 0 -2.015006 -0.000717 0.302685 18 8 0 -1.819412 2.221266 0.108502 19 8 0 -1.817084 -2.222517 0.108589 20 1 0 0.010050 1.146460 1.690802 21 1 0 0.010575 -1.144099 1.693007 22 1 0 0.196144 -1.377248 -1.846204 23 1 0 0.194944 1.378046 -1.846044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128006 0.000000 3 C 1.522267 2.163996 0.000000 4 H 2.163990 2.240388 1.128007 0.000000 5 C 1.484085 2.098038 2.536320 3.260329 0.000000 6 H 2.198939 2.583846 3.515264 4.212852 1.101574 7 C 2.536281 3.259722 1.484085 2.098068 2.778957 8 H 3.515310 4.212251 2.198915 2.583429 3.865909 9 C 2.890912 3.528874 2.482960 3.038132 2.415192 10 C 2.482893 3.037612 2.891065 3.529748 1.352781 11 C 2.985629 4.063107 3.313684 4.421670 2.467608 12 C 3.313931 4.421784 2.984868 4.062343 3.141451 13 H 3.989297 4.580442 3.485550 3.929881 3.388859 14 H 3.485506 3.929445 3.989463 4.581481 2.146854 15 C 3.516876 4.590436 2.983710 3.996230 3.910714 16 C 2.983983 3.996803 3.517090 4.590623 2.993910 17 O 3.351900 4.364226 3.352154 4.364205 3.838642 18 O 4.344542 5.323894 3.480165 4.288062 4.948267 19 O 3.480356 4.288751 4.344955 5.324340 3.482740 20 H 2.179464 2.892056 1.123897 1.797384 3.318482 21 H 1.123904 1.797483 2.179433 2.891545 2.155965 22 H 3.462770 4.412754 4.022447 5.063619 2.474671 23 H 4.022656 5.063552 3.461572 4.411524 3.712619 6 7 8 9 10 6 H 0.000000 7 C 3.865870 0.000000 8 H 4.941291 1.101575 0.000000 9 C 3.424384 1.352779 2.146672 0.000000 10 C 2.146710 2.415219 3.424387 1.440542 0.000000 11 C 2.801482 3.141015 3.816466 3.084745 2.749048 12 C 3.816744 2.467649 2.801554 2.749796 3.085448 13 H 4.305334 2.146838 2.512012 1.099951 2.184931 14 H 2.512097 3.388863 4.305286 2.184941 1.099951 15 C 4.559367 2.995367 3.090217 3.792643 4.202439 16 C 3.087874 3.911017 4.560352 4.201919 3.791168 17 O 4.200684 3.839886 4.202960 4.535999 4.535394 18 O 5.677439 3.484902 3.208124 4.506051 5.167313 19 O 3.204588 4.948417 5.678395 5.166246 4.503756 20 H 4.175514 2.156031 2.473886 3.343288 3.804804 21 H 2.473554 3.318896 4.176160 3.805074 3.343389 22 H 2.537221 3.711548 4.477058 3.244156 2.560775 23 H 4.478224 2.474156 2.536067 2.561978 3.245764 11 12 13 14 15 11 C 0.000000 12 C 1.359558 0.000000 13 H 3.778550 3.304564 0.000000 14 H 3.303463 3.779279 2.474106 0.000000 15 C 2.307227 1.492635 4.467377 5.057994 0.000000 16 C 1.492634 2.307246 5.057572 4.465312 2.276757 17 O 2.353136 2.353152 5.374974 5.373973 1.410314 18 O 3.511047 2.507181 5.079252 6.064948 1.218281 19 O 2.507166 3.511062 6.063853 5.076054 3.406124 20 H 3.432590 2.943769 4.275781 4.893661 2.384723 21 H 2.945641 3.433394 4.894009 4.275836 3.302228 22 H 1.090519 2.221530 3.792498 2.751144 3.376801 23 H 2.221537 1.090517 2.752978 3.794524 2.264894 16 17 18 19 20 16 C 0.000000 17 O 1.410303 0.000000 18 O 3.406108 2.239011 0.000000 19 O 1.218281 2.239027 4.443784 0.000000 20 H 3.302405 2.709933 2.646850 4.146302 0.000000 21 H 2.386125 2.709852 4.145503 2.648339 2.290560 22 H 2.264894 3.376648 4.564279 2.930662 4.349040 23 H 3.376829 3.376671 2.930683 4.564308 3.549239 21 22 23 21 H 0.000000 22 H 3.551733 0.000000 23 H 4.349723 2.755295 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): 1.1920725 0.8541710 0.6631364 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 467.6004493068 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_3.chk" B after Tr= 0.000145 0.000000 0.000234 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.686235404351E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.30D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-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 0.001889885 -0.000052127 0.001767276 2 1 -0.000534517 0.000027829 0.000631174 3 6 0.001916369 0.000050072 0.001773241 4 1 -0.000528648 -0.000030037 0.000629777 5 6 0.010145582 -0.002206011 0.006547978 6 1 0.001368685 -0.000283106 0.000921424 7 6 0.010145057 0.002213021 0.006547229 8 1 0.001367447 0.000283663 0.000921467 9 6 -0.000147910 0.000515648 0.000005665 10 6 -0.000148986 -0.000507198 0.000008379 11 6 -0.008715120 0.000416573 -0.008525120 12 6 -0.008717302 -0.000426695 -0.008526487 13 1 -0.000319258 -0.000071104 -0.000264891 14 1 -0.000319139 0.000071617 -0.000264557 15 6 -0.003820973 -0.000165788 -0.002676407 16 6 -0.003817157 0.000160895 -0.002673556 17 8 -0.000193933 -0.000000337 0.002697846 18 8 0.000326629 0.000378115 0.000804707 19 8 0.000326467 -0.000376174 0.000808478 20 1 0.000003513 -0.000065976 -0.000580777 21 1 -0.000000493 0.000067641 -0.000584262 22 1 -0.000113249 -0.000030422 0.000015451 23 1 -0.000112951 0.000029903 0.000015965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010145582 RMS 0.003124953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.004511888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12208 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042634 -0.759975 1.457772 2 1 0 1.696338 -1.118272 2.304234 3 6 0 1.042403 0.762323 1.456737 4 1 0 1.695410 1.121957 2.303171 5 6 0 1.577624 -1.392093 0.226445 6 1 0 1.402418 -2.475523 0.131417 7 6 0 1.578065 1.392872 0.224898 8 1 0 1.403463 2.476299 0.128732 9 6 0 2.361254 0.720792 -0.647305 10 6 0 2.360937 -0.721248 -0.646599 11 6 0 -0.345087 -0.678896 -1.207887 12 6 0 -0.345702 0.679138 -1.207834 13 1 0 2.909862 1.235316 -1.449977 14 1 0 2.909143 -1.236809 -1.448880 15 6 0 -1.392056 1.137742 -0.246461 16 6 0 -1.390911 -1.138549 -0.246436 17 8 0 -2.015244 -0.000717 0.305582 18 8 0 -1.819148 2.221682 0.109404 19 8 0 -1.816820 -2.222932 0.109496 20 1 0 0.009661 1.145438 1.680881 21 1 0 0.010110 -1.143051 1.683027 22 1 0 0.194134 -1.378485 -1.847285 23 1 0 0.192939 1.379275 -1.847119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127920 0.000000 3 C 1.522298 2.163913 0.000000 4 H 2.163906 2.240230 1.127922 0.000000 5 C 1.483898 2.099114 2.538028 3.262992 0.000000 6 H 2.198128 2.578692 3.517062 4.212390 1.101611 7 C 2.537995 3.262434 1.483898 2.099139 2.784965 8 H 3.517103 4.211832 2.198107 2.578306 3.873543 9 C 2.891847 3.540601 2.483563 3.051163 2.416981 10 C 2.483506 3.050695 2.891978 3.541395 1.351229 11 C 3.006340 4.086008 3.332035 4.442323 2.502553 12 C 3.332263 4.442436 3.005610 4.085265 3.169595 13 H 3.990329 4.594139 3.487134 3.946373 3.389472 14 H 3.487098 3.945987 3.990470 4.595086 2.145640 15 C 3.526110 4.597154 2.994731 4.004163 3.929720 16 C 2.994959 4.004677 3.526348 4.597365 3.016637 17 O 3.354793 4.361122 3.355085 4.361161 3.853685 18 O 4.347203 5.322708 3.483319 4.286506 4.960960 19 O 3.483470 4.287123 4.347638 5.323181 3.496601 20 H 2.178855 2.890992 1.124088 1.797094 3.318577 21 H 1.124096 1.797186 2.178826 2.890515 2.154240 22 H 3.467838 4.422605 4.027304 5.072704 2.492907 23 H 4.027490 5.072640 3.466652 4.421373 3.727935 6 7 8 9 10 6 H 0.000000 7 C 3.873508 0.000000 8 H 4.951823 1.101612 0.000000 9 C 3.426690 1.351227 2.145088 0.000000 10 C 2.145121 2.417003 3.426690 1.442041 0.000000 11 C 2.841721 3.169165 3.846977 3.098009 2.763947 12 C 3.847259 2.502602 2.841791 2.764695 3.098703 13 H 4.306218 2.145626 2.510299 1.099994 2.185149 14 H 2.510372 3.389473 4.306171 2.185156 1.099994 15 C 4.583400 3.018094 3.122088 3.797613 4.207246 16 C 3.119769 3.930021 4.584365 4.206731 3.796134 17 O 4.223199 3.854929 4.225452 4.536773 4.536164 18 O 5.695850 3.498760 3.232711 4.505668 5.167736 19 O 3.229207 4.961109 5.696785 5.166678 4.503375 20 H 4.177555 2.154299 2.474478 3.336280 3.798708 21 H 2.474166 3.318965 4.178152 3.798978 3.336385 22 H 2.564898 3.726879 4.497386 3.247048 2.562936 23 H 4.498545 2.492391 2.563751 2.564126 3.248640 11 12 13 14 15 11 C 0.000000 12 C 1.358034 0.000000 13 H 3.783847 3.311595 0.000000 14 H 3.310492 3.784570 2.472125 0.000000 15 C 2.306655 1.493122 4.468162 5.058124 0.000000 16 C 1.493123 2.306671 5.057705 4.466093 2.276291 17 O 2.353708 2.353721 5.372749 5.371746 1.410391 18 O 3.510194 2.507111 5.076231 6.061860 1.218185 19 O 2.507098 3.510207 6.060771 5.073036 3.406062 20 H 3.434970 2.947609 4.268666 4.886461 2.383174 21 H 2.949405 3.435703 4.886808 4.268726 3.300153 22 H 1.090419 2.221290 3.790116 2.747740 3.377874 23 H 2.221296 1.090417 2.749566 3.792131 2.265536 16 17 18 19 20 16 C 0.000000 17 O 1.410382 0.000000 18 O 3.406048 2.239643 0.000000 19 O 1.218184 2.239656 4.444615 0.000000 20 H 3.300417 2.702844 2.640528 4.141401 0.000000 21 H 2.384473 2.702655 4.140520 2.641934 2.288490 22 H 2.265535 3.378525 4.565429 2.930190 4.341909 23 H 3.377899 3.378546 2.930209 4.565453 3.540488 21 22 23 21 H 0.000000 22 H 3.542936 0.000000 23 H 4.342520 2.757760 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): 1.1881197 0.8498338 0.6612234 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 467.1141854929 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_3.chk" B after Tr= 0.000170 0.000000 0.000238 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.706336728746E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.01D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.24D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.59D-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 0.001993077 -0.000039885 0.001807941 2 1 -0.000467570 0.000011849 0.000565665 3 6 0.002016935 0.000038528 0.001814009 4 1 -0.000462227 -0.000013805 0.000564591 5 6 0.009112202 -0.001737541 0.005894011 6 1 0.001310457 -0.000228585 0.000875463 7 6 0.009112062 0.001744038 0.005893643 8 1 0.001309314 0.000229148 0.000875478 9 6 -0.000081918 0.000368365 -0.000040595 10 6 -0.000082248 -0.000361077 -0.000037861 11 6 -0.007879811 0.000298375 -0.007555643 12 6 -0.007881701 -0.000307486 -0.007556952 13 1 -0.000250279 -0.000048811 -0.000205686 14 1 -0.000249986 0.000049230 -0.000205249 15 6 -0.003663148 -0.000122670 -0.002617478 16 6 -0.003660408 0.000118092 -0.002615641 17 8 -0.000191453 -0.000000285 0.002269735 18 8 0.000156657 0.000294754 0.000727914 19 8 0.000156864 -0.000293249 0.000731480 20 1 0.000037222 -0.000066061 -0.000518594 21 1 0.000033751 0.000067580 -0.000521811 22 1 -0.000183964 -0.000015113 -0.000072356 23 1 -0.000183827 0.000014610 -0.000072063 ------------------------------------------------------------------- Cartesian Forces: Max 0.009112202 RMS 0.002820922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004199363 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38739 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046100 -0.759975 1.460814 2 1 0 1.688223 -1.118447 2.315872 3 6 0 1.045908 0.762321 1.459789 4 1 0 1.687392 1.122093 2.314783 5 6 0 1.592389 -1.394685 0.235970 6 1 0 1.427995 -2.480487 0.148469 7 6 0 1.592831 1.395475 0.234422 8 1 0 1.429018 2.481272 0.145784 9 6 0 2.361164 0.721388 -0.647389 10 6 0 2.360847 -0.721833 -0.646679 11 6 0 -0.357911 -0.678282 -1.220015 12 6 0 -0.358529 0.678509 -1.219965 13 1 0 2.905453 1.234577 -1.453895 14 1 0 2.904742 -1.236063 -1.452788 15 6 0 -1.398095 1.137543 -0.250817 16 6 0 -1.396945 -1.138357 -0.250790 17 8 0 -2.015544 -0.000718 0.308219 18 8 0 -1.819082 2.222044 0.110287 19 8 0 -1.816753 -2.223292 0.110383 20 1 0 0.009873 1.144362 1.671209 21 1 0 0.010248 -1.141948 1.673294 22 1 0 0.190550 -1.379339 -1.849762 23 1 0 0.189357 1.380121 -1.849592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127807 0.000000 3 C 1.522296 2.163963 0.000000 4 H 2.163955 2.240541 1.127808 0.000000 5 C 1.483756 2.100353 2.539498 3.265679 0.000000 6 H 2.197329 2.573034 3.518715 4.211744 1.101657 7 C 2.539471 3.265170 1.483756 2.100376 2.790160 8 H 3.518751 4.211229 2.197311 2.572679 3.880447 9 C 2.892810 3.552289 2.484306 3.064147 2.418492 10 C 2.484258 3.063729 2.892920 3.553007 1.349935 11 C 3.027336 4.108882 3.350731 4.463117 2.537084 12 C 3.350939 4.463226 3.026640 4.108163 3.197493 13 H 3.991360 4.607549 3.488623 3.962229 3.390103 14 H 3.488593 3.961887 3.991479 4.608409 2.144605 15 C 3.536148 4.604643 3.006679 4.012826 3.948687 16 C 3.006864 4.013280 3.536410 4.604882 3.039533 17 O 3.358364 4.358656 3.358695 4.358754 3.868533 18 O 4.350359 5.322093 3.487136 4.285447 4.973395 19 O 3.487246 4.285991 4.350817 5.322594 3.510643 20 H 2.178195 2.890114 1.124288 1.796873 3.318287 21 H 1.124295 1.796958 2.178168 2.889672 2.152428 22 H 3.474981 4.434366 4.033792 5.083418 2.513099 23 H 4.033957 5.083359 3.473811 4.433138 3.744011 6 7 8 9 10 6 H 0.000000 7 C 3.880417 0.000000 8 H 4.961759 1.101656 0.000000 9 C 3.428731 1.349934 2.143644 0.000000 10 C 2.143673 2.418508 3.428729 1.443221 0.000000 11 C 2.882734 3.197069 3.878312 3.111325 2.778895 12 C 3.878599 2.537142 2.882803 2.779642 3.112012 13 H 4.307220 2.144593 2.508602 1.100029 2.185345 14 H 2.508663 3.390100 4.307177 2.185351 1.100030 15 C 4.608291 3.040990 3.155229 3.802956 4.212318 16 C 3.152936 3.948987 4.609236 4.211808 3.801476 17 O 4.246497 3.869776 4.248725 4.537642 4.537029 18 O 5.714784 3.512801 3.258621 4.505607 5.168289 19 O 3.255148 4.973542 5.715698 5.167238 4.503317 20 H 4.179634 2.152479 2.475524 3.329170 3.792409 21 H 2.475234 3.318649 4.180182 3.792677 3.329277 22 H 2.595520 3.742968 4.518886 3.251203 2.567083 23 H 4.520040 2.512587 2.594383 2.568261 3.252780 11 12 13 14 15 11 C 0.000000 12 C 1.356790 0.000000 13 H 3.789891 3.319264 0.000000 14 H 3.318163 3.790610 2.470640 0.000000 15 C 2.306197 1.493538 4.469601 5.058966 0.000000 16 C 1.493539 2.306211 5.058548 4.467533 2.275900 17 O 2.354217 2.354229 5.370960 5.369956 1.410461 18 O 3.509503 2.507047 5.073755 6.059391 1.218101 19 O 2.507037 3.509514 6.058304 5.070566 3.406016 20 H 3.437510 2.951546 4.261314 4.879144 2.382562 21 H 2.953264 3.438169 4.879487 4.261377 3.298744 22 H 1.090354 2.221007 3.789455 2.746808 3.378626 23 H 2.221011 1.090353 2.748625 3.791462 2.266038 16 17 18 19 20 16 C 0.000000 17 O 1.410454 0.000000 18 O 3.406005 2.240188 0.000000 19 O 1.218100 2.240199 4.445336 0.000000 20 H 3.299095 2.696528 2.634948 4.136887 0.000000 21 H 2.383759 2.696233 4.135926 2.636272 2.286312 22 H 2.266037 3.379990 4.566221 2.929794 4.335776 23 H 3.378647 3.380008 2.929810 4.566242 3.533247 21 22 23 21 H 0.000000 22 H 3.535646 0.000000 23 H 4.336317 2.759460 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): 1.1842360 0.8453385 0.6592489 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 466.6176077858 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_3.chk" B after Tr= 0.000195 0.000000 0.000239 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.724542894338E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.17D-08 Max=2.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002069996 -0.000030697 0.001805992 2 1 -0.000396920 0.000002764 0.000501727 3 6 0.002091265 0.000029974 0.001812029 4 1 -0.000392094 -0.000004471 0.000500934 5 6 0.008197626 -0.001363959 0.005302679 6 1 0.001226528 -0.000176069 0.000814618 7 6 0.008197716 0.001369906 0.005302571 8 1 0.001225483 0.000176635 0.000814610 9 6 -0.000026156 0.000269981 -0.000046112 10 6 -0.000025827 -0.000263710 -0.000043427 11 6 -0.007140129 0.000218425 -0.006706682 12 6 -0.007141706 -0.000226668 -0.006707838 13 1 -0.000198480 -0.000033147 -0.000160791 14 1 -0.000198043 0.000033492 -0.000160290 15 6 -0.003437615 -0.000085024 -0.002468341 16 6 -0.003435754 0.000080813 -0.002467223 17 8 -0.000244863 -0.000000240 0.001825932 18 8 -0.000021051 0.000217206 0.000627961 19 8 -0.000020670 -0.000216117 0.000631196 20 1 0.000068224 -0.000062350 -0.000453820 21 1 0.000065248 0.000063743 -0.000456768 22 1 -0.000231403 -0.000004400 -0.000134543 23 1 -0.000231377 0.000003916 -0.000134413 ------------------------------------------------------------------- Cartesian Forces: Max 0.008197716 RMS 0.002547525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004188420 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65272 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050060 -0.759961 1.464145 2 1 0 1.680794 -1.118772 2.327326 3 6 0 1.049906 0.762307 1.463133 4 1 0 1.680059 1.122381 2.326214 5 6 0 1.607063 -1.396923 0.245450 6 1 0 1.454192 -2.485062 0.165855 7 6 0 1.607505 1.397723 0.243903 8 1 0 1.455194 2.485857 0.163169 9 6 0 2.361181 0.721865 -0.647483 10 6 0 2.360865 -0.722299 -0.646767 11 6 0 -0.370754 -0.677771 -1.231936 12 6 0 -0.371375 0.677983 -1.231888 13 1 0 2.901555 1.234026 -1.457307 14 1 0 2.900854 -1.235505 -1.456188 15 6 0 -1.404303 1.137381 -0.255299 16 6 0 -1.403151 -1.138204 -0.255271 17 8 0 -2.015980 -0.000718 0.310519 18 8 0 -1.819258 2.222343 0.111113 19 8 0 -1.816928 -2.223589 0.111214 20 1 0 0.010765 1.143282 1.661940 21 1 0 0.011070 -1.140840 1.663965 22 1 0 0.185556 -1.379881 -1.853507 23 1 0 0.184363 1.380653 -1.853336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127676 0.000000 3 C 1.522268 2.164095 0.000000 4 H 2.164086 2.241153 1.127677 0.000000 5 C 1.483641 2.101669 2.540758 3.268302 0.000000 6 H 2.196555 2.567110 3.520196 4.210915 1.101704 7 C 2.540736 3.267839 1.483642 2.101689 2.794647 8 H 3.520228 4.210442 2.196540 2.566787 3.886619 9 C 2.893755 3.563756 2.485111 3.076883 2.419769 10 C 2.485071 3.076511 2.893846 3.564401 1.348846 11 C 3.048659 4.131789 3.369791 4.484062 2.571305 12 C 3.369978 4.484165 3.047997 4.131096 3.225210 13 H 3.992356 4.620537 3.489999 3.977380 3.390720 14 H 3.489975 3.977078 3.992455 4.621312 2.143716 15 C 3.546871 4.612809 3.019409 4.022154 3.967591 16 C 3.019554 4.022549 3.547159 4.613078 3.062523 17 O 3.362723 4.357028 3.363091 4.357187 3.883306 18 O 4.354058 5.322125 3.491670 4.285067 4.985660 19 O 3.491741 4.285538 4.354538 5.322655 3.524928 20 H 2.177519 2.889399 1.124491 1.796730 3.317718 21 H 1.124499 1.796807 2.177495 2.888990 2.150572 22 H 3.484033 4.447840 4.041803 5.095578 2.535073 23 H 4.041948 5.095524 3.482884 4.446622 3.760838 6 7 8 9 10 6 H 0.000000 7 C 3.886594 0.000000 8 H 4.970919 1.101703 0.000000 9 C 3.430529 1.348844 2.142343 0.000000 10 C 2.142368 2.419781 3.430525 1.444165 0.000000 11 C 2.924132 3.224793 3.910108 3.124746 2.793949 12 C 3.910401 2.571371 2.924199 2.794694 3.125427 13 H 4.308263 2.143707 2.506987 1.100059 2.185527 14 H 2.507039 3.390716 4.308223 2.185532 1.100059 15 C 4.633623 3.063979 3.189079 3.808587 4.217600 16 C 3.186814 3.967890 4.634549 4.217094 3.807107 17 O 4.270244 3.884548 4.272448 4.538659 4.538045 18 O 5.733945 3.527085 3.285450 4.505881 5.169016 19 O 3.282009 4.985805 5.734838 5.167970 4.503595 20 H 4.181702 2.150616 2.476933 3.321969 3.785960 21 H 2.476664 3.318055 4.182202 3.786223 3.322077 22 H 2.628438 3.759808 4.541243 3.256559 2.573054 23 H 4.542394 2.534568 2.627314 2.574222 3.258125 11 12 13 14 15 11 C 0.000000 12 C 1.355755 0.000000 13 H 3.796547 3.327472 0.000000 14 H 3.326376 3.797267 2.469531 0.000000 15 C 2.305823 1.493891 4.471530 5.060346 0.000000 16 C 1.493893 2.305836 5.059927 4.469466 2.275586 17 O 2.354641 2.354650 5.369539 5.368539 1.410521 18 O 3.508932 2.507002 5.071764 6.057442 1.218026 19 O 2.506995 3.508942 6.056356 5.068583 3.405982 20 H 3.440393 2.955803 4.253776 4.871751 2.382910 21 H 2.957442 3.440981 4.872087 4.253842 3.298053 22 H 1.090317 2.220673 3.790269 2.748009 3.379132 23 H 2.220676 1.090315 2.749813 3.792273 2.266443 16 17 18 19 20 16 C 0.000000 17 O 1.410515 0.000000 18 O 3.405974 2.240639 0.000000 19 O 1.218025 2.240648 4.445933 0.000000 20 H 3.298489 2.691239 2.630289 4.132921 0.000000 21 H 2.384008 2.690841 4.131882 2.631532 2.284123 22 H 2.266441 3.381103 4.566731 2.929491 4.330736 23 H 3.379150 3.381118 2.929505 4.566748 3.527555 21 22 23 21 H 0.000000 22 H 3.529900 0.000000 23 H 4.331208 2.760534 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): 1.1804317 0.8406886 0.6572064 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 466.1114781571 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_3.chk" B after Tr= 0.000216 0.000000 0.000236 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.741031658895E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9984 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.59D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.10D-08 Max=2.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.11D-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 0.002129799 -0.000024849 0.001778187 2 1 -0.000328112 -0.000001859 0.000443295 3 6 0.002148553 0.000024691 0.001784044 4 1 -0.000323798 0.000000393 0.000442736 5 6 0.007393893 -0.001072675 0.004773584 6 1 0.001130659 -0.000129892 0.000746867 7 6 0.007394106 0.001078076 0.004773632 8 1 0.001129718 0.000130455 0.000746842 9 6 0.000025515 0.000203759 -0.000021819 10 6 0.000026393 -0.000198375 -0.000019234 11 6 -0.006491357 0.000162412 -0.005973532 12 6 -0.006492645 -0.000169905 -0.005974540 13 1 -0.000160688 -0.000022825 -0.000127246 14 1 -0.000160146 0.000023111 -0.000126714 15 6 -0.003181932 -0.000055337 -0.002273841 16 6 -0.003180755 0.000051511 -0.002273229 17 8 -0.000334939 -0.000000218 0.001405481 18 8 -0.000192448 0.000149281 0.000518306 19 8 -0.000192049 -0.000148562 0.000521112 20 1 0.000095145 -0.000056955 -0.000391307 21 1 0.000092621 0.000058226 -0.000393983 22 1 -0.000263741 0.000002469 -0.000179325 23 1 -0.000263793 -0.000002932 -0.000179318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394106 RMS 0.002305628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004338669 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91804 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054539 -0.759939 1.467747 2 1 0 1.674194 -1.119187 2.338550 3 6 0 1.054421 0.762286 1.466747 4 1 0 1.673552 1.122760 2.337417 5 6 0 1.621662 -1.398858 0.254878 6 1 0 1.480657 -2.489202 0.183338 7 6 0 1.622103 1.399669 0.253332 8 1 0 1.481637 2.490007 0.180650 9 6 0 2.361319 0.722253 -0.647530 10 6 0 2.361006 -0.722677 -0.646809 11 6 0 -0.383642 -0.677341 -1.243678 12 6 0 -0.384265 0.677539 -1.243632 13 1 0 2.898043 1.233607 -1.460319 14 1 0 2.897355 -1.235080 -1.459186 15 6 0 -1.410610 1.137255 -0.259820 16 6 0 -1.409456 -1.138085 -0.259791 17 8 0 -2.016616 -0.000718 0.312435 18 8 0 -1.819706 2.222576 0.111853 19 8 0 -1.817376 -2.223822 0.111958 20 1 0 0.012390 1.142223 1.653185 21 1 0 0.012628 -1.139754 1.655151 22 1 0 0.179250 -1.380172 -1.858442 23 1 0 0.178055 1.380933 -1.858272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127532 0.000000 3 C 1.522225 2.164278 0.000000 4 H 2.164269 2.241948 1.127533 0.000000 5 C 1.483542 2.103013 2.541836 3.270813 0.000000 6 H 2.195822 2.561120 3.521503 4.209933 1.101749 7 C 2.541819 3.270396 1.483543 2.103031 2.798527 8 H 3.521531 4.209500 2.195810 2.560828 3.892092 9 C 2.894645 3.574873 2.485911 3.089230 2.420856 10 C 2.485879 3.088900 2.894719 3.575450 1.347920 11 C 3.070344 4.154790 3.389241 4.505181 2.605283 12 C 3.389406 4.505275 3.069716 4.154124 3.252798 13 H 3.993283 4.633018 3.491247 3.991800 3.391301 14 H 3.491227 3.991535 3.993364 4.633713 2.142949 15 C 3.558201 4.621588 3.032822 4.032109 3.986409 16 C 3.032928 4.032447 3.558515 4.621887 3.085541 17 O 3.367960 4.356397 3.368364 4.356615 3.898098 18 O 4.358340 5.322866 3.496969 4.285508 4.997825 19 O 3.497000 4.285906 4.358843 5.323425 3.539488 20 H 2.176851 2.888822 1.124695 1.796667 3.316943 21 H 1.124703 1.796735 2.176829 2.888447 2.148694 22 H 3.494904 4.462927 4.051288 5.109094 2.558715 23 H 4.051415 5.109046 3.493779 4.461723 3.778444 6 7 8 9 10 6 H 0.000000 7 C 3.892072 0.000000 8 H 4.979210 1.101748 0.000000 9 C 3.432106 1.347919 2.141186 0.000000 10 C 2.141207 2.420865 3.432101 1.444931 0.000000 11 C 2.965607 3.252388 3.942090 3.138323 2.809164 12 C 3.942388 2.605358 2.965673 2.809906 3.138999 13 H 4.309281 2.142942 2.505499 1.100082 2.185693 14 H 2.505542 3.391296 4.309245 2.185697 1.100083 15 C 4.659077 3.086995 3.223204 3.814446 4.223055 16 C 3.220967 3.986708 4.659985 4.222552 3.812968 17 O 4.294198 3.899340 4.296377 4.539883 4.539267 18 O 5.753117 3.541644 3.312872 4.506507 5.169955 19 O 3.309462 4.997969 5.753989 5.168914 4.504224 20 H 4.183719 2.148731 2.478623 3.314685 3.779395 21 H 2.478376 3.317255 4.184173 3.779651 3.314793 22 H 2.663170 3.777424 4.564252 3.263116 2.580778 23 H 4.565401 2.558221 2.662062 2.581937 3.264673 11 12 13 14 15 11 C 0.000000 12 C 1.354880 0.000000 13 H 3.803698 3.336123 0.000000 14 H 3.335036 3.804419 2.468687 0.000000 15 C 2.305515 1.494192 4.473810 5.062116 0.000000 16 C 1.494193 2.305525 5.061693 4.471753 2.275340 17 O 2.354975 2.354982 5.368434 5.367439 1.410568 18 O 3.508456 2.506984 5.070201 6.055924 1.217958 19 O 2.506979 3.508464 6.054837 5.067030 3.405953 20 H 3.443758 2.960543 4.246087 4.864303 2.384228 21 H 2.962105 3.444273 4.864629 4.246155 3.298104 22 H 1.090300 2.220296 3.792384 2.751101 3.379451 23 H 2.220298 1.090298 2.752891 3.794389 2.266778 16 17 18 19 20 16 C 0.000000 17 O 1.410563 0.000000 18 O 3.405946 2.240992 0.000000 19 O 1.217957 2.240999 4.446399 0.000000 20 H 3.298625 2.687153 2.626679 4.129610 0.000000 21 H 2.385231 2.686656 4.128496 2.627844 2.281978 22 H 2.266777 3.381926 4.567021 2.929289 4.326875 23 H 3.379465 3.381938 2.929301 4.567035 3.523458 21 22 23 21 H 0.000000 22 H 3.525748 0.000000 23 H 4.327282 2.761105 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): 1.1767118 0.8358871 0.6550891 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 465.5960120092 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_3.chk" B after Tr= 0.000234 0.000000 0.000229 Rot= 1.000000 0.000000 0.000038 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) = -0.755989176957E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9984 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.02D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002176050 -0.000021519 0.001736119 2 1 -0.000264278 -0.000004057 0.000391751 3 6 0.002192397 0.000021839 0.001741658 4 1 -0.000260463 0.000002822 0.000391379 5 6 0.006687118 -0.000846690 0.004301428 6 1 0.001032066 -0.000091559 0.000677788 7 6 0.006687368 0.000851571 0.004301539 8 1 0.001031232 0.000092113 0.000677751 9 6 0.000076288 0.000158482 0.000021670 10 6 0.000077570 -0.000153862 0.000024104 11 6 -0.005923710 0.000122045 -0.005343111 12 6 -0.005924764 -0.000128874 -0.005343985 13 1 -0.000133035 -0.000016316 -0.000101896 14 1 -0.000132425 0.000016555 -0.000101364 15 6 -0.002923279 -0.000033749 -0.002066626 16 6 -0.002922621 0.000030294 -0.002066364 17 8 -0.000441571 -0.000000219 0.001032276 18 8 -0.000347267 0.000092588 0.000408722 19 8 -0.000346971 -0.000092174 0.000411044 20 1 0.000117460 -0.000051277 -0.000333590 21 1 0.000115339 0.000052431 -0.000335993 22 1 -0.000286197 0.000006310 -0.000212105 23 1 -0.000286309 -0.000006754 -0.000212193 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687368 RMS 0.002093572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004542750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18337 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059555 -0.759913 1.471607 2 1 0 1.668521 -1.119657 2.349520 3 6 0 1.059472 0.762262 1.470619 4 1 0 1.667968 1.123197 2.348370 5 6 0 1.636183 -1.400533 0.264239 6 1 0 1.507113 -2.492892 0.200729 7 6 0 1.636625 1.401356 0.262694 8 1 0 1.508074 2.493708 0.198038 9 6 0 2.361599 0.722573 -0.647484 10 6 0 2.361288 -0.722987 -0.646758 11 6 0 -0.396590 -0.676975 -1.255263 12 6 0 -0.397215 0.677158 -1.255219 13 1 0 2.894827 1.233277 -1.463004 14 1 0 2.894155 -1.234743 -1.461855 15 6 0 -1.416968 1.137158 -0.264320 16 6 0 -1.415813 -1.137995 -0.264291 17 8 0 -2.017498 -0.000719 0.313951 18 8 0 -1.820443 2.222745 0.112482 19 8 0 -1.818113 -2.223990 0.112591 20 1 0 0.014773 1.141194 1.645024 21 1 0 0.014949 -1.138699 1.646930 22 1 0 0.171691 -1.380266 -1.864515 23 1 0 0.170493 1.381016 -1.864348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127380 0.000000 3 C 1.522176 2.164492 0.000000 4 H 2.164482 2.242854 1.127381 0.000000 5 C 1.483452 2.104361 2.542760 3.273198 0.000000 6 H 2.195143 2.555216 3.522646 4.208840 1.101790 7 C 2.542747 3.272822 1.483452 2.104376 2.801889 8 H 3.522669 4.208447 2.195134 2.554955 3.896910 9 C 2.895450 3.585554 2.486659 3.101091 2.421785 10 C 2.486633 3.100799 2.895510 3.586067 1.347131 11 C 3.092419 4.177931 3.409098 4.526499 2.639050 12 C 3.409241 4.526582 3.091823 4.177294 3.280283 13 H 3.994117 4.644940 3.492353 4.005480 3.391830 14 H 3.492337 4.005247 3.994183 4.645560 2.142284 15 C 3.570082 4.630941 3.046853 4.042669 4.005119 16 C 3.046921 4.042951 3.570423 4.631273 3.108528 17 O 3.374137 4.356868 3.374576 4.357145 3.912970 18 O 4.363239 5.324364 3.503064 4.286865 5.009934 19 O 3.503058 4.287192 4.363764 5.324953 3.554327 20 H 2.176201 2.888364 1.124901 1.796684 3.316009 21 H 1.124908 1.796746 2.176181 2.888020 2.146810 22 H 3.507542 4.479566 4.062229 5.123922 2.583939 23 H 4.062340 5.123879 3.506444 4.478381 3.796860 6 7 8 9 10 6 H 0.000000 7 C 3.896893 0.000000 8 H 4.986601 1.101789 0.000000 9 C 3.433486 1.347129 2.140171 0.000000 10 C 2.140190 2.421791 3.433479 1.445560 0.000000 11 C 3.006917 3.279880 3.974048 3.152100 2.824586 12 C 3.974351 2.639133 3.006981 2.825324 3.152772 13 H 4.310231 2.142278 2.504162 1.100102 2.185838 14 H 2.504198 3.391824 4.310199 2.185841 1.100102 15 C 4.684419 3.109979 3.257280 3.820505 4.228666 16 C 3.255071 4.005420 4.685310 4.228166 3.819032 17 O 4.318175 3.914212 4.320331 4.541365 4.540749 18 O 5.772144 3.556482 3.340624 4.507498 5.171137 19 O 3.337245 5.010077 5.772997 5.170100 4.505221 20 H 4.185648 2.146840 2.480526 3.307329 3.772740 21 H 2.480301 3.316296 4.186059 3.772987 3.307436 22 H 2.699356 3.795849 4.587780 3.270901 2.590229 23 H 4.588928 2.583460 2.698267 2.591380 3.272452 11 12 13 14 15 11 C 0.000000 12 C 1.354133 0.000000 13 H 3.811252 3.345143 0.000000 14 H 3.344067 3.811979 2.468021 0.000000 15 C 2.305259 1.494448 4.476344 5.064167 0.000000 16 C 1.494450 2.305268 5.063739 4.474298 2.275153 17 O 2.355228 2.355234 5.367611 5.366623 1.410601 18 O 3.508057 2.506995 5.069021 6.054767 1.217897 19 O 2.506991 3.508064 6.053676 5.065862 3.405920 20 H 3.447698 2.965884 4.238281 4.856811 2.386523 21 H 2.967369 3.448142 4.857124 4.238349 3.298907 22 H 1.090298 2.219885 3.795693 2.755925 3.379628 23 H 2.219886 1.090297 2.757698 3.797701 2.267066 16 17 18 19 20 16 C 0.000000 17 O 1.410598 0.000000 18 O 3.405915 2.241252 0.000000 19 O 1.217896 2.241257 4.446735 0.000000 20 H 3.299509 2.684371 2.624205 4.127019 0.000000 21 H 2.387435 2.683780 4.125833 2.625294 2.279894 22 H 2.267065 3.382516 4.567145 2.929187 4.324263 23 H 3.379640 3.382526 2.929196 4.567155 3.521002 21 22 23 21 H 0.000000 22 H 3.523233 0.000000 23 H 4.324608 2.761283 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): 1.1730785 0.8309388 0.6528922 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 465.0713174271 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_3.chk" B after Tr= 0.000248 0.000000 0.000220 Rot= 1.000000 0.000000 0.000030 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) = -0.769595283980E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9984 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.96D-08 Max=2.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.74D-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 0.002208682 -0.000019625 0.001686722 2 1 -0.000206872 -0.000005115 0.000347078 3 6 0.002222762 0.000020339 0.001691836 4 1 -0.000203539 0.000004094 0.000346847 5 6 0.006062992 -0.000670108 0.003879853 6 1 0.000936218 -0.000060933 0.000610846 7 6 0.006063224 0.000674511 0.003879961 8 1 0.000935492 0.000061468 0.000610800 9 6 0.000127868 0.000126821 0.000075469 10 6 0.000129418 -0.000122849 0.000077715 11 6 -0.005426850 0.000092342 -0.004801017 12 6 -0.005427733 -0.000098579 -0.004801804 13 1 -0.000112110 -0.000012288 -0.000082149 14 1 -0.000111473 0.000012491 -0.000081640 15 6 -0.002678328 -0.000019067 -0.001866704 16 6 -0.002678036 0.000015957 -0.001866662 17 8 -0.000547838 -0.000000235 0.000717626 18 8 -0.000479341 0.000047339 0.000305473 19 8 -0.000479243 -0.000047172 0.000307276 20 1 0.000135146 -0.000045999 -0.000281623 21 1 0.000133382 0.000047033 -0.000283757 22 1 -0.000301830 0.000007937 -0.000235992 23 1 -0.000301989 -0.000008362 -0.000236155 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063224 RMS 0.001908479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000309 at pt 68 Maximum DWI gradient std dev = 0.004736734 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44869 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065114 -0.759887 1.475711 2 1 0 1.663837 -1.120162 2.360224 3 6 0 1.065064 0.762238 1.474736 4 1 0 1.663370 1.123672 2.359059 5 6 0 1.650611 -1.401983 0.273511 6 1 0 1.533345 -2.496136 0.217873 7 6 0 1.651052 1.402816 0.271967 8 1 0 1.534287 2.496963 0.215179 9 6 0 2.362043 0.722838 -0.647305 10 6 0 2.361737 -0.723243 -0.646574 11 6 0 -0.409604 -0.676663 -1.266706 12 6 0 -0.410231 0.676830 -1.266663 13 1 0 2.891856 1.233005 -1.465404 14 1 0 2.891202 -1.234465 -1.464239 15 6 0 -1.423350 1.137083 -0.268768 16 6 0 -1.422194 -1.137928 -0.268739 17 8 0 -2.018652 -0.000719 0.315078 18 8 0 -1.821474 2.222852 0.112987 19 8 0 -1.819143 -2.224097 0.113098 20 1 0 0.017916 1.140196 1.637511 21 1 0 0.018034 -1.137675 1.639361 22 1 0 0.162926 -1.380215 -1.871680 23 1 0 0.161722 1.380952 -1.871518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127222 0.000000 3 C 1.522126 2.164728 0.000000 4 H 2.164719 2.243834 1.127223 0.000000 5 C 1.483367 2.105698 2.543553 3.275454 0.000000 6 H 2.194529 2.549510 3.523634 4.207682 1.101825 7 C 2.543543 3.275118 1.483367 2.105713 2.804800 8 H 3.523653 4.207326 2.194521 2.549277 3.901117 9 C 2.896152 3.595743 2.487321 3.112401 2.422582 10 C 2.487301 3.112144 2.896199 3.596198 1.346456 11 C 3.114895 4.201246 3.429371 4.548032 2.672609 12 C 3.429492 4.548104 3.114331 4.200637 3.307668 13 H 3.994841 4.656270 3.493310 4.018413 3.392296 14 H 3.493297 4.018209 3.994894 4.656822 2.141706 15 C 3.582479 4.640849 3.061457 4.053825 4.023699 16 C 3.061491 4.054054 3.582847 4.641213 3.131436 17 O 3.381275 4.358497 3.381747 4.358830 3.927945 18 O 4.368769 5.326651 3.509965 4.289193 5.022008 19 O 3.509924 4.289452 4.369314 5.327269 3.569425 20 H 2.175573 2.888008 1.125108 1.796782 3.314945 21 H 1.125114 1.796836 2.175556 2.887695 2.144927 22 H 3.521899 4.497707 4.074611 5.140032 2.610656 23 H 4.074708 5.139996 3.520831 4.496545 3.816106 6 7 8 9 10 6 H 0.000000 7 C 3.901104 0.000000 8 H 4.993099 1.101824 0.000000 9 C 3.434685 1.346455 2.139294 0.000000 10 C 2.139311 2.422585 3.434678 1.446081 0.000000 11 C 3.047869 3.307272 4.005819 3.166115 2.840257 12 C 4.006126 2.672700 3.047931 2.840990 3.166784 13 H 4.311086 2.141702 2.502987 1.100117 2.185958 14 H 2.503016 3.392291 4.311058 2.185961 1.100118 15 C 4.709474 3.132883 3.291062 3.826760 4.234434 16 C 3.288881 4.024002 4.710349 4.233936 3.825292 17 O 4.342031 3.929186 4.344164 4.543149 4.542534 18 O 5.790911 3.571578 3.368487 4.508869 5.172587 19 O 3.365139 5.022151 5.791745 5.171552 4.506597 20 H 4.187459 2.144952 2.482585 3.299926 3.766025 21 H 2.482381 3.315209 4.187828 3.766262 3.300029 22 H 2.736706 3.815102 4.611736 3.279945 2.601397 23 H 4.612885 2.610193 2.735638 2.602542 3.281492 11 12 13 14 15 11 C 0.000000 12 C 1.353493 0.000000 13 H 3.819155 3.354490 0.000000 14 H 3.353428 3.819888 2.467470 0.000000 15 C 2.305045 1.494670 4.479078 5.066434 0.000000 16 C 1.494672 2.305053 5.066000 4.477045 2.275011 17 O 2.355414 2.355419 5.367055 5.366075 1.410622 18 O 3.507722 2.507035 5.068194 6.053924 1.217840 19 O 2.507033 3.507728 6.052828 5.065049 3.405878 20 H 3.452278 2.971910 4.230394 4.849293 2.389803 21 H 2.973320 3.452654 4.849592 4.230461 3.300465 22 H 1.090307 2.219457 3.800136 2.762380 3.379702 23 H 2.219457 1.090305 2.764136 3.802150 2.267318 16 17 18 19 20 16 C 0.000000 17 O 1.410619 0.000000 18 O 3.405874 2.241425 0.000000 19 O 1.217839 2.241430 4.446949 0.000000 20 H 3.301144 2.682932 2.622913 4.125177 0.000000 21 H 2.390628 2.682253 4.123924 2.623931 2.277871 22 H 2.267318 3.382928 4.567147 2.929177 4.322953 23 H 3.379711 3.382934 2.929184 4.567155 3.520217 21 22 23 21 H 0.000000 22 H 3.522390 0.000000 23 H 4.323239 2.761167 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): 1.1695329 0.8258511 0.6506128 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 464.5376267218 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_3.chk" B after Tr= 0.000259 0.000000 0.000209 Rot= 1.000000 0.000000 0.000022 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) = -0.782014632027E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.13D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.90D-08 Max=2.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002226044 -0.000018342 0.001633408 2 1 -0.000156308 -0.000005708 0.000308634 3 6 0.002238034 0.000019365 0.001638017 4 1 -0.000153431 0.000004883 0.000308506 5 6 0.005508655 -0.000530264 0.003502764 6 1 0.000845916 -0.000037134 0.000547885 7 6 0.005508832 0.000534234 0.003502827 8 1 0.000845289 0.000037643 0.000547832 9 6 0.000181238 0.000103988 0.000133077 10 6 0.000182925 -0.000100561 0.000135112 11 6 -0.004991332 0.000070098 -0.004334034 12 6 -0.004992110 -0.000075804 -0.004334781 13 1 -0.000095361 -0.000009766 -0.000066141 14 1 -0.000094727 0.000009939 -0.000065671 15 6 -0.002455075 -0.000009695 -0.001683941 16 6 -0.002455020 0.000006900 -0.001684031 17 8 -0.000641658 -0.000000255 0.000463766 18 8 -0.000586080 0.000012861 0.000212020 19 8 -0.000586239 -0.000012889 0.000213299 20 1 0.000148465 -0.000041322 -0.000235478 21 1 0.000147012 0.000042237 -0.000237351 22 1 -0.000312435 0.000008098 -0.000252747 23 1 -0.000312636 -0.000008505 -0.000252971 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508832 RMS 0.001746917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004886019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71401 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071209 -0.759862 1.480047 2 1 0 1.660177 -1.120692 2.370654 3 6 0 1.071188 0.762217 1.479085 4 1 0 1.659790 1.124175 2.369477 5 6 0 1.664921 -1.403232 0.282670 6 1 0 1.559181 -2.498948 0.234648 7 6 0 1.665362 1.404077 0.281126 8 1 0 1.560104 2.499786 0.231951 9 6 0 2.362681 0.723059 -0.646962 10 6 0 2.362380 -0.723456 -0.646225 11 6 0 -0.422689 -0.676394 -1.278019 12 6 0 -0.423318 0.676547 -1.277979 13 1 0 2.889115 1.232770 -1.467539 14 1 0 2.888480 -1.234224 -1.466358 15 6 0 -1.429744 1.137025 -0.273148 16 6 0 -1.428588 -1.137877 -0.273119 17 8 0 -2.020081 -0.000720 0.315847 18 8 0 -1.822788 2.222905 0.113356 19 8 0 -1.820458 -2.224150 0.113469 20 1 0 0.021799 1.139225 1.630687 21 1 0 0.021865 -1.136679 1.632483 22 1 0 0.153000 -1.380061 -1.879881 23 1 0 0.151789 1.380785 -1.879727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127059 0.000000 3 C 1.522079 2.164983 0.000000 4 H 2.164973 2.244868 1.127060 0.000000 5 C 1.483284 2.107019 2.544228 3.277587 0.000000 6 H 2.193982 2.544074 3.524480 4.206500 1.101853 7 C 2.544221 3.277287 1.483284 2.107032 2.807310 8 H 3.524496 4.206178 2.193976 2.543867 3.904756 9 C 2.896743 3.605403 2.487883 3.123116 2.423262 10 C 2.487867 3.122890 2.896781 3.605805 1.345879 11 C 3.137774 4.224754 3.450057 4.569792 2.705949 12 C 3.450158 4.569851 3.137242 4.224174 3.334944 13 H 3.995450 4.666990 3.494119 4.030598 3.392696 14 H 3.494109 4.030419 3.995493 4.667479 2.141205 15 C 3.595363 4.651299 3.076599 4.065569 4.042127 16 C 3.076600 4.065747 3.595755 4.651695 3.154221 17 O 3.389356 4.361292 3.389858 4.361678 3.943017 18 O 4.374924 5.329735 3.517659 4.292509 5.034049 19 O 3.517586 4.292706 4.375490 5.330383 3.584746 20 H 2.174967 2.887742 1.125316 1.796955 3.313773 21 H 1.125322 1.797002 2.174952 2.887459 2.143053 22 H 3.537919 4.517289 4.088407 5.157388 2.638762 23 H 4.088493 5.157359 3.536882 4.516154 3.836180 6 7 8 9 10 6 H 0.000000 7 C 3.904746 0.000000 8 H 4.998735 1.101852 0.000000 9 C 3.435721 1.345877 2.138546 0.000000 10 C 2.138560 2.423264 3.435714 1.446515 0.000000 11 C 3.088312 3.334555 4.037277 3.180408 2.856219 12 C 4.037588 2.706048 3.088374 2.856946 3.181074 13 H 4.311830 2.141202 2.501972 1.100129 2.186052 14 H 2.501996 3.392691 4.311806 2.186054 1.100129 15 C 4.734113 3.155664 3.324370 3.833222 4.240374 16 C 3.322214 4.042431 4.734973 4.239878 3.831761 17 O 4.365645 3.944256 4.367757 4.545268 4.544656 18 O 5.809331 3.586896 3.396276 4.510629 5.174324 19 O 3.392957 5.034192 5.810148 5.173292 4.508364 20 H 4.189126 2.143073 2.484748 3.292508 3.759285 21 H 2.484564 3.314014 4.189457 3.759510 3.292608 22 H 2.774975 3.835181 4.636053 3.290273 2.614267 23 H 4.637204 2.638320 2.773932 2.615408 3.291818 11 12 13 14 15 11 C 0.000000 12 C 1.352942 0.000000 13 H 3.827384 3.364153 0.000000 14 H 3.363107 3.828126 2.466994 0.000000 15 C 2.304867 1.494863 4.481994 5.068888 0.000000 16 C 1.494865 2.304874 5.068447 4.479976 2.274902 17 O 2.355548 2.355552 5.366765 5.365796 1.410630 18 O 3.507440 2.507100 5.067704 6.053370 1.217787 19 O 2.507099 3.507445 6.052269 5.064574 3.405823 20 H 3.457545 2.978681 4.222470 4.841778 2.394070 21 H 2.980019 3.457856 4.842060 4.222536 3.302776 22 H 1.090322 2.219024 3.805684 2.770400 3.379703 23 H 2.219023 1.090321 2.772140 3.807706 2.267545 16 17 18 19 20 16 C 0.000000 17 O 1.410628 0.000000 18 O 3.405820 2.241525 0.000000 19 O 1.217786 2.241528 4.447055 0.000000 20 H 3.303528 2.682826 2.622815 4.124095 0.000000 21 H 2.394814 2.682066 4.122778 2.623767 2.275905 22 H 2.267545 3.383207 4.567066 2.929244 4.322974 23 H 3.379710 3.383212 2.929249 4.567072 3.521116 21 22 23 21 H 0.000000 22 H 3.523228 0.000000 23 H 4.323207 2.760846 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): 1.1660756 0.8206346 0.6482505 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 463.9953719865 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_3.chk" B after Tr= 0.000268 0.000000 0.000197 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) = -0.793392039545E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.84D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.50D-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 0.002226521 -0.000017160 0.001577345 2 1 -0.000112462 -0.000006104 0.000275530 3 6 0.002236606 0.000018411 0.001581406 4 1 -0.000110006 0.000005454 0.000275471 5 6 0.005013042 -0.000417981 0.003164518 6 1 0.000762274 -0.000019075 0.000489688 7 6 0.005013139 0.000421564 0.003164515 8 1 0.000761740 0.000019553 0.000489631 9 6 0.000236917 0.000086886 0.000190355 10 6 0.000238628 -0.000083913 0.000192165 11 6 -0.004608789 0.000053198 -0.003930674 12 6 -0.004609529 -0.000058426 -0.003931432 13 1 -0.000081043 -0.000008109 -0.000052635 14 1 -0.000080438 0.000008258 -0.000052214 15 6 -0.002255546 -0.000004108 -0.001521430 16 6 -0.002255639 0.000001596 -0.001521582 17 8 -0.000715749 -0.000000273 0.000267274 18 8 -0.000667557 -0.000012096 0.000129910 19 8 -0.000668000 0.000011920 0.000130687 20 1 0.000157791 -0.000037199 -0.000194806 21 1 0.000156607 0.000037997 -0.000196433 22 1 -0.000319134 0.000007410 -0.000263508 23 1 -0.000319372 -0.000007801 -0.000263778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013139 RMS 0.001605327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004973110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97934 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077813 -0.759839 1.484599 2 1 0 1.657547 -1.121241 2.380805 3 6 0 1.077820 0.762198 1.483648 4 1 0 1.657233 1.124701 2.379618 5 6 0 1.679085 -1.404302 0.291689 6 1 0 1.584483 -2.501352 0.250958 7 6 0 1.679526 1.405157 0.290146 8 1 0 1.585390 2.502202 0.248256 9 6 0 2.363546 0.723245 -0.646428 10 6 0 2.363249 -0.723634 -0.645686 11 6 0 -0.435853 -0.676164 -1.289216 12 6 0 -0.436485 0.676302 -1.289178 13 1 0 2.886615 1.232560 -1.469410 14 1 0 2.886000 -1.234010 -1.468213 15 6 0 -1.436144 1.136978 -0.277455 16 6 0 -1.434989 -1.137837 -0.277427 17 8 0 -2.021773 -0.000720 0.316304 18 8 0 -1.824370 2.222912 0.113586 19 8 0 -1.822041 -2.224158 0.113701 20 1 0 0.026388 1.138279 1.624578 21 1 0 0.026407 -1.135709 1.626323 22 1 0 0.141963 -1.379844 -1.889055 23 1 0 0.140743 1.380554 -1.888910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126893 0.000000 3 C 1.522038 2.165252 0.000000 4 H 2.165243 2.245943 1.126894 0.000000 5 C 1.483204 2.108316 2.544800 3.279601 0.000000 6 H 2.193502 2.538956 3.525194 4.205324 1.101874 7 C 2.544795 3.279333 1.483204 2.108328 2.809459 8 H 3.525207 4.205033 2.193498 2.538773 3.907868 9 C 2.897226 3.614513 2.488339 3.133209 2.423841 10 C 2.488327 3.133011 2.897256 3.614867 1.345385 11 C 3.161050 4.248467 3.471148 4.591783 2.739053 12 C 3.471230 4.591830 3.160548 4.247915 3.362095 13 H 3.995946 4.677087 3.494787 4.042033 3.393028 14 H 3.494779 4.041876 3.995980 4.677520 2.140771 15 C 3.608702 4.662277 3.092242 4.077888 4.060380 16 C 3.092215 4.078021 3.609118 4.662704 3.176847 17 O 3.398325 4.365218 3.398855 4.365653 3.958156 18 O 4.381683 5.333609 3.526111 4.296804 5.046048 19 O 3.526010 4.296943 4.382268 5.334284 3.600240 20 H 2.174382 2.887557 1.125525 1.797199 3.312509 21 H 1.125531 1.797239 2.174369 2.887300 2.141199 22 H 3.555526 4.538235 4.103572 5.175941 2.668143 23 H 4.103650 5.175920 3.554523 4.537129 3.857062 6 7 8 9 10 6 H 0.000000 7 C 3.907861 0.000000 8 H 5.003554 1.101873 0.000000 9 C 3.436606 1.345383 2.137914 0.000000 10 C 2.137926 2.423841 3.436599 1.446879 0.000000 11 C 3.128131 3.361712 4.068323 3.195021 2.872518 12 C 4.068637 2.739160 3.128193 2.873239 3.195686 13 H 4.312460 2.140768 2.501110 1.100138 2.186122 14 H 2.501130 3.393023 4.312439 2.186124 1.100138 15 C 4.758241 3.178285 3.357064 3.839917 4.246512 16 C 3.354933 4.060685 4.759088 4.246017 3.838463 17 O 4.388908 3.959393 4.390999 4.547747 4.547136 18 O 5.827334 3.602386 3.423829 4.512789 5.176368 19 O 3.420539 5.046190 5.828136 5.175338 4.510532 20 H 4.190632 2.141214 2.486973 3.285122 3.752564 21 H 2.486807 3.312729 4.190930 3.752775 3.285218 22 H 2.813947 3.856066 4.660671 3.301899 2.628820 23 H 4.661825 2.667723 2.812931 2.629957 3.303445 11 12 13 14 15 11 C 0.000000 12 C 1.352466 0.000000 13 H 3.835948 3.374152 0.000000 14 H 3.373121 3.836698 2.466571 0.000000 15 C 2.304718 1.495034 4.485102 5.071531 0.000000 16 C 1.495036 2.304724 5.071082 4.483099 2.274816 17 O 2.355644 2.355647 5.366752 5.365794 1.410627 18 O 3.507203 2.507185 5.067549 6.053097 1.217737 19 O 2.507185 3.507207 6.051990 5.064435 3.405753 20 H 3.463533 2.986243 4.214563 4.834304 2.399319 21 H 2.987513 3.463784 4.834568 4.214628 3.305834 22 H 1.090341 2.218600 3.812332 2.779949 3.379656 23 H 2.218599 1.090340 2.781672 3.814364 2.267750 16 17 18 19 20 16 C 0.000000 17 O 1.410626 0.000000 18 O 3.405752 2.241563 0.000000 19 O 1.217736 2.241565 4.447070 0.000000 20 H 3.306652 2.684002 2.623896 4.123763 0.000000 21 H 2.399989 2.683168 4.122388 2.624787 2.273989 22 H 2.267751 3.383393 4.566934 2.929371 4.324340 23 H 3.379660 3.383395 2.929373 4.566937 3.523687 21 22 23 21 H 0.000000 22 H 3.525739 0.000000 23 H 4.324525 2.760397 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): 1.1627063 0.8153018 0.6458066 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 463.4451713452 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_3.chk" B after Tr= 0.000274 0.000000 0.000184 Rot= 1.000000 0.000000 0.000005 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) = -0.803851139993E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.26D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.79D-08 Max=1.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.41D-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 0.002209234 -0.000015867 0.001518503 2 1 -0.000074929 -0.000006397 0.000246859 3 6 0.002217616 0.000017275 0.001522007 4 1 -0.000072860 0.000005898 0.000246845 5 6 0.004566806 -0.000326957 0.002860051 6 1 0.000685446 -0.000005723 0.000436406 7 6 0.004566816 0.000330191 0.002859979 8 1 0.000684993 0.000006168 0.000436349 9 6 0.000295078 0.000073515 0.000244971 10 6 0.000296726 -0.000070916 0.000246556 11 6 -0.004271847 0.000040191 -0.003581072 12 6 -0.004272602 -0.000044987 -0.003581876 13 1 -0.000068021 -0.000006935 -0.000040834 14 1 -0.000067466 0.000007067 -0.000040469 15 6 -0.002078378 -0.000001056 -0.001378495 16 6 -0.002078537 -0.000001201 -0.001378651 17 8 -0.000766771 -0.000000287 0.000121791 18 8 -0.000725530 -0.000029085 0.000059534 19 8 -0.000726266 0.000028799 0.000059842 20 1 0.000163560 -0.000033510 -0.000159121 21 1 0.000162604 0.000034197 -0.000160515 22 1 -0.000322700 0.000006337 -0.000269178 23 1 -0.000322972 -0.000006715 -0.000269483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566816 RMS 0.001480344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004990284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24466 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084891 -0.759818 1.489347 2 1 0 1.655932 -1.121803 2.390674 3 6 0 1.084923 0.762183 1.488407 4 1 0 1.655685 1.125245 2.389477 5 6 0 1.693074 -1.405206 0.300545 6 1 0 1.609140 -2.503374 0.266724 7 6 0 1.693515 1.406072 0.299002 8 1 0 1.610032 2.504236 0.264019 9 6 0 2.364674 0.723400 -0.645681 10 6 0 2.364382 -0.723782 -0.644934 11 6 0 -0.449106 -0.675965 -1.300312 12 6 0 -0.449740 0.676088 -1.300277 13 1 0 2.884393 1.232371 -1.471004 14 1 0 2.883797 -1.233815 -1.469793 15 6 0 -1.442553 1.136940 -0.281690 16 6 0 -1.441398 -1.137806 -0.281662 17 8 0 -2.023700 -0.000721 0.316501 18 8 0 -1.826197 2.222882 0.113679 19 8 0 -1.823871 -2.224129 0.113793 20 1 0 0.031634 1.137356 1.619197 21 1 0 0.031611 -1.134765 1.620895 22 1 0 0.129865 -1.379595 -1.899131 23 1 0 0.128633 1.380291 -1.898998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126726 0.000000 3 C 1.522002 2.165535 0.000000 4 H 2.165526 2.247048 1.126726 0.000000 5 C 1.483126 2.109582 2.545278 3.281497 0.000000 6 H 2.193087 2.534184 3.525787 4.204179 1.101890 7 C 2.545275 3.281258 1.483126 2.109593 2.811279 8 H 3.525798 4.203918 2.193083 2.534023 3.910495 9 C 2.897607 3.623057 2.488695 3.142663 2.424326 10 C 2.488685 3.142489 2.897629 3.623369 1.344963 11 C 3.184710 4.272392 3.492631 4.614006 2.771908 12 C 3.492695 4.614042 3.184236 4.271867 3.389110 13 H 3.996336 4.686556 3.495323 4.052717 3.393293 14 H 3.495317 4.052580 3.996362 4.686938 2.140396 15 C 3.622462 4.673762 3.108346 4.090764 4.078438 16 C 3.108293 4.090854 3.622899 4.674217 3.199279 17 O 3.408099 4.370207 3.408654 4.370687 3.973316 18 O 4.389009 5.338244 3.535271 4.302043 5.057985 19 O 3.535145 4.302132 4.389613 5.338947 3.615855 20 H 2.173818 2.887442 1.125735 1.797505 3.311171 21 H 1.125740 1.797539 2.173806 2.887210 2.139374 22 H 3.574630 4.560456 4.120044 5.195624 2.698676 23 H 4.120118 5.195613 3.573662 4.559381 3.878718 6 7 8 9 10 6 H 0.000000 7 C 3.910489 0.000000 8 H 5.007610 1.101888 0.000000 9 C 3.437352 1.344961 2.137385 0.000000 10 C 2.137396 2.424326 3.437345 1.447183 0.000000 11 C 3.167239 3.388732 4.098885 3.210004 2.889208 12 C 4.099202 2.772023 3.167302 2.889924 3.210669 13 H 4.312975 2.140393 2.500388 1.100144 2.186169 14 H 2.500404 3.393289 4.312958 2.186171 1.100144 15 C 4.781785 3.200711 3.389036 3.846880 4.252880 16 C 3.386929 4.078745 4.782620 4.252386 3.845432 17 O 4.411720 3.974551 4.413793 4.550602 4.549994 18 O 5.844866 3.617996 3.451004 4.515360 5.178734 19 O 3.447742 5.058128 5.845655 5.177706 4.513111 20 H 4.191971 2.139386 2.489218 3.277821 3.745910 21 H 2.489069 3.311371 4.192237 3.746109 3.277913 22 H 2.853430 3.877722 4.685537 3.314830 2.645027 23 H 4.686694 2.698281 2.852444 2.646165 3.316379 11 12 13 14 15 11 C 0.000000 12 C 1.352053 0.000000 13 H 3.844879 3.384530 0.000000 14 H 3.383514 3.845638 2.466186 0.000000 15 C 2.304593 1.495186 4.488434 5.074384 0.000000 16 C 1.495189 2.304598 5.073928 4.486445 2.274746 17 O 2.355713 2.355715 5.367035 5.366087 1.410615 18 O 3.507002 2.507285 5.067740 6.053114 1.217691 19 O 2.507286 3.507006 6.052001 5.064642 3.405671 20 H 3.470270 2.994631 4.206733 4.826919 2.405534 21 H 2.995837 3.470466 4.827167 4.206796 3.309627 22 H 1.090361 2.218198 3.820089 2.791008 3.379580 23 H 2.218196 1.090359 2.792717 3.822132 2.267935 16 17 18 19 20 16 C 0.000000 17 O 1.410615 0.000000 18 O 3.405670 2.241552 0.000000 19 O 1.217690 2.241554 4.447012 0.000000 20 H 3.310505 2.686379 2.626116 4.124163 0.000000 21 H 2.406135 2.685480 4.122736 2.626953 2.272122 22 H 2.267937 3.383513 4.566774 2.929536 4.327045 23 H 3.379583 3.383514 2.929537 4.566776 3.527905 21 22 23 21 H 0.000000 22 H 3.529898 0.000000 23 H 4.327189 2.759886 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): 1.1594246 0.8098663 0.6432837 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 462.8877753110 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_3.chk" B after Tr= 0.000278 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000003 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) = -0.813495438179E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.74D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=2.36D-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 0.002174285 -0.000014420 0.001456436 2 1 -0.000043192 -0.000006586 0.000221805 3 6 0.002181163 0.000015922 0.001459401 4 1 -0.000041470 0.000006218 0.000221816 5 6 0.004162214 -0.000252926 0.002584952 6 1 0.000615102 0.000003800 0.000387867 7 6 0.004162140 0.000255852 0.002584821 8 1 0.000614720 -0.000003393 0.000387811 9 6 0.000355619 0.000062586 0.000295776 10 6 0.000357141 -0.000060297 0.000297140 11 6 -0.003974035 0.000030053 -0.003276780 12 6 -0.003974834 -0.000034459 -0.003277649 13 1 -0.000055585 -0.000006033 -0.000030239 14 1 -0.000055092 0.000006150 -0.000029929 15 6 -0.001920724 0.000000346 -0.001252835 16 6 -0.001920899 -0.000002372 -0.001252964 17 8 -0.000794173 -0.000000288 0.000019875 18 8 -0.000762661 -0.000039705 0.000000654 19 8 -0.000763672 0.000039339 0.000000550 20 1 0.000166218 -0.000030144 -0.000127918 21 1 0.000165453 0.000030726 -0.000129100 22 1 -0.000323709 0.000005194 -0.000270581 23 1 -0.000324009 -0.000005562 -0.000270909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162214 RMS 0.001369014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004935985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.50999 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092397 -0.759800 1.494267 2 1 0 1.655303 -1.122373 2.400253 3 6 0 1.092450 0.762171 1.493337 4 1 0 1.655116 1.125800 2.399050 5 6 0 1.706859 -1.405962 0.309216 6 1 0 1.633059 -2.505047 0.281887 7 6 0 1.707299 1.406838 0.307673 8 1 0 1.633937 2.505921 0.279178 9 6 0 2.366106 0.723531 -0.644702 10 6 0 2.365818 -0.723905 -0.643951 11 6 0 -0.462463 -0.675793 -1.311325 12 6 0 -0.463099 0.675902 -1.311293 13 1 0 2.882500 1.232197 -1.472300 14 1 0 2.881922 -1.233637 -1.471076 15 6 0 -1.448970 1.136906 -0.285854 16 6 0 -1.447817 -1.137778 -0.285826 17 8 0 -2.025824 -0.000722 0.316496 18 8 0 -1.828244 2.222825 0.113638 19 8 0 -1.825920 -2.224073 0.113752 20 1 0 0.037478 1.136459 1.614548 21 1 0 0.037418 -1.133849 1.616204 22 1 0 0.116757 -1.379341 -1.910033 23 1 0 0.115513 1.380022 -1.909914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126558 0.000000 3 C 1.521971 2.165827 0.000000 4 H 2.165819 2.248173 1.126559 0.000000 5 C 1.483049 2.110810 2.545672 3.283276 0.000000 6 H 2.192730 2.529774 3.526270 4.203083 1.101899 7 C 2.545669 3.283063 1.483049 2.110820 2.812801 8 H 3.526278 4.202848 2.192728 2.529632 3.912678 9 C 2.897894 3.631026 2.488956 3.151468 2.424728 10 C 2.488949 3.151315 2.897911 3.631302 1.344603 11 C 3.208737 4.296531 3.514488 4.636460 2.804507 12 C 3.514538 4.636486 3.208290 4.296032 3.415981 13 H 3.996629 4.695390 3.495742 4.062652 3.393496 14 H 3.495738 4.062532 3.996649 4.695728 2.140072 15 C 3.636601 4.685726 3.124862 4.104167 4.096284 16 C 3.124785 4.104219 3.637057 4.686207 3.221487 17 O 3.418573 4.376168 3.419151 4.376688 3.988443 18 O 4.396855 5.343600 3.545072 4.308175 5.069842 19 O 3.544925 4.308219 4.397476 5.344328 3.631534 20 H 2.173274 2.887389 1.125944 1.797863 3.309779 21 H 1.125949 1.797892 2.173264 2.887179 2.137591 22 H 3.595131 4.583855 4.137751 5.216366 2.730238 23 H 4.137824 5.216366 3.594198 4.582813 3.901106 6 7 8 9 10 6 H 0.000000 7 C 3.912674 0.000000 8 H 5.010968 1.101897 0.000000 9 C 3.437970 1.344601 2.136946 0.000000 10 C 2.136955 2.424727 3.437963 1.447437 0.000000 11 C 3.205575 3.415607 4.128910 3.225414 2.906351 12 C 4.129230 2.804630 3.205641 2.907063 3.226078 13 H 4.313383 2.140071 2.499792 1.100147 2.186198 14 H 2.499805 3.393493 4.313368 2.186199 1.100148 15 C 4.804691 3.222914 3.420202 3.854148 4.259515 16 C 3.418116 4.096592 4.805515 4.259022 3.852708 17 O 4.433990 3.989675 4.436046 4.553843 4.553238 18 O 5.861886 3.633669 3.477678 4.518355 5.181440 19 O 3.474443 5.069986 5.862663 5.180415 4.516115 20 H 4.193141 2.137600 2.491450 3.270662 3.739378 21 H 2.491316 3.309961 4.193380 3.739564 3.270749 22 H 2.893251 3.900107 4.710599 3.329070 2.662863 23 H 4.711762 2.729870 2.892297 2.664003 3.330623 11 12 13 14 15 11 C 0.000000 12 C 1.351695 0.000000 13 H 3.854234 3.395354 0.000000 14 H 3.394351 3.855002 2.465834 0.000000 15 C 2.304488 1.495324 4.492035 5.077485 0.000000 16 C 1.495326 2.304492 5.077022 4.490061 2.274684 17 O 2.355763 2.355764 5.367637 5.366700 1.410596 18 O 3.506831 2.507393 5.068299 6.053438 1.217646 19 O 2.507395 3.506834 6.052321 5.065217 3.405576 20 H 3.477777 3.003871 4.199042 4.819678 2.412687 21 H 3.005017 3.477924 4.819909 4.199102 3.314137 22 H 1.090379 2.217825 3.828979 2.803578 3.379491 23 H 2.217823 1.090378 2.805277 3.831033 2.268101 16 17 18 19 20 16 C 0.000000 17 O 1.410596 0.000000 18 O 3.405576 2.241506 0.000000 19 O 1.217646 2.241508 4.446898 0.000000 20 H 3.315068 2.689858 2.629418 4.125266 0.000000 21 H 2.413226 2.688901 4.123792 2.630206 2.270309 22 H 2.268103 3.383589 4.566604 2.929722 4.331075 23 H 3.379493 3.383589 2.929721 4.566605 3.533730 21 22 23 21 H 0.000000 22 H 3.535663 0.000000 23 H 4.331184 2.759363 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): 1.1562297 0.8043427 0.6406853 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 462.3240117033 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_3.chk" B after Tr= 0.000281 0.000000 0.000160 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) = -0.822410864502E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.22D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.70D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.34D-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 0.002122624 -0.000012862 0.001390763 2 1 -0.000016699 -0.000006657 0.000199680 3 6 0.002128196 0.000014408 0.001393225 4 1 -0.000015283 0.000006396 0.000199702 5 6 0.003793068 -0.000192926 0.002335505 6 1 0.000550734 0.000010238 0.000343767 7 6 0.003792924 0.000195578 0.002335333 8 1 0.000550414 -0.000009870 0.000343714 9 6 0.000418192 0.000053290 0.000342276 10 6 0.000419555 -0.000051257 0.000343432 11 6 -0.003709740 0.000022067 -0.003010625 12 6 -0.003710611 -0.000026121 -0.003011572 13 1 -0.000043311 -0.000005290 -0.000020545 14 1 -0.000042884 0.000005397 -0.000020287 15 6 -0.001779470 0.000000727 -0.001141798 16 6 -0.001779620 -0.000002547 -0.001141876 17 8 -0.000799227 -0.000000278 -0.000045907 18 8 -0.000781932 -0.000045472 -0.000047272 19 8 -0.000783187 0.000045051 -0.000047730 20 1 0.000166201 -0.000027011 -0.000100742 21 1 0.000165595 0.000027497 -0.000101732 22 1 -0.000322609 0.000004178 -0.000268486 23 1 -0.000322932 -0.000004537 -0.000268826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793068 RMS 0.001268902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004813818 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.77531 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100276 -0.759784 1.499331 2 1 0 1.655616 -1.122944 2.409537 3 6 0 1.100347 0.762161 1.498410 4 1 0 1.655481 1.126359 2.408327 5 6 0 1.720413 -1.406584 0.317682 6 1 0 1.656163 -2.506405 0.296399 7 6 0 1.720852 1.407470 0.316138 8 1 0 1.657028 2.507291 0.293686 9 6 0 2.367883 0.723640 -0.643473 10 6 0 2.367600 -0.724007 -0.642718 11 6 0 -0.475943 -0.675644 -1.322276 12 6 0 -0.476583 0.675738 -1.322248 13 1 0 2.881005 1.232037 -1.473271 14 1 0 2.880443 -1.233472 -1.472034 15 6 0 -1.455400 1.136874 -0.289951 16 6 0 -1.454246 -1.137753 -0.289923 17 8 0 -2.028101 -0.000723 0.316348 18 8 0 -1.830484 2.222748 0.113471 19 8 0 -1.828164 -2.223997 0.113584 20 1 0 0.043856 1.135591 1.610628 21 1 0 0.043765 -1.132963 1.612246 22 1 0 0.102687 -1.379102 -1.921689 23 1 0 0.101428 1.379767 -1.921585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126394 0.000000 3 C 1.521946 2.166125 0.000000 4 H 2.166117 2.249303 1.126394 0.000000 5 C 1.482975 2.111992 2.545989 3.284938 0.000000 6 H 2.192428 2.525731 3.526654 4.202049 1.101902 7 C 2.545987 3.284747 1.482975 2.112002 2.814054 8 H 3.526660 4.201837 2.192426 2.525606 3.914462 9 C 2.898100 3.638415 2.489135 3.159617 2.425054 10 C 2.489129 3.159483 2.898112 3.638660 1.344295 11 C 3.233112 4.320885 3.536700 4.659140 2.836849 12 C 3.536738 4.659157 3.232691 4.320410 3.442706 13 H 3.996837 4.703585 3.496056 4.071840 3.393642 14 H 3.496053 4.071734 3.996853 4.703886 2.139795 15 C 3.651071 4.698130 3.141733 4.118057 4.113901 16 C 3.141636 4.118076 3.651542 4.698634 3.243442 17 O 3.429630 4.382988 3.430226 4.383545 4.003474 18 O 4.405163 5.349623 3.555438 4.315135 5.081596 19 O 3.555274 4.315141 4.405799 5.350375 3.647221 20 H 2.172754 2.887387 1.126152 1.798262 3.308355 21 H 1.126156 1.798287 2.172745 2.887197 2.135863 22 H 3.616921 4.608332 4.156611 5.238086 2.762711 23 H 4.156686 5.238099 3.616026 4.607324 3.924179 6 7 8 9 10 6 H 0.000000 7 C 3.914459 0.000000 8 H 5.013697 1.101900 0.000000 9 C 3.438473 1.344294 2.136584 0.000000 10 C 2.136592 2.425053 3.438467 1.447647 0.000000 11 C 3.243096 3.442335 4.158362 3.241313 2.924017 12 C 4.158685 2.836981 3.243166 2.924724 3.241979 13 H 4.313690 2.139793 2.499305 1.100149 2.186210 14 H 2.499315 3.393639 4.313678 2.186211 1.100149 15 C 4.826915 3.244864 3.450490 3.861765 4.266457 16 C 3.448424 4.114209 4.827730 4.265964 3.860332 17 O 4.455630 4.004704 4.457670 4.557480 4.556878 18 O 5.878355 3.649348 3.503739 4.521789 5.184506 19 O 3.500530 5.081741 5.879123 5.183484 4.519557 20 H 4.194147 2.135870 2.493637 3.263706 3.733023 21 H 2.493516 3.308521 4.194361 3.733197 3.263789 22 H 2.933260 3.923176 4.735812 3.344618 2.682303 23 H 4.736981 2.762374 2.932342 2.683447 3.346177 11 12 13 14 15 11 C 0.000000 12 C 1.351382 0.000000 13 H 3.864084 3.406709 0.000000 14 H 3.405719 3.864860 2.465510 0.000000 15 C 2.304399 1.495449 4.495965 5.080885 0.000000 16 C 1.495451 2.304402 5.080415 4.494005 2.274627 17 O 2.355802 2.355802 5.368589 5.367661 1.410571 18 O 3.506684 2.507504 5.069259 6.054099 1.217604 19 O 2.507507 3.506686 6.052979 5.066192 3.405473 20 H 3.486071 3.013981 4.191557 4.812639 2.420737 21 H 3.015072 3.486175 4.812855 4.191614 3.319339 22 H 1.090395 2.217487 3.839033 2.817681 3.379399 23 H 2.217486 1.090393 2.819371 3.841098 2.268246 16 17 18 19 20 16 C 0.000000 17 O 1.410571 0.000000 18 O 3.405473 2.241435 0.000000 19 O 1.217603 2.241436 4.446745 0.000000 20 H 3.320316 2.694323 2.633731 4.127037 0.000000 21 H 2.421221 2.693316 4.125522 2.634476 2.268555 22 H 2.268249 3.383637 4.566438 2.929910 4.336405 23 H 3.379401 3.383635 2.929907 4.566437 3.541111 21 22 23 21 H 0.000000 22 H 3.542987 0.000000 23 H 4.336485 2.758869 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): 1.1531204 0.7987452 0.6380154 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 461.7547484311 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_3.chk" B after Tr= 0.000283 0.000000 0.000148 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) = -0.830669024701E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.31D-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 0.002055843 -0.000011268 0.001321403 2 1 0.000005090 -0.000006594 0.000179941 3 6 0.002060297 0.000012813 0.001323415 4 1 0.000006238 0.000006422 0.000179966 5 6 0.003454611 -0.000144741 0.002108719 6 1 0.000491828 0.000014202 0.000303780 7 6 0.003454412 0.000147146 0.002108524 8 1 0.000491561 -0.000013871 0.000303732 9 6 0.000482241 0.000045123 0.000384279 10 6 0.000483429 -0.000043299 0.000385244 11 6 -0.003474208 0.000015715 -0.002776604 12 6 -0.003475148 -0.000019451 -0.002777620 13 1 -0.000030976 -0.000004645 -0.000011575 14 1 -0.000030616 0.000004744 -0.000011366 15 6 -0.001651839 0.000000502 -0.001042948 16 6 -0.001651944 -0.000002132 -0.001042968 17 8 -0.000784259 -0.000000263 -0.000082468 18 8 -0.000786290 -0.000047704 -0.000084965 19 8 -0.000787748 0.000047251 -0.000085702 20 1 0.000163922 -0.000024075 -0.000077202 21 1 0.000163448 0.000024476 -0.000078021 22 1 -0.000319777 0.000003396 -0.000263611 23 1 -0.000320116 -0.000003748 -0.000263952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475148 RMS 0.001178116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000107 at pt 69 Maximum DWI gradient std dev = 0.004630719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.04064 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050419 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03265 -5.04064 2 -0.03182 -4.77531 3 -0.03093 -4.50999 4 -0.02997 -4.24466 5 -0.02892 -3.97934 6 -0.02778 -3.71401 7 -0.02654 -3.44869 8 -0.02518 -3.18337 9 -0.02368 -2.91804 10 -0.02204 -2.65272 11 -0.02021 -2.38739 12 -0.01820 -2.12208 13 -0.01599 -1.85678 14 -0.01357 -1.59151 15 -0.01094 -1.32625 16 -0.00817 -1.06102 17 -0.00537 -0.79579 18 -0.00277 -0.53055 19 -0.00079 -0.26532 20 0.00000 0.00000 21 -0.00093 0.26536 22 -0.00377 0.53065 23 -0.00828 0.79594 24 -0.01409 1.06124 25 -0.02087 1.32654 26 -0.02839 1.59184 27 -0.03650 1.85716 28 -0.04506 2.12248 29 -0.05394 2.38781 30 -0.06298 2.65314 31 -0.07195 2.91847 32 -0.08059 3.18380 33 -0.08857 3.44911 34 -0.09550 3.71437 35 -0.10100 3.97946 36 -0.10480 4.24382 37 -0.10698 4.50558 38 -0.10811 4.76552 39 -0.10874 5.02744 -------------------------------------------------------------------------- Total number of points: 38 Total number of gradient calculations: 39 Total number of Hessian calculations: 39 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 1.100276 -0.759784 1.499331 2 1 0 1.655616 -1.122944 2.409537 3 6 0 1.100347 0.762161 1.498410 4 1 0 1.655481 1.126359 2.408327 5 6 0 1.720413 -1.406584 0.317682 6 1 0 1.656163 -2.506405 0.296399 7 6 0 1.720852 1.407470 0.316138 8 1 0 1.657028 2.507291 0.293686 9 6 0 2.367883 0.723640 -0.643473 10 6 0 2.367600 -0.724007 -0.642718 11 6 0 -0.475943 -0.675644 -1.322276 12 6 0 -0.476583 0.675738 -1.322248 13 1 0 2.881005 1.232037 -1.473271 14 1 0 2.880443 -1.233472 -1.472034 15 6 0 -1.455400 1.136874 -0.289951 16 6 0 -1.454246 -1.137753 -0.289923 17 8 0 -2.028101 -0.000723 0.316348 18 8 0 -1.830484 2.222748 0.113471 19 8 0 -1.828164 -2.223997 0.113584 20 1 0 0.043856 1.135591 1.610628 21 1 0 0.043765 -1.132963 1.612246 22 1 0 0.102687 -1.379102 -1.921689 23 1 0 0.101428 1.379767 -1.921585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126394 0.000000 3 C 1.521946 2.166125 0.000000 4 H 2.166117 2.249303 1.126394 0.000000 5 C 1.482975 2.111992 2.545989 3.284938 0.000000 6 H 2.192428 2.525731 3.526654 4.202049 1.101902 7 C 2.545987 3.284747 1.482975 2.112002 2.814054 8 H 3.526660 4.201837 2.192426 2.525606 3.914462 9 C 2.898100 3.638415 2.489135 3.159617 2.425054 10 C 2.489129 3.159483 2.898112 3.638660 1.344295 11 C 3.233112 4.320885 3.536700 4.659140 2.836849 12 C 3.536738 4.659157 3.232691 4.320410 3.442706 13 H 3.996837 4.703585 3.496056 4.071840 3.393642 14 H 3.496053 4.071734 3.996853 4.703886 2.139795 15 C 3.651071 4.698130 3.141733 4.118057 4.113901 16 C 3.141636 4.118076 3.651542 4.698634 3.243442 17 O 3.429630 4.382988 3.430226 4.383545 4.003474 18 O 4.405163 5.349623 3.555438 4.315135 5.081596 19 O 3.555274 4.315141 4.405799 5.350375 3.647221 20 H 2.172754 2.887387 1.126152 1.798262 3.308355 21 H 1.126156 1.798287 2.172745 2.887197 2.135863 22 H 3.616921 4.608332 4.156611 5.238086 2.762711 23 H 4.156686 5.238099 3.616026 4.607324 3.924179 6 7 8 9 10 6 H 0.000000 7 C 3.914459 0.000000 8 H 5.013697 1.101900 0.000000 9 C 3.438473 1.344294 2.136584 0.000000 10 C 2.136592 2.425053 3.438467 1.447647 0.000000 11 C 3.243096 3.442335 4.158362 3.241313 2.924017 12 C 4.158685 2.836981 3.243166 2.924724 3.241979 13 H 4.313690 2.139793 2.499305 1.100149 2.186210 14 H 2.499315 3.393639 4.313678 2.186211 1.100149 15 C 4.826915 3.244864 3.450490 3.861765 4.266457 16 C 3.448424 4.114209 4.827730 4.265964 3.860332 17 O 4.455630 4.004704 4.457670 4.557480 4.556878 18 O 5.878355 3.649348 3.503739 4.521789 5.184506 19 O 3.500530 5.081741 5.879123 5.183484 4.519557 20 H 4.194147 2.135870 2.493637 3.263706 3.733023 21 H 2.493516 3.308521 4.194361 3.733197 3.263789 22 H 2.933260 3.923176 4.735812 3.344618 2.682303 23 H 4.736981 2.762374 2.932342 2.683447 3.346177 11 12 13 14 15 11 C 0.000000 12 C 1.351382 0.000000 13 H 3.864084 3.406709 0.000000 14 H 3.405719 3.864860 2.465510 0.000000 15 C 2.304399 1.495449 4.495965 5.080885 0.000000 16 C 1.495451 2.304402 5.080415 4.494005 2.274627 17 O 2.355802 2.355802 5.368589 5.367661 1.410571 18 O 3.506684 2.507504 5.069259 6.054099 1.217604 19 O 2.507507 3.506686 6.052979 5.066192 3.405473 20 H 3.486071 3.013981 4.191557 4.812639 2.420737 21 H 3.015072 3.486175 4.812855 4.191614 3.319339 22 H 1.090395 2.217487 3.839033 2.817681 3.379399 23 H 2.217486 1.090393 2.819371 3.841098 2.268246 16 17 18 19 20 16 C 0.000000 17 O 1.410571 0.000000 18 O 3.405473 2.241435 0.000000 19 O 1.217603 2.241436 4.446745 0.000000 20 H 3.320316 2.694323 2.633731 4.127037 0.000000 21 H 2.421221 2.693316 4.125522 2.634476 2.268555 22 H 2.268249 3.383637 4.566438 2.929910 4.336405 23 H 3.379401 3.383635 2.929907 4.566437 3.541111 21 22 23 21 H 0.000000 22 H 3.542987 0.000000 23 H 4.336485 2.758869 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): 1.1531204 0.7987452 0.6380154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55939 -1.45890 -1.43639 -1.38755 -1.26957 Alpha occ. eigenvalues -- -1.17713 -1.17456 -0.98366 -0.89497 -0.84772 Alpha occ. eigenvalues -- -0.84318 -0.83362 -0.68935 -0.66220 -0.65109 Alpha occ. eigenvalues -- -0.64777 -0.62389 -0.60647 -0.58061 -0.56836 Alpha occ. eigenvalues -- -0.56256 -0.56232 -0.56119 -0.52888 -0.50538 Alpha occ. eigenvalues -- -0.47264 -0.46707 -0.45196 -0.44614 -0.44578 Alpha occ. eigenvalues -- -0.43805 -0.43444 -0.41271 -0.33716 Alpha virt. eigenvalues -- -0.05064 -0.00224 0.04023 0.04229 0.05100 Alpha virt. eigenvalues -- 0.06287 0.07184 0.08874 0.12617 0.12645 Alpha virt. eigenvalues -- 0.12985 0.13345 0.13550 0.14047 0.14285 Alpha virt. eigenvalues -- 0.14673 0.14750 0.15973 0.16501 0.16790 Alpha virt. eigenvalues -- 0.17376 0.17813 0.18235 0.19670 0.19675 Alpha virt. eigenvalues -- 0.20791 0.21308 0.21573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142278 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.900100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142262 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.900106 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868557 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 4.154100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868583 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152643 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.152653 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149998 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150045 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 0.869734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869734 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.682716 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.682713 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.260193 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.236822 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 6.236820 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.904392 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.904365 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.808545 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.808548 Mulliken charges: 1 1 C -0.142278 2 H 0.099900 3 C -0.142262 4 H 0.099894 5 C -0.154093 6 H 0.131443 7 C -0.154100 8 H 0.131417 9 C -0.152643 10 C -0.152653 11 C -0.149998 12 C -0.150045 13 H 0.130266 14 H 0.130266 15 C 0.317284 16 C 0.317287 17 O -0.260193 18 O -0.236822 19 O -0.236820 20 H 0.095608 21 H 0.095635 22 H 0.191455 23 H 0.191452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053256 3 C 0.053240 5 C -0.022650 7 C -0.022683 9 C -0.022377 10 C -0.022387 11 C 0.041458 12 C 0.041407 15 C 0.317284 16 C 0.317287 17 O -0.260193 18 O -0.236822 19 O -0.236820 APT charges: 1 1 C -0.142278 2 H 0.099900 3 C -0.142262 4 H 0.099894 5 C -0.154093 6 H 0.131443 7 C -0.154100 8 H 0.131417 9 C -0.152643 10 C -0.152653 11 C -0.149998 12 C -0.150045 13 H 0.130266 14 H 0.130266 15 C 0.317284 16 C 0.317287 17 O -0.260193 18 O -0.236822 19 O -0.236820 20 H 0.095608 21 H 0.095635 22 H 0.191455 23 H 0.191452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053256 3 C 0.053240 5 C -0.022650 7 C -0.022683 9 C -0.022377 10 C -0.022387 11 C 0.041458 12 C 0.041407 15 C 0.317284 16 C 0.317287 17 O -0.260193 18 O -0.236822 19 O -0.236820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2961 Y= 0.0016 Z= -2.6101 Tot= 4.2044 N-N= 4.617547484311D+02 E-N=-8.256394772921D+02 KE=-4.699080473955D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.034 -0.035 114.383 -25.170 -0.006 57.557 This type of calculation cannot be archived. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:52:49 2015.