Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7000. 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=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition Sta tes\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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; ------------------------ IRC_Exo_SemiAM1 SA4213TS ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29308 0.70608 -1.09886 C -1.36505 1.35704 0.13705 C -1.37617 -1.35382 0.1313 C 0.29121 -0.70402 -1.10083 H -0.06317 1.34927 -1.9071 H -0.069 -1.34475 -1.9091 C -2.30412 0.70536 -0.66172 H -2.911 1.2657 -1.38738 C -2.30911 -0.69137 -0.66536 H -2.91919 -1.24355 -1.39459 H -1.22019 -2.4397 0.02449 H -1.20329 2.44278 0.03677 C -0.96911 -0.76393 1.43718 H -1.69792 -1.13183 2.21298 H 0.03976 -1.15419 1.74266 C -0.96277 0.75837 1.44077 H 0.04961 1.13861 1.74729 H -1.68765 1.12986 2.21813 C 1.42736 1.13801 -0.2374 C 1.42279 -1.14163 -0.23929 O 2.07712 -0.00339 0.27423 O 1.89058 2.21595 0.09893 O 1.88147 -2.22165 0.09669 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 = 100 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 0.293078 0.706075 -1.098864 2 6 0 -1.365050 1.357036 0.137050 3 6 0 -1.376167 -1.353815 0.131302 4 6 0 0.291213 -0.704023 -1.100827 5 1 0 -0.063172 1.349265 -1.907103 6 1 0 -0.069003 -1.344748 -1.909096 7 6 0 -2.304119 0.705362 -0.661722 8 1 0 -2.910999 1.265703 -1.387380 9 6 0 -2.309111 -0.691369 -0.665361 10 1 0 -2.919189 -1.243550 -1.394586 11 1 0 -1.220191 -2.439704 0.024493 12 1 0 -1.203294 2.442780 0.036773 13 6 0 -0.969108 -0.763930 1.437183 14 1 0 -1.697919 -1.131832 2.212979 15 1 0 0.039764 -1.154192 1.742656 16 6 0 -0.962770 0.758368 1.440774 17 1 0 0.049605 1.138608 1.747291 18 1 0 -1.687645 1.129862 2.218126 19 6 0 1.427359 1.138008 -0.237404 20 6 0 1.422791 -1.141625 -0.239286 21 8 0 2.077116 -0.003390 0.274228 22 8 0 1.890584 2.215950 0.098933 23 8 0 1.881468 -2.221647 0.096685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168092 0.000000 3 C 2.922813 2.710880 0.000000 4 C 1.410101 2.919505 2.172678 0.000000 5 H 1.092638 2.423532 3.631211 2.234203 0.000000 6 H 2.234604 3.628510 2.423218 1.092512 2.694020 7 C 2.633729 1.394477 2.393782 2.985788 2.643374 8 H 3.265354 2.173059 3.394699 3.770424 2.896069 9 C 2.985324 2.393967 1.394235 2.636565 3.278773 10 H 3.769237 3.394747 2.172880 3.268649 3.891298 11 H 3.667130 3.801169 1.102221 2.561889 4.407498 12 H 2.558309 1.102298 3.801704 3.664704 2.504857 13 C 3.191483 2.519050 1.489626 2.834342 4.058394 14 H 4.279051 3.258028 2.118060 3.888570 5.079696 15 H 3.405730 3.295108 2.154338 2.889857 4.427034 16 C 2.833664 1.489943 2.519312 3.189169 3.516634 17 H 2.889111 2.154492 3.294908 3.400800 3.662198 18 H 3.886551 2.118148 3.258912 4.277203 4.438982 19 C 1.488379 2.825905 3.768937 2.330108 2.248156 20 C 2.330047 3.762578 2.831347 1.488025 3.345778 21 O 2.360405 3.703793 3.710693 2.360320 3.341962 22 O 2.503291 3.367245 4.839001 3.538878 2.931294 23 O 3.538909 4.832027 3.371426 2.503224 4.533013 6 7 8 9 10 6 H 0.000000 7 C 3.279426 0.000000 8 H 3.894045 1.099484 0.000000 9 C 2.644213 1.396745 2.171108 0.000000 10 H 2.898020 2.171096 2.509277 1.099485 0.000000 11 H 2.502584 3.396650 4.310714 2.172170 2.516180 12 H 4.406630 2.172172 2.515945 3.396868 4.310698 13 C 3.513563 2.889027 3.983529 2.494306 3.471565 14 H 4.437364 3.465064 4.492474 2.975299 3.810316 15 H 3.658338 3.838328 4.935587 3.395580 4.313430 16 C 4.055064 2.494497 3.471518 2.889667 3.984284 17 H 4.421571 3.395742 4.313640 3.838391 4.935565 18 H 5.077170 2.975528 3.809819 3.466641 4.494605 19 C 3.346301 3.780365 4.490000 4.182221 5.089535 20 C 2.248327 4.180870 5.088721 3.783036 4.494207 21 O 3.342450 4.535808 5.408588 4.538186 5.411654 22 O 4.533292 4.522832 5.115398 5.164696 6.110045 23 O 2.931970 5.163497 6.109975 4.525861 5.121218 11 12 13 14 15 11 H 0.000000 12 H 4.882529 0.000000 13 C 2.206117 3.506990 0.000000 14 H 2.593882 4.214069 1.126222 0.000000 15 H 2.488395 4.170544 1.124029 1.800346 0.000000 16 C 3.507104 2.205972 1.522315 2.170161 2.180388 17 H 4.169500 2.489275 2.180274 2.902689 2.292826 18 H 4.215725 2.591650 2.170856 2.261723 2.902915 19 C 4.458490 2.949227 3.487788 4.574266 3.331702 20 C 2.956339 4.452021 2.945230 3.968946 2.416819 21 O 4.107338 4.098929 3.348188 4.391244 2.762504 22 O 5.599784 3.102805 4.341479 5.343612 4.181533 23 O 3.110153 5.592515 3.470974 4.298652 2.690828 16 17 18 19 20 16 C 0.000000 17 H 1.124028 0.000000 18 H 1.125934 1.799944 0.000000 19 C 2.945017 2.416034 3.966478 0.000000 20 C 3.481878 3.321384 4.568735 2.279638 0.000000 21 O 3.343952 2.754065 4.385935 1.409518 1.409758 22 O 3.473717 2.695729 4.298173 1.220516 3.406836 23 O 4.333215 4.167917 5.335887 3.406628 1.220536 21 22 23 21 O 0.000000 22 O 2.234053 0.000000 23 O 2.233935 4.437607 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): 1.2200415 0.8808389 0.6754050 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 470.5565270470 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) = -0.504187947604E-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.54D-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=5.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=7.67D-08 Max=1.13D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.51D-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 -- -1.55555 -1.45664 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19009 -1.18109 -0.97164 -0.89239 -0.86945 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58327 -0.57024 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45540 -0.45529 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15450 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15895 0.16386 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206250 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829263 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859936 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149427 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859907 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861927 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151538 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892447 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151421 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897088 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677401 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677180 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264530 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263295 Mulliken charges: 1 1 C -0.204103 2 C -0.081202 3 C -0.080299 4 C -0.206250 5 H 0.170520 6 H 0.170737 7 C -0.148500 8 H 0.140064 9 C -0.149427 10 H 0.140093 11 H 0.138115 12 H 0.138073 13 C -0.151538 14 H 0.102878 15 H 0.107553 16 C -0.151421 17 H 0.107416 18 H 0.102912 19 C 0.322599 20 C 0.322820 21 O -0.264530 22 O -0.263216 23 O -0.263295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033583 2 C 0.056871 3 C 0.057817 4 C -0.035513 7 C -0.008436 9 C -0.009333 13 C 0.058893 16 C 0.058907 19 C 0.322599 20 C 0.322820 21 O -0.264530 22 O -0.263216 23 O -0.263295 APT charges: 1 1 C -0.204103 2 C -0.081202 3 C -0.080299 4 C -0.206250 5 H 0.170520 6 H 0.170737 7 C -0.148500 8 H 0.140064 9 C -0.149427 10 H 0.140093 11 H 0.138115 12 H 0.138073 13 C -0.151538 14 H 0.102878 15 H 0.107553 16 C -0.151421 17 H 0.107416 18 H 0.102912 19 C 0.322599 20 C 0.322820 21 O -0.264530 22 O -0.263216 23 O -0.263295 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033583 2 C 0.056871 3 C 0.057817 4 C -0.035513 7 C -0.008436 9 C -0.009333 13 C 0.058893 16 C 0.058907 19 C 0.322599 20 C 0.322820 21 O -0.264530 22 O -0.263216 23 O -0.263295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0115 Z= -1.7782 Tot= 5.5638 N-N= 4.705565270470D+02 E-N=-8.432647183900D+02 KE=-4.715038912333D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.610 0.008 117.870 8.109 0.029 51.674 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 0.000122677 -0.000022035 -0.000044044 2 6 -0.000109455 0.000093174 0.000120309 3 6 0.000121646 0.000032017 -0.000055438 4 6 -0.000134035 -0.000021420 0.000080697 5 1 -0.000030223 0.000004428 0.000019764 6 1 0.000039971 0.000008911 -0.000030141 7 6 -0.000009620 -0.000005893 -0.000018573 8 1 0.000014073 0.000007155 -0.000009893 9 6 -0.000019876 -0.000003864 0.000007260 10 1 -0.000005040 -0.000004499 0.000004782 11 1 -0.000015214 -0.000002615 0.000019209 12 1 0.000015266 -0.000006083 -0.000014065 13 6 -0.000047502 0.000146868 0.000157985 14 1 0.000006838 -0.000008816 -0.000020357 15 1 0.000005300 0.000051048 -0.000016105 16 6 0.000139190 -0.000145740 -0.000242615 17 1 0.000020145 -0.000051620 -0.000009819 18 1 -0.000112532 -0.000040614 0.000069571 19 6 -0.000022617 -0.000028968 -0.000046398 20 6 0.000016672 0.000010401 -0.000009922 21 8 -0.000004151 -0.000017078 0.000001148 22 8 0.000006884 0.000012176 0.000034042 23 8 0.000001604 -0.000006933 0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242615 RMS 0.000063986 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 0.241235 0.699502 -1.103409 2 6 0 -1.446787 1.361079 0.153050 3 6 0 -1.457843 -1.357630 0.147188 4 6 0 0.239326 -0.697368 -1.105260 5 1 0 -0.142968 1.355483 -1.888316 6 1 0 -0.148864 -1.350813 -1.890181 7 6 0 -2.366233 0.710323 -0.651550 8 1 0 -2.966357 1.262973 -1.388973 9 6 0 -2.371267 -0.696218 -0.655219 10 1 0 -2.974515 -1.240696 -1.396163 11 1 0 -1.287062 -2.440628 0.034837 12 1 0 -1.270048 2.443830 0.047067 13 6 0 -1.033796 -0.763798 1.444678 14 1 0 -1.759365 -1.130427 2.224880 15 1 0 -0.024270 -1.154766 1.746171 16 6 0 -1.027464 0.758364 1.448288 17 1 0 -0.014425 1.139335 1.750801 18 1 0 -1.749080 1.128523 2.230078 19 6 0 1.363370 1.138088 -0.229239 20 6 0 1.358818 -1.141572 -0.231102 21 8 0 2.012808 -0.003324 0.283304 22 8 0 1.825337 2.216227 0.106713 23 8 0 1.816227 -2.221791 0.104464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.205854 0.000000 3 C 2.946634 2.718737 0.000000 4 C 1.396872 2.943386 2.210193 0.000000 5 H 1.092704 2.422220 3.637741 2.230140 0.000000 6 H 2.230466 3.635073 2.421642 1.092605 2.706303 7 C 2.646352 1.384285 2.395742 2.996061 2.624639 8 H 3.269203 2.167153 3.391602 3.768266 2.868697 9 C 2.995675 2.395920 1.384076 2.649100 3.270370 10 H 3.767110 3.391643 2.167002 3.272400 3.872986 11 H 3.673106 3.806896 1.102122 2.582370 4.406578 12 H 2.578808 1.102188 3.807412 3.670584 2.490083 13 C 3.203076 2.520707 1.488600 2.850865 4.048922 14 H 4.292848 3.255424 2.111715 3.907958 5.070588 15 H 3.410119 3.300161 2.157089 2.899888 4.418703 16 C 2.850301 1.488871 2.521015 3.200705 3.503114 17 H 2.899195 2.157230 3.299979 3.405135 3.647796 18 H 3.906091 2.111755 3.256410 4.290933 4.426316 19 C 1.488529 2.844794 3.785439 2.323744 2.251411 20 C 2.323675 3.779187 2.850152 1.488198 3.352164 21 O 2.356991 3.721204 3.728014 2.356914 3.348083 22 O 2.504841 3.382340 4.853181 3.531762 2.931765 23 O 3.531785 4.846295 3.386463 2.504778 4.539439 6 7 8 9 10 6 H 0.000000 7 C 3.270965 0.000000 8 H 3.875739 1.099711 0.000000 9 C 2.625395 1.406555 2.175076 0.000000 10 H 2.870625 2.175069 2.503692 1.099710 0.000000 11 H 2.487748 3.400621 4.308587 2.166713 2.516962 12 H 4.405599 2.166734 2.516763 3.400851 4.308578 13 C 3.499854 2.888354 3.983989 2.490575 3.473355 14 H 4.424479 3.468501 4.499458 2.976228 3.821086 15 H 3.643764 3.835676 4.932592 3.389002 4.311101 16 C 4.045484 2.490769 3.473325 2.889007 3.984739 17 H 4.413124 3.389151 4.311307 3.835739 4.932551 18 H 5.067972 2.976500 3.820650 3.470121 4.501612 19 C 3.352642 3.777733 4.484095 4.182541 5.083067 20 C 2.251540 4.181183 5.082286 3.780443 4.488315 21 O 3.348521 4.534230 5.402971 4.536633 5.406023 22 O 4.539695 4.517960 5.109412 5.164722 6.103075 23 O 2.932370 5.163508 6.103035 4.521017 5.115236 11 12 13 14 15 11 H 0.000000 12 H 4.884502 0.000000 13 C 2.205346 3.506851 0.000000 14 H 2.595377 4.213978 1.126758 0.000000 15 H 2.485306 4.169989 1.123786 1.800085 0.000000 16 C 3.506962 2.205235 1.522179 2.169402 2.180641 17 H 4.168965 2.486163 2.180537 2.901962 2.294126 18 H 4.215611 2.593269 2.170107 2.258979 2.902161 19 C 4.461136 2.952321 3.487918 4.573875 3.329410 20 C 2.959552 4.454595 2.945428 3.969261 2.413030 21 O 4.109906 4.101403 3.347970 4.389688 2.759617 22 O 5.601650 3.104314 4.341121 5.341985 4.180007 23 O 3.111774 5.594318 3.470525 4.297917 2.687224 16 17 18 19 20 16 C 0.000000 17 H 1.123788 0.000000 18 H 1.126474 1.799681 0.000000 19 C 2.945229 2.412235 3.966822 0.000000 20 C 3.482017 3.319076 4.568344 2.279665 0.000000 21 O 3.343741 2.751161 4.384382 1.409713 1.409938 22 O 3.473278 2.692108 4.297468 1.220107 3.406842 23 O 4.332870 4.166398 5.334252 3.406644 1.220123 21 22 23 21 O 0.000000 22 O 2.234443 0.000000 23 O 2.234328 4.438027 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): 1.2175753 0.8785177 0.6743406 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 470.3312695665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.122748 0.000127 0.014688 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) = -0.512087599171E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.61D-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=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.67D-08 Max=8.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.58D-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 0.006382992 -0.001965138 -0.006513975 2 6 -0.007953468 0.002398562 0.004484350 3 6 -0.007692267 -0.002232734 0.004255041 4 6 0.006096411 0.001897081 -0.006338695 5 1 -0.000497602 -0.000008002 0.000745257 6 1 -0.000427318 0.000021784 0.000700157 7 6 0.000912471 0.002056539 0.000790880 8 1 0.000449337 -0.000148206 -0.000318429 9 6 0.000883070 -0.002070022 0.000800955 10 1 0.000431314 0.000149701 -0.000302885 11 1 -0.000207170 -0.000022834 0.000204047 12 1 -0.000171836 0.000012163 0.000168715 13 6 -0.000073188 0.000144015 0.000111397 14 1 0.000198213 0.000066472 0.000185149 15 1 0.000034879 0.000026513 -0.000239105 16 6 0.000111099 -0.000146219 -0.000278681 17 1 0.000049771 -0.000026109 -0.000233103 18 1 0.000079375 -0.000119247 0.000277112 19 6 0.000728500 -0.000004784 0.000158194 20 6 0.000778010 -0.000015118 0.000207927 21 8 0.000428887 -0.000018560 0.001025579 22 8 -0.000270409 0.000120684 0.000071338 23 8 -0.000271072 -0.000116541 0.000038777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953468 RMS 0.002271642 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 = 0.000012369 at pt 1 Maximum DWI gradient std dev = 0.028536125 at pt 22 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.26528 # 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 0.254652 0.694168 -1.116301 2 6 0 -1.463659 1.365678 0.161975 3 6 0 -1.474111 -1.361882 0.155757 4 6 0 0.252302 -0.692193 -1.117786 5 1 0 -0.157378 1.360851 -1.877049 6 1 0 -0.162373 -1.356007 -1.879469 7 6 0 -2.364011 0.714750 -0.649597 8 1 0 -2.956820 1.260345 -1.398126 9 6 0 -2.369052 -0.700612 -0.653223 10 1 0 -2.965252 -1.238112 -1.404895 11 1 0 -1.292240 -2.442488 0.039823 12 1 0 -1.274911 2.445743 0.051712 13 6 0 -1.033894 -0.763665 1.444776 14 1 0 -1.754786 -1.129079 2.230404 15 1 0 -0.023003 -1.154703 1.740816 16 6 0 -1.027507 0.758188 1.448099 17 1 0 -0.013220 1.139407 1.745303 18 1 0 -1.744892 1.126196 2.235727 19 6 0 1.364987 1.138021 -0.229204 20 6 0 1.360437 -1.141532 -0.230939 21 8 0 2.013462 -0.003354 0.284983 22 8 0 1.824954 2.216475 0.106912 23 8 0 1.815867 -2.222081 0.104602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244439 0.000000 3 C 2.972221 2.727587 0.000000 4 C 1.386364 2.969368 2.247420 0.000000 5 H 1.092232 2.421573 3.644086 2.226950 0.000000 6 H 2.227006 3.642583 2.421330 1.092138 2.716863 7 C 2.660006 1.375860 2.398525 3.007288 2.606399 8 H 3.273153 2.162069 3.389551 3.766890 2.841891 9 C 3.007270 2.398716 1.375736 2.662215 3.261730 10 H 3.766268 3.389629 2.162049 3.276143 3.855087 11 H 3.683492 3.813978 1.101920 2.605610 4.407686 12 H 2.602274 1.101964 3.814251 3.680591 2.479111 13 C 3.216324 2.522771 1.487691 2.868124 4.039352 14 H 4.308423 3.253762 2.106451 3.928060 5.061881 15 H 3.414460 3.304625 2.158946 2.908834 4.408516 16 C 2.867783 1.487746 2.522756 3.213298 3.489547 17 H 2.908396 2.159143 3.304135 3.409185 3.631976 18 H 3.926947 2.106392 3.254248 4.305969 4.414769 19 C 1.488889 2.864626 3.802392 2.318908 2.254471 20 C 2.318711 3.796841 2.869277 1.488747 3.357880 21 O 2.354474 3.738950 3.745058 2.354559 3.353801 22 O 2.505896 3.397331 4.867325 3.526113 2.932206 23 O 3.525977 4.861131 3.400958 2.505899 4.545112 6 7 8 9 10 6 H 0.000000 7 C 3.263102 0.000000 8 H 3.858228 1.099723 0.000000 9 C 2.608190 1.415376 2.178463 0.000000 10 H 2.845216 2.178448 2.498480 1.099714 0.000000 11 H 2.478049 3.404724 4.306913 2.161937 2.517281 12 H 4.406870 2.162015 2.517144 3.404941 4.306941 13 C 3.487266 2.888134 3.984514 2.487614 3.475035 14 H 4.413427 3.473510 4.507823 2.979298 3.833082 15 H 3.628555 3.832656 4.928762 3.382539 4.308049 16 C 4.036210 2.487661 3.474969 2.888494 3.984927 17 H 4.403216 3.382617 4.308196 3.832564 4.928574 18 H 5.059697 2.979545 3.832969 3.474599 4.509252 19 C 3.358032 3.776415 4.478767 4.183708 5.077325 20 C 2.254463 4.182412 5.076421 3.779130 4.483201 21 O 3.353920 4.533363 5.397545 4.535728 5.400732 22 O 4.545086 4.513857 5.103399 5.164968 6.096377 23 O 2.932586 5.163834 6.096231 4.516937 5.109392 11 12 13 14 15 11 H 0.000000 12 H 4.888276 0.000000 13 C 2.204333 3.506995 0.000000 14 H 2.595696 4.213826 1.127132 0.000000 15 H 2.482484 4.169359 1.123589 1.799841 0.000000 16 C 3.506800 2.204303 1.521869 2.168574 2.180335 17 H 4.168277 2.483270 2.180315 2.900760 2.294136 18 H 4.214545 2.594611 2.168569 2.255303 2.900403 19 C 4.466909 2.959410 3.489018 4.574101 3.326271 20 C 2.966900 4.460212 2.946799 3.970262 2.408713 21 O 4.115476 4.106810 3.348069 4.387666 2.755402 22 O 5.606009 3.108822 4.340982 5.340083 4.177251 23 O 3.116586 5.598597 3.470473 4.296889 2.682897 16 17 18 19 20 16 C 0.000000 17 H 1.123583 0.000000 18 H 1.127132 1.799827 0.000000 19 C 2.946463 2.407931 3.968295 0.000000 20 C 3.482870 3.315893 4.568380 2.279559 0.000000 21 O 3.343692 2.746975 4.382522 1.409839 1.409988 22 O 3.473027 2.687616 4.297017 1.219675 3.406777 23 O 4.332639 4.163780 5.332134 3.406613 1.219669 21 22 23 21 O 0.000000 22 O 2.234924 0.000000 23 O 2.234800 4.438566 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): 1.2147031 0.8758719 0.6730888 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 470.0586735362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000080 -0.000006 0.000134 Rot= 1.000000 -0.000002 -0.000025 -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) = -0.531874685894E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=3.43D-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=2.44D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.87D-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=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.22D-08 Max=5.52D-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=2.32D-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 0.010115229 -0.002847852 -0.010273181 2 6 -0.012487412 0.003746639 0.007164903 3 6 -0.012337862 -0.003633402 0.007050909 4 6 0.010048715 0.002810594 -0.010134961 5 1 -0.000717490 0.000100727 0.000922774 6 1 -0.000728696 -0.000120991 0.000906998 7 6 0.001239443 0.002713101 0.001117409 8 1 0.000645041 -0.000211196 -0.000528998 9 6 0.001245935 -0.002694025 0.001120943 10 1 0.000642725 0.000206321 -0.000523353 11 1 -0.000427657 -0.000136773 0.000375695 12 1 -0.000429859 0.000134621 0.000378641 13 6 -0.000204209 -0.000012048 0.000100571 14 1 0.000346768 0.000117558 0.000398679 15 1 0.000065105 -0.000028868 -0.000396092 16 6 -0.000240339 0.000001049 0.000107607 17 1 0.000062865 0.000033167 -0.000403824 18 1 0.000349906 -0.000127117 0.000404103 19 6 0.001496891 -0.000073558 -0.000074761 20 6 0.001489592 0.000060883 -0.000022132 21 8 0.000693397 -0.000011718 0.001918262 22 8 -0.000443159 0.000283727 0.000206852 23 8 -0.000424926 -0.000310838 0.000182958 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487412 RMS 0.003610445 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 = 0.000013806 at pt 19 Maximum DWI gradient std dev = 0.022493812 at pt 25 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.53050 # 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 0.268012 0.689997 -1.129439 2 6 0 -1.480084 1.370396 0.171199 3 6 0 -1.490385 -1.366476 0.164849 4 6 0 0.265592 -0.688082 -1.130793 5 1 0 -0.169670 1.365617 -1.867001 6 1 0 -0.174720 -1.360823 -1.869363 7 6 0 -2.362299 0.718374 -0.648038 8 1 0 -2.947627 1.257717 -1.406926 9 6 0 -2.367338 -0.704223 -0.651670 10 1 0 -2.956048 -1.235516 -1.413605 11 1 0 -1.300060 -2.445192 0.046317 12 1 0 -1.282736 2.448478 0.058241 13 6 0 -1.034273 -0.763663 1.445069 14 1 0 -1.749239 -1.127425 2.237363 15 1 0 -0.021711 -1.155013 1.734468 16 6 0 -1.027928 0.758179 1.448406 17 1 0 -0.011954 1.139775 1.738862 18 1 0 -1.739316 1.124408 2.242780 19 6 0 1.367173 1.137889 -0.229584 20 6 0 1.362620 -1.141417 -0.231260 21 8 0 2.014114 -0.003364 0.287006 22 8 0 1.824524 2.216807 0.107186 23 8 0 1.815452 -2.222435 0.104856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.282638 0.000000 3 C 2.999371 2.736899 0.000000 4 C 1.378082 2.996647 2.285249 0.000000 5 H 1.091799 2.423110 3.651991 2.224665 0.000000 6 H 2.224716 3.650674 2.422608 1.091760 2.726446 7 C 2.674151 1.369154 2.401587 3.019433 2.590832 8 H 3.277138 2.157975 3.388277 3.766584 2.817863 9 C 3.019467 2.401744 1.369061 2.676217 3.254383 10 H 3.766021 3.388340 2.157971 3.280035 3.838667 11 H 3.697386 3.821873 1.101772 2.631404 4.411443 12 H 2.628242 1.101801 3.822088 3.694472 2.473471 13 C 3.230661 2.525015 1.486736 2.886248 4.031275 14 H 4.325237 3.252781 2.102252 3.949308 5.055304 15 H 3.419059 3.308829 2.159959 2.917239 4.398413 16 C 2.886069 1.486779 2.524984 3.227558 3.478147 17 H 2.916818 2.160129 3.308258 3.413650 3.616369 18 H 3.948410 2.102180 3.253347 4.322704 4.405936 19 C 1.489463 2.884711 3.820087 2.315130 2.257184 20 C 2.314945 3.814726 2.889151 1.489343 3.362853 21 O 2.352858 3.756333 3.762248 2.352939 3.358983 22 O 2.506615 3.411882 4.881789 3.521540 2.932362 23 O 3.521409 4.875797 3.415381 2.506618 4.550060 6 7 8 9 10 6 H 0.000000 7 C 3.255794 0.000000 8 H 3.841824 1.099732 0.000000 9 C 2.592580 1.422611 2.180907 0.000000 10 H 2.821206 2.180899 2.493256 1.099727 0.000000 11 H 2.472262 3.408612 4.305569 2.158064 2.517337 12 H 4.410683 2.158134 2.517238 3.408790 4.305591 13 C 3.475758 2.888111 3.985069 2.485339 3.476764 14 H 4.404405 3.479707 4.517287 2.984570 3.846771 15 H 3.612944 3.829395 4.924490 3.376215 4.304321 16 C 4.028116 2.485398 3.476737 2.888417 3.985420 17 H 4.393036 3.376238 4.304423 3.829203 4.924200 18 H 5.053123 2.984929 3.846835 3.480825 4.518720 19 C 3.363015 3.776248 4.474146 4.185463 5.072001 20 C 2.257196 4.184202 5.071120 3.778950 4.478581 21 O 3.359110 4.533012 5.392457 4.535353 5.395627 22 O 4.550072 4.510559 5.097627 5.165266 6.089763 23 O 2.932696 5.164186 6.089652 4.513650 5.103621 11 12 13 14 15 11 H 0.000000 12 H 4.893715 0.000000 13 C 2.203336 3.507545 0.000000 14 H 2.595950 4.213463 1.127487 0.000000 15 H 2.479635 4.169540 1.123472 1.799449 0.000000 16 C 3.507348 2.203314 1.521859 2.167543 2.180506 17 H 4.168442 2.480337 2.180487 2.899457 2.294813 18 H 4.214195 2.594964 2.167543 2.251861 2.899019 19 C 4.475346 2.970269 3.491032 4.574876 3.323236 20 C 2.977707 4.468675 2.949216 3.972148 2.404296 21 O 4.123615 4.114982 3.348407 4.385228 2.750640 22 O 5.612572 3.116268 4.341181 5.337913 4.174422 23 O 3.124014 5.605209 3.470609 4.295772 2.677722 16 17 18 19 20 16 C 0.000000 17 H 1.123469 0.000000 18 H 1.127487 1.799430 0.000000 19 C 2.948956 2.403492 3.970270 0.000000 20 C 3.484890 3.312803 4.569118 2.279311 0.000000 21 O 3.344071 2.742189 4.380086 1.409913 1.410039 22 O 3.473176 2.682353 4.295935 1.219282 3.406695 23 O 4.332897 4.160991 5.329959 3.406550 1.219275 21 22 23 21 O 0.000000 22 O 2.235495 0.000000 23 O 2.235380 4.439253 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): 1.2114467 0.8729175 0.6716863 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 469.7378782765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000083 -0.000001 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) = -0.557839758890E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.26D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.29D-06 Max=6.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.58D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.06D-08 Max=3.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.63D-09 Max=9.91D-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 0.011781155 -0.002576746 -0.012001474 2 6 -0.014296303 0.004394233 0.008542081 3 6 -0.014174140 -0.004291977 0.008427156 4 6 0.011716861 0.002523692 -0.011893433 5 1 -0.000705904 0.000141735 0.000882432 6 1 -0.000707538 -0.000144534 0.000888628 7 6 0.001095903 0.002549104 0.001012860 8 1 0.000710137 -0.000220656 -0.000604939 9 6 0.001101963 -0.002534371 0.001008166 10 1 0.000711076 0.000217911 -0.000599309 11 1 -0.000721736 -0.000240416 0.000575841 12 1 -0.000721367 0.000243066 0.000578440 13 6 -0.000546340 -0.000031604 0.000431269 14 1 0.000477359 0.000139388 0.000565490 15 1 0.000088232 -0.000016595 -0.000533630 16 6 -0.000580891 0.000029154 0.000443944 17 1 0.000085629 0.000021166 -0.000540036 18 1 0.000479431 -0.000151055 0.000572110 19 6 0.002268321 -0.000167883 -0.000613877 20 6 0.002267391 0.000152929 -0.000560663 21 8 0.000765974 -0.000010768 0.002645328 22 8 -0.000556437 0.000435748 0.000397911 23 8 -0.000538776 -0.000461523 0.000375704 ------------------------------------------------------------------- Cartesian Forces: Max 0.014296303 RMS 0.004183996 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 = 0.000010291 at pt 45 Maximum DWI gradient std dev = 0.014082565 at pt 25 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.79572 # 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 0.281380 0.686864 -1.142763 2 6 0 -1.496235 1.375191 0.180735 3 6 0 -1.506416 -1.371163 0.174265 4 6 0 0.278901 -0.685005 -1.144006 5 1 0 -0.179602 1.369765 -1.858560 6 1 0 -0.184689 -1.365000 -1.860842 7 6 0 -2.361046 0.721239 -0.646876 8 1 0 -2.938780 1.255241 -1.415336 9 6 0 -2.366079 -0.707073 -0.650516 10 1 0 -2.947182 -1.233063 -1.421950 11 1 0 -1.311213 -2.448794 0.054866 12 1 0 -1.293879 2.452121 0.066826 13 6 0 -1.035044 -0.763686 1.445749 14 1 0 -1.742632 -1.125768 2.245783 15 1 0 -0.020258 -1.155096 1.727031 16 6 0 -1.028738 0.758201 1.449101 17 1 0 -0.010533 1.139919 1.731349 18 1 0 -1.732689 1.122598 2.251291 19 6 0 1.370037 1.137684 -0.230610 20 6 0 1.365484 -1.141229 -0.232228 21 8 0 2.014719 -0.003372 0.289402 22 8 0 1.824045 2.217209 0.107598 23 8 0 1.814988 -2.222857 0.105250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320637 0.000000 3 C 3.027582 2.746380 0.000000 4 C 1.371872 3.024972 2.322931 0.000000 5 H 1.091432 2.427401 3.661352 2.223262 0.000000 6 H 2.223287 3.660169 2.426656 1.091403 2.734771 7 C 2.688773 1.363998 2.404747 3.032158 2.578268 8 H 3.281277 2.154708 3.387697 3.767180 2.796896 9 C 3.032228 2.404876 1.363927 2.690713 3.248586 10 H 3.766654 3.387747 2.154711 3.284087 3.824244 11 H 3.715241 3.830527 1.101658 2.660208 4.418499 12 H 2.657194 1.101681 3.830694 3.712319 2.473909 13 C 3.246146 2.527401 1.485897 2.905077 4.025153 14 H 4.343329 3.252681 2.099334 3.971340 5.051375 15 H 3.423379 3.312385 2.160193 2.924609 4.388255 16 C 2.905041 1.485929 2.527365 3.242988 3.469246 17 H 2.924208 2.160340 3.311753 3.417864 3.601231 18 H 3.970635 2.099266 3.253318 4.340733 4.400460 19 C 1.490113 2.905362 3.838257 2.312373 2.259527 20 C 2.312203 3.833059 2.909625 1.490015 3.367096 21 O 2.352018 3.773466 3.779220 2.352095 3.363672 22 O 2.507024 3.426164 4.896205 3.518072 2.932326 23 O 3.517949 4.890383 3.429559 2.507029 4.554325 6 7 8 9 10 6 H 0.000000 7 C 3.250021 0.000000 8 H 3.827422 1.099758 0.000000 9 C 2.579965 1.428326 2.182570 0.000000 10 H 2.800250 2.182565 2.488327 1.099753 0.000000 11 H 2.472569 3.412286 4.304688 2.154970 2.517018 12 H 4.417762 2.155033 2.516948 3.412433 4.304701 13 C 3.466731 2.888314 3.985735 2.483784 3.478546 14 H 4.398726 3.487312 4.528109 2.992080 3.861958 15 H 3.597767 3.825618 4.919550 3.369915 4.299889 16 C 4.021955 2.483854 3.478551 2.888582 3.986038 17 H 4.382783 3.369890 4.299949 3.825344 4.919171 18 H 5.049167 2.992540 3.862177 3.488462 4.529551 19 C 3.367233 3.777259 4.470269 4.187841 5.067358 20 C 2.259534 4.186615 5.066508 3.779950 4.474702 21 O 3.363774 4.533100 5.387708 4.535420 5.390856 22 O 4.554337 4.508008 5.092073 5.165588 6.083461 23 O 2.932600 5.164557 6.083392 4.511109 5.098068 11 12 13 14 15 11 H 0.000000 12 H 4.900960 0.000000 13 C 2.202365 3.508538 0.000000 14 H 2.595504 4.213137 1.127758 0.000000 15 H 2.477167 4.170180 1.123438 1.799038 0.000000 16 C 3.508348 2.202351 1.521904 2.166492 2.180592 17 H 4.169080 2.477799 2.180575 2.897956 2.295040 18 H 4.213878 2.594623 2.166489 2.248395 2.897440 19 C 4.487028 2.985408 3.494253 4.576511 3.319958 20 C 2.992800 4.480381 2.953080 3.975068 2.399827 21 O 4.134842 4.126234 3.349071 4.382339 2.744882 22 O 5.621761 3.127027 4.341748 5.335590 4.170906 23 O 3.134759 5.614442 3.471138 4.294432 2.671781 16 17 18 19 20 16 C 0.000000 17 H 1.123438 0.000000 18 H 1.127759 1.799016 0.000000 19 C 2.952889 2.399013 3.973281 0.000000 20 C 3.488123 3.309486 4.570717 2.278919 0.000000 21 O 3.344776 2.736416 4.377200 1.409978 1.410079 22 O 3.473716 2.676340 4.294641 1.218967 3.406591 23 O 4.333523 4.157523 5.327624 3.406468 1.218960 21 22 23 21 O 0.000000 22 O 2.236155 0.000000 23 O 2.236050 4.440076 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): 1.2078697 0.8696561 0.6701495 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 469.3715777128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000085 -0.000001 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) = -0.585881858989E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=6.02D-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=2.13D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.89D-06 Max=5.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.85D-07 Max=9.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=3.33D-08 Max=2.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.03D-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 0.012015597 -0.001932927 -0.012288644 2 6 -0.014398635 0.004407379 0.008882867 3 6 -0.014306674 -0.004317817 0.008782209 4 6 0.011969434 0.001885295 -0.012200174 5 1 -0.000540586 0.000131404 0.000717332 6 1 -0.000543482 -0.000134627 0.000724241 7 6 0.000806557 0.002037629 0.000751876 8 1 0.000682960 -0.000203813 -0.000586096 9 6 0.000815991 -0.002023310 0.000743894 10 1 0.000684586 0.000201710 -0.000582138 11 1 -0.000995532 -0.000319909 0.000743540 12 1 -0.000994894 0.000323528 0.000747039 13 6 -0.000925991 -0.000055474 0.000823336 14 1 0.000568229 0.000135568 0.000678217 15 1 0.000095112 0.000005061 -0.000622795 16 6 -0.000959921 0.000057297 0.000841217 17 1 0.000092059 -0.000000126 -0.000628194 18 1 0.000570102 -0.000147924 0.000684325 19 6 0.002944544 -0.000231804 -0.001273023 20 6 0.002945264 0.000216248 -0.001222338 21 8 0.000691927 -0.000008852 0.003133723 22 8 -0.000617015 0.000522631 0.000584863 23 8 -0.000599634 -0.000547166 0.000564724 ------------------------------------------------------------------- Cartesian Forces: Max 0.014398635 RMS 0.004267592 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= -0.0029976891 Current lowest Hessian eigenvalue = 0.0000004105 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006459 at pt 45 Maximum DWI gradient std dev = 0.010410043 at pt 47 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.06094 # 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 0.294669 0.684562 -1.156098 2 6 0 -1.512093 1.379856 0.190429 3 6 0 -1.522186 -1.375733 0.183856 4 6 0 0.292148 -0.682754 -1.157253 5 1 0 -0.186824 1.373247 -1.852099 6 1 0 -0.191956 -1.368517 -1.854295 7 6 0 -2.360157 0.723446 -0.646056 8 1 0 -2.930491 1.252991 -1.423141 9 6 0 -2.365180 -0.709267 -0.649707 10 1 0 -2.938867 -1.230831 -1.429709 11 1 0 -1.325819 -2.453190 0.065477 12 1 0 -1.308476 2.456570 0.077485 13 6 0 -1.036245 -0.763729 1.446861 14 1 0 -1.735067 -1.124291 2.255496 15 1 0 -0.018729 -1.154905 1.718604 16 6 0 -1.029975 0.758247 1.450234 17 1 0 -0.009042 1.139793 1.722860 18 1 0 -1.725106 1.120959 2.261085 19 6 0 1.373613 1.137426 -0.232374 20 6 0 1.369062 -1.140989 -0.233937 21 8 0 2.015237 -0.003378 0.292135 22 8 0 1.823530 2.217660 0.108155 23 8 0 1.814487 -2.223328 0.105791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358168 0.000000 3 C 3.056346 2.755615 0.000000 4 C 1.367318 3.053832 2.360212 0.000000 5 H 1.091119 2.434811 3.672220 2.222468 0.000000 6 H 2.222480 3.671132 2.433849 1.091098 2.741770 7 C 2.703656 1.360071 2.407800 3.045233 2.569078 8 H 3.285738 2.152104 3.387617 3.768714 2.779599 9 C 3.045322 2.407907 1.360017 2.705495 3.244664 10 H 3.768202 3.387656 2.152110 3.288477 3.812267 11 H 3.736805 3.839603 1.101584 2.692087 4.428999 12 H 2.689203 1.101603 3.839731 3.733889 2.480924 13 C 3.262557 2.529824 1.485216 2.924482 4.021359 14 H 4.362425 3.253455 2.097674 3.993923 5.050455 15 H 3.427210 3.315187 2.159768 2.930892 4.378326 16 C 2.924564 1.485242 2.529793 3.259368 3.463312 17 H 2.930508 2.159893 3.314515 3.421614 3.586982 18 H 3.993379 2.097623 3.254155 4.359786 4.398665 19 C 1.490796 2.926573 3.856795 2.310416 2.261435 20 C 2.310268 3.851726 2.930694 1.490716 3.370551 21 O 2.351807 3.790216 3.795845 2.351874 3.367776 22 O 2.507218 3.440213 4.910399 3.515507 2.932090 23 O 3.515400 4.904715 3.443530 2.507223 4.557843 6 7 8 9 10 6 H 0.000000 7 C 3.246112 0.000000 8 H 3.815465 1.099800 0.000000 9 C 2.570709 1.432726 2.183628 0.000000 10 H 2.782939 2.183624 2.483845 1.099795 0.000000 11 H 2.479452 3.415721 4.304269 2.152447 2.516280 12 H 4.428282 2.152502 2.516230 3.415839 4.304270 13 C 3.460668 2.888726 3.986507 2.482868 3.480347 14 H 4.396729 3.496266 4.540141 3.001582 3.878302 15 H 3.583468 3.821270 4.913948 3.363529 4.294747 16 C 4.018123 2.482947 3.480375 2.888966 3.986775 17 H 4.372770 3.363458 4.294764 3.820927 4.913494 18 H 5.048207 3.002129 3.878648 3.497447 4.541596 19 C 3.370666 3.779359 4.467280 4.190825 5.063570 20 C 2.261439 4.189634 5.062756 3.782038 4.471711 21 O 3.367858 4.533492 5.383387 4.535791 5.386514 22 O 4.557857 4.506079 5.086862 5.165902 6.077626 23 O 2.932312 5.164920 6.077601 4.509188 5.092856 11 12 13 14 15 11 H 0.000000 12 H 4.909805 0.000000 13 C 2.201444 3.509933 0.000000 14 H 2.594156 4.212871 1.127940 0.000000 15 H 2.475250 4.171267 1.123478 1.798613 0.000000 16 C 3.509759 2.201432 1.521993 2.165538 2.180549 17 H 4.170174 2.475820 2.180532 2.896367 2.294723 18 H 4.213629 2.593366 2.165535 2.245279 2.895784 19 C 4.502019 3.004954 3.498805 4.579165 3.316581 20 C 3.012292 4.495400 2.958532 3.979093 2.395532 21 O 4.149170 4.140590 3.350085 4.379043 2.738220 22 O 5.633566 3.141254 4.342710 5.333229 4.166732 23 O 3.148966 5.626290 3.472113 4.292837 2.665216 16 17 18 19 20 16 C 0.000000 17 H 1.123480 0.000000 18 H 1.127940 1.798588 0.000000 19 C 2.958408 2.394718 3.977395 0.000000 20 C 3.492693 3.306084 4.573338 2.278420 0.000000 21 O 3.345831 2.729747 4.373908 1.410045 1.410125 22 O 3.474702 2.669717 4.293097 1.218725 3.406478 23 O 4.334545 4.153403 5.325248 3.406375 1.218719 21 22 23 21 O 0.000000 22 O 2.236876 0.000000 23 O 2.236784 4.440998 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): 1.2040571 0.8661154 0.6685035 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 468.9663567769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000090 -0.000001 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) = -0.613611801483E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=2.04D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.63D-06 Max=5.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.35D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-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 0.011477441 -0.001336453 -0.011716959 2 6 -0.013629294 0.004009797 0.008591015 3 6 -0.013563212 -0.003933520 0.008508200 4 6 0.011446099 0.001293989 -0.011649087 5 1 -0.000330729 0.000104327 0.000504606 6 1 -0.000333374 -0.000107234 0.000511371 7 6 0.000544011 0.001496236 0.000485695 8 1 0.000603865 -0.000172410 -0.000515878 9 6 0.000555447 -0.001482657 0.000476398 10 1 0.000605748 0.000170898 -0.000513273 11 1 -0.001205423 -0.000359547 0.000860725 12 1 -0.001204701 0.000364178 0.000864713 13 6 -0.001270915 -0.000069016 0.001186947 14 1 0.000613829 0.000111933 0.000729120 15 1 0.000086264 0.000029171 -0.000664279 16 6 -0.001302408 0.000073023 0.001205591 17 1 0.000082781 -0.000024086 -0.000668539 18 1 0.000615201 -0.000124428 0.000734118 19 6 0.003447581 -0.000256135 -0.001886758 20 6 0.003449042 0.000240490 -0.001841278 21 8 0.000537460 -0.000006731 0.003357606 22 8 -0.000620609 0.000542818 0.000729006 23 8 -0.000604105 -0.000564643 0.000710942 ------------------------------------------------------------------- Cartesian Forces: Max 0.013629294 RMS 0.004087195 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 = 0.000003620 at pt 34 Maximum DWI gradient std dev = 0.008154466 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32617 # 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 0.307830 0.682868 -1.169293 2 6 0 -1.527662 1.384216 0.200163 3 6 0 -1.537689 -1.380009 0.193504 4 6 0 0.305282 -0.681108 -1.170377 5 1 0 -0.191313 1.376071 -1.847756 6 1 0 -0.196486 -1.371378 -1.849869 7 6 0 -2.359535 0.725124 -0.645522 8 1 0 -2.922942 1.251033 -1.430165 9 6 0 -2.364545 -0.710931 -0.649185 10 1 0 -2.931291 -1.228886 -1.436703 11 1 0 -1.343685 -2.458171 0.077998 12 1 0 -1.326331 2.461616 0.090062 13 6 0 -1.037894 -0.763780 1.448418 14 1 0 -1.726774 -1.123150 2.266194 15 1 0 -0.017246 -1.154422 1.709388 16 6 0 -1.031659 0.758303 1.451811 17 1 0 -0.007604 1.139379 1.713593 18 1 0 -1.716801 1.119649 2.271851 19 6 0 1.377878 1.137139 -0.234885 20 6 0 1.373330 -1.140721 -0.236398 21 8 0 2.015643 -0.003384 0.295119 22 8 0 1.823007 2.218135 0.108846 23 8 0 1.813979 -2.223820 0.106467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395064 0.000000 3 C 3.085226 2.764252 0.000000 4 C 1.363979 3.082795 2.396909 0.000000 5 H 1.090865 2.445377 3.684487 2.222033 0.000000 6 H 2.222036 3.683471 2.444232 1.090849 2.747454 7 C 2.718631 1.357055 2.410597 3.058465 2.563257 8 H 3.290707 2.150003 3.387862 3.771218 2.766191 9 C 3.058558 2.410686 1.357012 2.720387 3.242698 10 H 3.770705 3.387892 2.150009 3.293386 3.802926 11 H 3.761564 3.848728 1.101550 2.726809 4.442736 12 H 2.724041 1.101565 3.848825 3.758667 2.494356 13 C 3.279661 2.532173 1.484703 2.944324 4.020003 14 H 4.382223 3.254998 2.097087 4.016799 5.052556 15 H 3.430468 3.317197 2.158829 2.936171 4.368863 16 C 2.944504 1.484725 2.532149 3.276459 3.460486 17 H 2.935802 2.158933 3.316496 3.424815 3.573930 18 H 4.016388 2.097059 3.255748 4.379552 4.400457 19 C 1.491470 2.948301 3.875575 2.309033 2.262919 20 C 2.308908 3.870613 2.952305 1.491404 3.373250 21 O 2.352035 3.806502 3.812032 2.352089 3.371270 22 O 2.507278 3.454091 4.924234 3.513618 2.931697 23 O 3.513529 4.918665 3.457350 2.507282 4.560636 6 7 8 9 10 6 H 0.000000 7 C 3.244156 0.000000 8 H 3.806146 1.099851 0.000000 9 C 2.564822 1.436068 2.184271 0.000000 10 H 2.769506 2.184268 2.479942 1.099847 0.000000 11 H 2.492761 3.418888 4.304277 2.150302 2.515145 12 H 4.442040 2.150348 2.515107 3.418981 4.304267 13 C 3.457721 2.889317 3.987370 2.482486 3.482126 14 H 4.398337 3.506364 4.553090 3.012658 3.895316 15 H 3.570365 3.816361 4.907756 3.356988 4.288950 16 C 4.016733 2.482571 3.482171 2.889536 3.987610 17 H 4.363237 3.356875 4.288925 3.815959 4.907239 18 H 5.050261 3.013274 3.895761 3.507570 4.554555 19 C 3.373344 3.782411 4.465279 4.194370 5.060769 20 C 2.262921 4.193213 5.059991 3.785079 4.469705 21 O 3.371334 4.534061 5.379571 4.536340 5.382677 22 O 4.560649 4.504643 5.082113 5.166201 6.072399 23 O 2.931873 5.165266 6.072418 4.507761 5.088109 11 12 13 14 15 11 H 0.000000 12 H 4.919832 0.000000 13 C 2.200573 3.511624 0.000000 14 H 2.591763 4.212653 1.128033 0.000000 15 H 2.473992 4.172727 1.123578 1.798192 0.000000 16 C 3.511470 2.200561 1.522099 2.164779 2.180343 17 H 4.171648 2.474511 2.180327 2.894814 2.293825 18 H 4.213430 2.591051 2.164777 2.242828 2.894175 19 C 4.520073 3.028627 3.504705 4.582921 3.313279 20 C 3.035900 4.513488 2.965584 3.984208 2.391647 21 O 4.166318 4.157771 3.351475 4.375465 2.730876 22 O 5.647719 3.158793 4.344079 5.330973 4.162019 23 O 3.166476 5.640490 3.473575 4.291016 2.658261 16 17 18 19 20 16 C 0.000000 17 H 1.123582 0.000000 18 H 1.128032 1.798164 0.000000 19 C 2.965523 2.390844 3.982596 0.000000 20 C 3.498616 3.302772 4.577061 2.277865 0.000000 21 O 3.347260 2.722408 4.370333 1.410121 1.410182 22 O 3.476174 2.662718 4.291329 1.218541 3.406364 23 O 4.335973 4.148750 5.322976 3.406281 1.218537 21 22 23 21 O 0.000000 22 O 2.237622 0.000000 23 O 2.237542 4.441965 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): 1.2001048 0.8623319 0.6667727 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 468.5307811258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000102 -0.000001 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) = -0.639841657659E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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=3.47D-06 Max=5.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.93D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.79D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.72D-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 0.010603392 -0.000904405 -0.010731788 2 6 -0.012502804 0.003419753 0.007986021 3 6 -0.012457389 -0.003355567 0.007920803 4 6 0.010583945 0.000866668 -0.010682267 5 1 -0.000139333 0.000075004 0.000301926 6 1 -0.000141495 -0.000077661 0.000307865 7 6 0.000354498 0.001055654 0.000269497 8 1 0.000503903 -0.000135933 -0.000426610 9 6 0.000366270 -0.001043313 0.000259977 10 1 0.000505827 0.000134927 -0.000425111 11 1 -0.001333216 -0.000359434 0.000924029 12 1 -0.001332612 0.000364765 0.000928151 13 6 -0.001547067 -0.000069791 0.001470229 14 1 0.000616686 0.000079303 0.000726760 15 1 0.000064474 0.000049674 -0.000664409 16 6 -0.001575271 0.000074723 0.001487288 17 1 0.000060714 -0.000044615 -0.000667496 18 1 0.000617410 -0.000091318 0.000730444 19 6 0.003750004 -0.000245868 -0.002345302 20 6 0.003751922 0.000230608 -0.002306880 21 8 0.000368850 -0.000004758 0.003332814 22 8 -0.000567036 0.000510096 0.000809982 23 8 -0.000551672 -0.000528511 0.000794078 ------------------------------------------------------------------- Cartesian Forces: Max 0.012502804 RMS 0.003788478 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 = 0.000001821 at pt 34 Maximum DWI gradient std dev = 0.006454460 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59141 # 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 0.320856 0.681598 -1.182245 2 6 0 -1.542963 1.388161 0.209869 3 6 0 -1.552943 -1.383877 0.203137 4 6 0 0.318290 -0.679883 -1.183276 5 1 0 -0.193292 1.378283 -1.845449 6 1 0 -0.198502 -1.373628 -1.847486 7 6 0 -2.359101 0.726398 -0.645219 8 1 0 -2.916247 1.249406 -1.436320 9 6 0 -2.364098 -0.712191 -0.648895 10 1 0 -2.924567 -1.227267 -1.442842 11 1 0 -1.364356 -2.463473 0.092155 12 1 0 -1.346993 2.466995 0.104280 13 6 0 -1.039993 -0.763825 1.450401 14 1 0 -1.718066 -1.122425 2.277518 15 1 0 -0.015959 -1.153674 1.699653 16 6 0 -1.033792 0.758354 1.453813 17 1 0 -0.006370 1.138703 1.703821 18 1 0 -1.708090 1.118751 2.283228 19 6 0 1.382757 1.136848 -0.238070 20 6 0 1.378212 -1.140449 -0.239540 21 8 0 2.015939 -0.003388 0.298230 22 8 0 1.822520 2.218606 0.109642 23 8 0 1.813506 -2.224307 0.107249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.431263 0.000000 3 C 3.113935 2.772065 0.000000 4 C 1.361483 3.111579 2.432953 0.000000 5 H 1.090668 2.458870 3.697956 2.221763 0.000000 6 H 2.221763 3.696994 2.457574 1.090656 2.751916 7 C 2.733601 1.354691 2.413061 3.071735 2.560514 8 H 3.296331 2.148279 3.388303 3.774707 2.756534 9 C 3.071822 2.413135 1.354656 2.735291 3.242564 10 H 3.774182 3.388326 2.148284 3.298958 3.796162 11 H 3.788866 3.857569 1.101548 2.763913 4.459235 12 H 2.761252 1.101561 3.857643 3.786002 2.513516 13 C 3.297269 2.534353 1.484335 2.964496 4.020964 14 H 4.402461 3.257126 2.097303 4.039763 5.057403 15 H 3.433221 3.318452 2.157515 2.940660 4.360045 16 C 2.964755 1.484355 2.534337 3.294069 3.460619 17 H 2.940306 2.157600 3.317733 3.427534 3.562253 18 H 4.039459 2.097299 3.257913 4.399767 4.405444 19 C 1.492097 2.970463 3.894491 2.308033 2.264042 20 C 2.307932 3.889615 2.974372 1.492044 3.375289 21 O 2.352513 3.822303 3.827756 2.352556 3.374177 22 O 2.507262 3.467876 4.937649 3.512205 2.931215 23 O 3.512133 4.932174 3.471093 2.507264 4.562775 6 7 8 9 10 6 H 0.000000 7 C 3.244032 0.000000 8 H 3.799408 1.099904 0.000000 9 C 2.562016 1.438603 2.184667 0.000000 10 H 2.759817 2.184665 2.476696 1.099900 0.000000 11 H 2.511809 3.421771 4.304657 2.148401 2.513698 12 H 4.458566 2.148439 2.513669 3.421842 4.304637 13 C 3.457749 2.890058 3.988306 2.482532 3.483856 14 H 4.403162 3.517309 4.566597 3.024821 3.912507 15 H 3.558637 3.810959 4.901101 3.350275 4.282603 16 C 4.017665 2.482620 3.483912 2.890260 3.988525 17 H 4.354366 3.350124 4.282537 3.810508 4.900528 18 H 5.055057 3.025485 3.913023 3.518528 4.568065 19 C 3.375365 3.786257 4.464293 4.198411 5.059008 20 C 2.264043 4.197286 5.058268 3.788914 4.468711 21 O 3.374226 4.534717 5.376301 4.536979 5.379388 22 O 4.562787 4.503605 5.077919 5.166501 6.067873 23 O 2.931351 5.165609 6.067936 4.506731 5.083916 11 12 13 14 15 11 H 0.000000 12 H 4.930513 0.000000 13 C 2.199737 3.513473 0.000000 14 H 2.588306 4.212433 1.128051 0.000000 15 H 2.473418 4.174460 1.123723 1.797796 0.000000 16 C 3.513339 2.199725 1.522195 2.164266 2.179971 17 H 4.173399 2.473896 2.179957 2.893394 2.292401 18 H 4.213226 2.587657 2.164265 2.241205 2.892712 19 C 4.540704 3.055820 3.511867 4.587766 3.310237 20 C 3.063020 4.534161 2.974132 3.990343 2.388379 21 O 4.185795 4.177287 3.353279 4.371798 2.723188 22 O 5.663775 3.179236 4.345861 5.328970 4.156971 23 O 3.186884 5.656596 3.475560 4.289080 2.651216 16 17 18 19 20 16 C 0.000000 17 H 1.123729 0.000000 18 H 1.128047 1.797766 0.000000 19 C 2.974129 2.387597 3.988810 0.000000 20 C 3.505804 3.299735 4.581877 2.277303 0.000000 21 O 3.349102 2.714736 4.366669 1.410204 1.410249 22 O 3.478168 2.655642 4.289448 1.218398 3.406258 23 O 4.337811 4.143769 5.320954 3.406194 1.218397 21 22 23 21 O 0.000000 22 O 2.238355 0.000000 23 O 2.238289 4.442923 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): 1.1960980 0.8583407 0.6649750 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 468.0729520596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000121 -0.000001 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) = -0.664086238164E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=5.84D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.94D-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=3.37D-06 Max=5.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.58D-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=2.35D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-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 0.009643797 -0.000620068 -0.009621293 2 6 -0.011299017 0.002797223 0.007274496 3 6 -0.011269099 -0.002743194 0.007224581 4 6 0.009632953 0.000586258 -0.009586576 5 1 0.000008922 0.000049385 0.000136688 6 1 0.000007290 -0.000051788 0.000141588 7 6 0.000227627 0.000735876 0.000113938 8 1 0.000404428 -0.000100997 -0.000339202 9 6 0.000238476 -0.000725073 0.000104898 10 1 0.000406277 0.000100392 -0.000338525 11 1 -0.001382076 -0.000328812 0.000939961 12 1 -0.001381677 0.000334431 0.000943917 13 6 -0.001750780 -0.000061189 0.001659539 14 1 0.000585438 0.000047987 0.000687886 15 1 0.000034160 0.000063201 -0.000633154 16 6 -0.001775404 0.000066296 0.001673948 17 1 0.000030333 -0.000058297 -0.000635133 18 1 0.000585467 -0.000059077 0.000690329 19 6 0.003861645 -0.000213139 -0.002607264 20 6 0.003864088 0.000198622 -0.002576754 21 8 0.000236557 -0.000003159 0.003108127 22 8 -0.000461792 0.000444983 0.000825870 23 8 -0.000447612 -0.000459860 0.000812134 ------------------------------------------------------------------- Cartesian Forces: Max 0.011299017 RMS 0.003454128 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 = 0.000000763 at pt 34 Maximum DWI gradient std dev = 0.005245915 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.85667 # 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 0.333772 0.680615 -1.194916 2 6 0 -1.558037 1.391647 0.219520 3 6 0 -1.567983 -1.387293 0.212726 4 6 0 0.331196 -0.678945 -1.195906 5 1 0 -0.193105 1.379954 -1.844967 6 1 0 -0.198345 -1.375338 -1.846939 7 6 0 -2.358806 0.727373 -0.645097 8 1 0 -2.910419 1.248112 -1.441621 9 6 0 -2.363790 -0.713153 -0.648785 10 1 0 -2.918709 -1.225978 -1.448137 11 1 0 -1.387239 -2.468837 0.107606 12 1 0 -1.369869 2.472448 0.119795 13 6 0 -1.042541 -0.763856 1.452774 14 1 0 -1.709279 -1.122103 2.289149 15 1 0 -0.015021 -1.152724 1.689686 16 6 0 -1.036373 0.758391 1.456204 17 1 0 -0.005490 1.137829 1.693830 18 1 0 -1.699309 1.118256 2.294897 19 6 0 1.388141 1.136575 -0.241800 20 6 0 1.383600 -1.140196 -0.243232 21 8 0 2.016161 -0.003390 0.301328 22 8 0 1.822122 2.219052 0.110503 23 8 0 1.813121 -2.224766 0.108096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.466807 0.000000 3 C 3.142351 2.778966 0.000000 4 C 1.359563 3.140061 2.468376 0.000000 5 H 1.090523 2.474931 3.712418 2.221540 0.000000 6 H 2.221537 3.711499 2.473514 1.090514 2.755298 7 C 2.748538 1.352794 2.415176 3.085001 2.560432 8 H 3.302679 2.146841 3.388858 3.779153 2.750249 9 C 3.085075 2.415238 1.352765 2.750175 3.244044 10 H 3.778604 3.388874 2.146847 3.305261 3.791738 11 H 3.818048 3.865881 1.101570 2.802834 4.477912 12 H 2.800271 1.101581 3.865938 3.815228 2.537441 13 C 3.315267 2.536305 1.484076 2.984940 4.023998 14 H 4.422958 3.259628 2.098051 4.062700 5.064582 15 H 3.435654 3.319053 2.155950 2.944651 4.352005 16 C 2.985261 1.484094 2.536297 3.312079 3.463405 17 H 2.944316 2.156019 3.318326 3.429955 3.552029 18 H 4.062480 2.098068 3.260438 4.420247 4.413118 19 C 1.492656 2.992965 3.913459 2.307284 2.264888 20 C 2.307205 3.908656 2.996797 1.492613 3.376790 21 O 2.353093 3.837671 3.843062 2.353124 3.376549 22 O 2.507208 3.481660 4.950654 3.511118 2.930715 23 O 3.511062 4.945257 3.484849 2.507207 4.564363 6 7 8 9 10 6 H 0.000000 7 C 3.245522 0.000000 8 H 3.795012 1.099953 0.000000 9 C 2.561877 1.440540 2.184938 0.000000 10 H 2.753495 2.184936 2.474112 1.099949 0.000000 11 H 2.535637 3.424363 4.305333 2.146673 2.512058 12 H 4.477272 2.146704 2.512033 3.424419 4.305307 13 C 3.460445 2.890913 3.989298 2.482905 3.485519 14 H 4.410699 3.528773 4.580316 3.037610 3.929480 15 H 3.548363 3.805168 4.894122 3.343409 4.275828 16 C 4.020677 2.482993 3.485579 2.891099 3.989499 17 H 4.346290 3.343224 4.275726 3.804676 4.893504 18 H 5.062184 3.038303 3.930040 3.529994 4.581776 19 C 3.376850 3.790739 4.464261 4.202869 5.058247 20 C 2.264888 4.201774 5.057544 3.793385 4.468671 21 O 3.376585 4.535424 5.373577 4.537670 5.376643 22 O 4.564373 4.502909 5.074324 5.166837 6.064080 23 O 2.930817 5.165985 6.064185 4.506044 5.080321 11 12 13 14 15 11 H 0.000000 12 H 4.941330 0.000000 13 C 2.198921 3.515343 0.000000 14 H 2.583898 4.212136 1.128008 0.000000 15 H 2.473481 4.176367 1.123897 1.797444 0.000000 16 C 3.515228 2.198908 1.522263 2.163991 2.179458 17 H 4.175329 2.473929 2.179446 2.892161 2.290577 18 H 4.212940 2.583299 2.163992 2.240388 2.891446 19 C 4.563311 3.085762 3.520146 4.593619 3.307626 20 C 3.092882 4.556816 2.983995 3.997396 2.385889 21 O 4.207028 4.198563 3.355562 4.368278 2.715549 22 O 5.681224 3.202047 4.348071 5.327345 4.151841 23 O 3.209654 5.674097 3.478107 4.287209 2.644391 16 17 18 19 20 16 C 0.000000 17 H 1.123904 0.000000 18 H 1.128004 1.797412 0.000000 19 C 2.984042 2.385135 3.995937 0.000000 20 C 3.514112 3.297146 4.587704 2.276775 0.000000 21 O 3.351420 2.707122 4.363156 1.410290 1.410321 22 O 3.480723 2.648798 4.287634 1.218283 3.406167 23 O 4.340074 4.138712 5.319310 3.406119 1.218283 21 22 23 21 O 0.000000 22 O 2.239043 0.000000 23 O 2.238990 4.443827 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): 1.1920994 0.8541681 0.6631196 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 467.5990227787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.686229111139E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=9.79D-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=3.30D-06 Max=4.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.28D-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=3.03D-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 0.008721328 -0.000437020 -0.008543988 2 6 -0.010152688 0.002232275 0.006566140 3 6 -0.010133796 -0.002186436 0.006528543 4 6 0.008716120 0.000406474 -0.008520364 5 1 0.000113599 0.000029028 0.000013753 6 1 0.000112428 -0.000031192 0.000017632 7 6 0.000140765 0.000516176 0.000015923 8 1 0.000317831 -0.000071557 -0.000264267 9 6 0.000150009 -0.000506953 0.000007865 10 1 0.000319525 0.000071236 -0.000264131 11 1 -0.001367603 -0.000280508 0.000919346 12 1 -0.001367415 0.000286057 0.000922928 13 6 -0.001895121 -0.000048731 0.001765147 14 1 0.000531311 0.000023958 0.000629527 15 1 0.000000047 0.000069168 -0.000581598 16 6 -0.001916286 0.000053639 0.001776727 17 1 -0.000003649 -0.000064502 -0.000582628 18 1 0.000530695 -0.000033890 0.000630962 19 6 0.003816260 -0.000170397 -0.002685537 20 6 0.003819371 0.000156854 -0.002662778 21 8 0.000167317 -0.000002032 0.002748311 22 8 -0.000316578 0.000365714 0.000787098 23 8 -0.000303470 -0.000377362 0.000775387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152688 RMS 0.003125783 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.004510582 at pt 71 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.12196 # 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 0.346620 0.679831 -1.207310 2 6 0 -1.572933 1.394684 0.229113 3 6 0 -1.582856 -1.390263 0.222270 4 6 0 0.344040 -0.678205 -1.208269 5 1 0 -0.191087 1.381167 -1.846074 6 1 0 -0.196352 -1.376590 -1.847989 7 6 0 -2.358622 0.728130 -0.645099 8 1 0 -2.905381 1.247120 -1.446157 9 6 0 -2.363594 -0.713896 -0.648799 10 1 0 -2.913642 -1.224988 -1.452674 11 1 0 -1.411729 -2.474052 0.124002 12 1 0 -1.394353 2.477757 0.136254 13 6 0 -1.045545 -0.763868 1.455498 14 1 0 -1.700724 -1.122108 2.300848 15 1 0 -0.014570 -1.151651 1.679750 16 6 0 -1.039407 0.758411 1.458944 17 1 0 -0.005100 1.136831 1.683882 18 1 0 -1.690770 1.118093 2.306620 19 6 0 1.393905 1.136331 -0.245919 20 6 0 1.389370 -1.139973 -0.247321 21 8 0 2.016369 -0.003392 0.304282 22 8 0 1.821869 2.219455 0.111384 23 8 0 1.812883 -2.225181 0.108965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.501801 0.000000 3 C 3.170467 2.784973 0.000000 4 C 1.358039 3.168237 2.503277 0.000000 5 H 1.090422 2.493208 3.727719 2.221299 0.000000 6 H 2.221295 3.726833 2.491696 1.090415 2.757762 7 C 2.763466 1.351240 2.416967 3.098277 2.562617 8 H 3.309739 2.145629 3.389470 3.784469 2.746870 9 C 3.098333 2.417020 1.351216 2.765061 3.246928 10 H 3.783893 3.389482 2.145634 3.312280 3.789342 11 H 3.848527 3.873519 1.101608 2.843015 4.498208 12 H 2.840543 1.101618 3.873565 3.845757 2.565148 13 C 3.333607 2.538012 1.483889 3.005652 4.028853 14 H 4.443621 3.262308 2.099116 4.085586 5.073692 15 H 3.438007 3.319136 2.154230 2.948458 4.344854 16 C 3.006019 1.483906 2.538011 3.330438 3.468518 17 H 2.948143 2.154285 3.318408 3.432316 3.543287 18 H 4.085429 2.099148 3.263129 4.440899 4.423022 19 C 1.493141 3.015714 3.932427 2.306702 2.265533 20 C 2.306641 3.927686 3.019484 1.493105 3.377869 21 O 2.353670 3.852708 3.858050 2.353691 3.378446 22 O 2.507141 3.495539 4.963317 3.510256 2.930250 23 O 3.510214 4.957985 3.498710 2.507137 4.565503 6 7 8 9 10 6 H 0.000000 7 C 3.248415 0.000000 8 H 3.792646 1.099996 0.000000 9 C 2.564011 1.442039 2.185154 0.000000 10 H 2.750077 2.185153 2.472130 1.099992 0.000000 11 H 2.563262 3.426673 4.306218 2.145091 2.510341 12 H 4.497601 2.145116 2.510318 3.426717 4.306188 13 C 3.465484 2.891840 3.990322 2.483509 3.487103 14 H 4.420491 3.540454 4.593962 3.050648 3.945970 15 H 3.539573 3.799089 4.886940 3.336418 4.268733 16 C 4.025515 2.483594 3.487163 2.892013 3.990507 17 H 4.339121 3.336204 4.268599 3.798564 4.886286 18 H 5.071242 3.051351 3.946551 3.541663 4.595404 19 C 3.377915 3.795712 4.465054 4.207665 5.058364 20 C 2.265532 4.206599 5.057698 3.798349 4.469453 21 O 3.378471 4.536187 5.371353 4.538419 5.374402 22 O 4.565511 4.502535 5.071318 5.167255 6.060984 23 O 2.930324 5.166441 6.061130 4.505679 5.077316 11 12 13 14 15 11 H 0.000000 12 H 4.951854 0.000000 13 C 2.198113 3.517130 0.000000 14 H 2.578745 4.211693 1.127924 0.000000 15 H 2.474096 4.178371 1.124088 1.797151 0.000000 16 C 3.517031 2.198100 1.522295 2.163907 2.178849 17 H 4.177356 2.474522 2.178839 2.891123 2.288505 18 H 4.212504 2.578185 2.163908 2.240231 2.890389 19 C 4.587296 3.117669 3.529376 4.600358 3.305580 20 C 3.124708 4.580852 2.994972 4.005267 2.384278 21 O 4.229481 4.221061 3.358413 4.365155 2.708342 22 O 5.699590 3.226674 4.350738 5.326205 4.146882 23 O 3.234236 5.692516 3.481264 4.285622 2.638071 16 17 18 19 20 16 C 0.000000 17 H 1.124096 0.000000 18 H 1.127918 1.797119 0.000000 19 C 2.995061 2.383558 4.003874 0.000000 20 C 3.523373 3.295137 4.594424 2.276309 0.000000 21 O 3.354304 2.699952 4.360041 1.410373 1.410393 22 O 3.483887 2.642469 4.286104 1.218186 3.406095 23 O 4.342790 4.133830 5.318153 3.406061 1.218187 21 22 23 21 O 0.000000 22 O 2.239663 0.000000 23 O 2.239621 4.444646 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): 1.1881482 0.8498298 0.6612072 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 467.1128369374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.706332633262E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=3.18D-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=1.90D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.25D-06 Max=4.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.01D-07 Max=8.59D-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=3.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-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 0.007884253 -0.000316940 -0.007569572 2 6 -0.009116181 0.001760302 0.005907812 3 6 -0.009104781 -0.001720971 0.005879653 4 6 0.007882429 0.000289211 -0.007553830 5 1 0.000184296 0.000013846 -0.000073749 6 1 0.000183487 -0.000015799 -0.000070761 7 6 0.000075541 0.000368684 -0.000031782 8 1 0.000248916 -0.000049123 -0.000204941 9 6 0.000082978 -0.000360931 -0.000038570 10 1 0.000250402 0.000048973 -0.000205101 11 1 -0.001309443 -0.000226188 0.000873674 12 1 -0.001309427 0.000231424 0.000876778 13 6 -0.001997981 -0.000036971 0.001807126 14 1 0.000465013 0.000008453 0.000564619 15 1 -0.000033987 0.000069036 -0.000519729 16 6 -0.002016052 0.000041588 0.001816202 17 1 -0.000037411 -0.000064657 -0.000520020 18 1 0.000463881 -0.000017163 0.000565326 19 6 0.003658505 -0.000127228 -0.002623129 20 6 0.003662294 0.000114742 -0.002607235 21 8 0.000165267 -0.000001317 0.002318168 22 8 -0.000147116 0.000284800 0.000709507 23 8 -0.000134882 -0.000293770 0.000699555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009116181 RMS 0.002821664 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 = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004196681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.38726 # 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 0.359448 0.679187 -1.219456 2 6 0 -1.587701 1.397312 0.238656 3 6 0 -1.597609 -1.392828 0.231771 4 6 0 0.356868 -0.677606 -1.220393 5 1 0 -0.187495 1.381997 -1.848575 6 1 0 -0.192779 -1.377459 -1.850441 7 6 0 -2.358541 0.728726 -0.645169 8 1 0 -2.900999 1.246377 -1.450058 9 6 0 -2.363502 -0.714481 -0.648880 10 1 0 -2.909233 -1.224245 -1.456580 11 1 0 -1.437285 -2.478968 0.141015 12 1 0 -1.419903 2.482771 0.153329 13 6 0 -1.049018 -0.763863 1.458540 14 1 0 -1.692654 -1.122345 2.312460 15 1 0 -0.014717 -1.150522 1.670055 16 6 0 -1.042910 0.758414 1.461998 17 1 0 -0.005311 1.135780 1.674187 18 1 0 -1.682724 1.118167 2.318245 19 6 0 1.399934 1.136125 -0.250282 20 6 0 1.395407 -1.139787 -0.251661 21 8 0 2.016635 -0.003394 0.306980 22 8 0 1.821815 2.219805 0.112243 23 8 0 1.812844 -2.225541 0.109812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536372 0.000000 3 C 3.198340 2.790166 0.000000 4 C 1.356795 3.196163 2.537775 0.000000 5 H 1.090357 2.513433 3.743783 2.221014 0.000000 6 H 2.221011 3.742925 2.511850 1.090351 2.759461 7 C 2.778439 1.349945 2.418478 3.111607 2.566786 8 H 3.317438 2.144596 3.390100 3.790535 2.745964 9 C 3.111643 2.418524 1.349924 2.780000 3.251076 10 H 3.789928 3.390109 2.144600 3.319942 3.788670 11 H 3.879829 3.880425 1.101653 2.883977 4.519678 12 H 2.881587 1.101662 3.880464 3.877114 2.595795 13 C 3.352287 2.539483 1.483748 3.026655 4.035337 14 H 4.464423 3.265019 2.100348 4.108453 5.084432 15 H 3.440510 3.318830 2.152421 2.952358 4.338693 16 C 3.027058 1.483763 2.539486 3.349142 3.475699 17 H 2.952067 2.152465 3.318107 3.434842 3.536052 18 H 4.108345 2.100390 3.265840 4.461692 4.434828 19 C 1.493554 3.038625 3.951359 2.306236 2.266037 20 C 2.306189 3.946671 3.042347 1.493525 3.378625 21 O 2.354186 3.867542 3.872846 2.354200 3.379927 22 O 2.507079 3.509598 4.975727 3.509555 2.929856 23 O 3.509524 4.970449 3.512758 2.507073 4.566285 6 7 8 9 10 6 H 0.000000 7 C 3.252572 0.000000 8 H 3.792002 1.100031 0.000000 9 C 2.568137 1.443220 2.185349 0.000000 10 H 2.749132 2.185348 2.470645 1.100028 0.000000 11 H 2.593842 3.428716 4.307223 2.143648 2.508639 12 H 4.519105 2.143669 2.508618 3.428752 4.307190 13 C 3.472607 2.892795 3.991346 2.484256 3.488592 14 H 4.432207 3.552104 4.607330 3.063646 3.961832 15 H 3.532293 3.792802 4.879636 3.329321 4.261397 16 C 4.031989 2.484336 3.488650 2.892955 3.991516 17 H 4.332957 3.329084 4.261238 3.792251 4.878953 18 H 5.081931 3.064346 3.962416 3.553292 4.608744 19 C 3.378661 3.801059 4.466503 4.212728 5.059192 20 C 2.266036 4.211688 5.058561 3.803691 4.470893 21 O 3.379945 4.537042 5.369566 4.539263 5.372597 22 O 4.566292 4.502485 5.068858 5.167806 6.058507 23 O 2.929907 5.167024 6.058690 4.505639 5.074858 11 12 13 14 15 11 H 0.000000 12 H 4.961785 0.000000 13 C 2.197318 3.518773 0.000000 14 H 2.573093 4.211070 1.127811 0.000000 15 H 2.475162 4.180409 1.124287 1.796928 0.000000 16 C 3.518688 2.197305 1.522293 2.163957 2.178188 17 H 4.179422 2.475574 2.178181 2.890268 2.286325 18 H 4.211881 2.572563 2.163958 2.240542 2.889523 19 C 4.612138 3.150847 3.539406 4.607867 3.304192 20 C 3.157806 4.605748 3.006878 4.013868 2.383601 21 O 4.252713 4.244340 3.361939 4.362663 2.701901 22 O 5.718481 3.252626 4.353903 5.325638 4.142310 23 O 3.260143 5.711458 3.485086 4.284532 2.632490 16 17 18 19 20 16 C 0.000000 17 H 1.124295 0.000000 18 H 1.127804 1.796896 0.000000 19 C 3.007001 2.382917 4.012534 0.000000 20 C 3.533438 3.293799 4.601919 2.275917 0.000000 21 O 3.357861 2.693555 4.357561 1.410448 1.410459 22 O 3.487714 2.636886 4.285072 1.218101 3.406040 23 O 4.346001 4.129339 5.317570 3.406018 1.218104 21 22 23 21 O 0.000000 22 O 2.240199 0.000000 23 O 2.240166 4.445355 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): 1.1842658 0.8453336 0.6592334 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 466.6163422702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.724540765418E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=4.83D-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=4.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.79D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.35D-07 Max=1.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.17D-08 Max=2.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007143457 -0.000235306 -0.006716927 2 6 -0.008199638 0.001383848 0.005313244 3 6 -0.008193050 -0.001349703 0.005292049 4 6 0.007143440 0.000210109 -0.006706511 5 1 0.000231715 0.000003244 -0.000135673 6 1 0.000231179 -0.000005016 -0.000133411 7 6 0.000020580 0.000270112 -0.000038733 8 1 0.000197229 -0.000033375 -0.000160035 9 6 0.000026246 -0.000263663 -0.000044123 10 1 0.000198463 0.000033303 -0.000160302 11 1 -0.001225585 -0.000173923 0.000813117 12 1 -0.001225689 0.000178722 0.000815722 13 6 -0.002074430 -0.000028195 0.001806117 14 1 0.000394898 -0.000000174 0.000501105 15 1 -0.000065352 0.000065105 -0.000455141 16 6 -0.002089875 0.000032601 0.001813225 17 1 -0.000068426 -0.000061030 -0.000454916 18 1 0.000393420 -0.000007365 0.000501351 19 6 0.003433043 -0.000089463 -0.002471150 20 6 0.003437369 0.000078024 -0.002460781 21 8 0.000218921 -0.000000951 0.001871912 22 8 0.000030247 0.000209498 0.000609203 23 8 0.000041839 -0.000216401 0.000600659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199638 RMS 0.002548150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004184644 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65257 # 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 0.372293 0.678646 -1.231391 2 6 0 -1.602375 1.399585 0.248152 3 6 0 -1.612273 -1.395040 0.241232 4 6 0 0.369716 -0.677110 -1.232312 5 1 0 -0.182493 1.382514 -1.852340 6 1 0 -0.187792 -1.378016 -1.854166 7 6 0 -2.358568 0.729203 -0.645250 8 1 0 -2.897128 1.245822 -1.453452 9 6 0 -2.363520 -0.714947 -0.648970 10 1 0 -2.905338 -1.223690 -1.459981 11 1 0 -1.463462 -2.483494 0.158364 12 1 0 -1.446075 2.487398 0.170736 13 6 0 -1.052985 -0.763845 1.461872 14 1 0 -1.685265 -1.122729 2.323896 15 1 0 -0.015546 -1.149388 1.660758 16 6 0 -1.046904 0.758405 1.465342 17 1 0 -0.006204 1.134725 1.664899 18 1 0 -1.675366 1.118395 2.329685 19 6 0 1.406133 1.135957 -0.254767 20 6 0 1.401614 -1.139640 -0.256130 21 8 0 2.017034 -0.003395 0.309342 22 8 0 1.822004 2.220094 0.113043 23 8 0 1.813048 -2.225838 0.110600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.570626 0.000000 3 C 3.226035 2.794651 0.000000 4 C 1.355759 3.223907 2.571972 0.000000 5 H 1.090318 2.535434 3.760602 2.220680 0.000000 6 H 2.220676 3.759767 2.533798 1.090315 2.760535 7 C 2.793514 1.348854 2.419756 3.125043 2.572778 8 H 3.325675 2.143709 3.390717 3.797215 2.747188 9 C 3.125059 2.419796 1.348836 2.795049 3.256428 10 H 3.796578 3.390723 2.143713 3.328146 3.789476 11 H 3.911592 3.886600 1.101700 2.925328 4.542007 12 H 2.923013 1.101708 3.886634 3.908932 2.628735 13 C 3.371330 2.540743 1.483634 3.047987 4.043342 14 H 4.485373 3.267667 2.101658 4.131360 5.096618 15 H 3.443350 3.318244 2.150566 2.956574 4.333619 16 C 3.048418 1.483648 2.540750 3.368212 3.484786 17 H 2.956310 2.150601 3.317529 3.437717 3.530361 18 H 4.131289 2.101707 3.268481 4.482635 4.448343 19 C 1.493905 3.061625 3.970231 2.305855 2.266443 20 C 2.305819 3.965591 3.065308 1.493881 3.379133 21 O 2.354616 3.882296 3.887568 2.354623 3.381055 22 O 2.507035 3.523898 4.987974 3.508976 2.929552 23 O 3.508952 4.982743 3.527055 2.507026 4.566785 6 7 8 9 10 6 H 0.000000 7 C 3.257932 0.000000 8 H 3.792835 1.100061 0.000000 9 C 2.574093 1.444164 2.185531 0.000000 10 H 2.750319 2.185529 2.469535 1.100057 0.000000 11 H 2.626727 3.430515 4.308266 2.142347 2.507021 12 H 4.541468 2.142365 2.507001 3.430545 4.308232 13 C 3.481648 2.893735 3.992335 2.485064 3.489971 14 H 4.445649 3.563540 4.620282 3.076401 3.976996 15 H 3.526561 3.786361 4.872253 3.322132 4.253872 16 C 4.039988 2.485139 3.490024 2.893883 3.992492 17 H 4.327893 3.321875 4.253693 3.785791 4.871548 18 H 5.094070 3.077088 3.977570 3.564699 4.621662 19 C 3.379161 3.806691 4.468442 4.218000 5.060558 20 C 2.266441 4.216985 5.059960 3.809320 4.472824 21 O 3.381066 4.538044 5.368145 4.540256 5.371161 22 O 4.566791 4.502770 5.066884 5.168533 6.056551 23 O 2.929585 5.167781 6.056768 4.505936 5.072888 11 12 13 14 15 11 H 0.000000 12 H 4.970938 0.000000 13 C 2.196547 3.520246 0.000000 14 H 2.567178 4.210265 1.127679 0.000000 15 H 2.476588 4.182438 1.124490 1.796781 0.000000 16 C 3.520173 2.196534 1.522266 2.164089 2.177512 17 H 4.181478 2.476989 2.177507 2.889571 2.284136 18 H 4.211074 2.566671 2.164090 2.241154 2.888824 19 C 4.637421 3.184735 3.550120 4.616048 3.303514 20 C 3.191616 4.631085 3.019571 4.023138 2.383883 21 O 4.276393 4.268066 3.366248 4.361004 2.696480 22 O 5.737602 3.279499 4.357613 5.325718 4.138287 23 O 3.286972 5.730628 3.489628 4.284124 2.627830 16 17 18 19 20 16 C 0.000000 17 H 1.124499 0.000000 18 H 1.127672 1.796749 0.000000 19 C 3.019720 2.383236 4.021856 0.000000 20 C 3.544190 3.293181 4.610094 2.275601 0.000000 21 O 3.362201 2.688186 4.355917 1.410512 1.410515 22 O 3.492260 2.632228 4.284721 1.218025 3.405999 23 O 4.349754 4.125398 5.317637 3.405986 1.218029 21 22 23 21 O 0.000000 22 O 2.240642 0.000000 23 O 2.240616 4.445942 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): 1.1804626 0.8406829 0.6571915 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 466.1102956544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000217 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) = -0.741031113114E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=9.49D-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=4.06D-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=1.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.10D-08 Max=2.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.23D-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 0.006493966 -0.000177773 -0.005981085 2 6 -0.007394771 0.001090197 0.004781796 3 6 -0.007391060 -0.001060235 0.004765609 4 6 0.006494770 0.000154880 -0.005974145 5 1 0.000264036 -0.000003531 -0.000180245 6 1 0.000263699 0.000001908 -0.000178554 7 6 -0.000030317 0.000203739 -0.000015764 8 1 0.000159577 -0.000023008 -0.000126550 9 6 -0.000026225 -0.000198414 -0.000019821 10 1 0.000160539 0.000022954 -0.000126799 11 1 -0.001129792 -0.000128003 0.000745633 12 1 -0.001129975 0.000132330 0.000747769 13 6 -0.002133658 -0.000022649 0.001778874 14 1 0.000326517 -0.000004386 0.000442952 15 1 -0.000092637 0.000059490 -0.000392700 16 6 -0.002146930 0.000026991 0.001784565 17 1 -0.000095345 -0.000055720 -0.000392154 18 1 0.000324859 -0.000002089 0.000442946 19 6 0.003177465 -0.000059592 -0.002274507 20 6 0.003182094 0.000049159 -0.002268234 21 8 0.000309224 -0.000000816 0.001448676 22 8 0.000201412 0.000143487 0.000499614 23 8 0.000212553 -0.000148919 0.000492126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394771 RMS 0.002306123 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004334133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91788 # 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 0.385184 0.678186 -1.243145 2 6 0 -1.616972 1.401553 0.257594 3 6 0 -1.626864 -1.396951 0.250645 4 6 0 0.382609 -0.676695 -1.244054 5 1 0 -0.176179 1.382779 -1.857293 6 1 0 -0.181489 -1.378321 -1.859086 7 6 0 -2.358716 0.729592 -0.645286 8 1 0 -2.893641 1.245400 -1.456446 9 6 0 -2.363661 -0.715325 -0.649013 10 1 0 -2.901831 -1.223268 -1.462981 11 1 0 -1.489908 -2.487587 0.175814 12 1 0 -1.472516 2.491591 0.188240 13 6 0 -1.057470 -0.763819 1.465476 14 1 0 -1.678699 -1.123201 2.335106 15 1 0 -0.017109 -1.148275 1.651972 16 6 0 -1.051415 0.758388 1.468957 17 1 0 -0.007830 1.133692 1.656128 18 1 0 -1.668836 1.118718 2.340894 19 6 0 1.412429 1.135823 -0.259286 20 6 0 1.407921 -1.139527 -0.260639 21 8 0 2.017631 -0.003397 0.311323 22 8 0 1.822465 2.220319 0.113753 23 8 0 1.813527 -2.226071 0.111299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604632 0.000000 3 C 3.253604 2.798530 0.000000 4 C 1.354884 3.251521 2.605931 0.000000 5 H 1.090301 2.559099 3.778199 2.220301 0.000000 6 H 2.220298 3.777387 2.557425 1.090298 2.761105 7 C 2.808747 1.347927 2.420843 3.138634 2.580519 8 H 3.334355 2.142942 3.391298 3.804388 2.750300 9 C 3.138632 2.420878 1.347912 2.810260 3.262983 10 H 3.803724 3.391302 2.142947 3.336797 3.791588 11 H 3.943543 3.892075 1.101746 2.966761 4.564990 12 H 2.964515 1.101753 3.892104 3.940937 2.663486 13 C 3.390760 2.541822 1.483536 3.069685 4.052820 14 H 4.506494 3.270206 2.102999 4.154364 5.110157 15 H 3.446666 3.317450 2.148690 2.961272 4.329720 16 C 3.070138 1.483548 2.541832 3.387671 3.495689 17 H 2.961036 2.148718 3.316747 3.441075 3.526261 18 H 4.154323 2.103051 3.271008 4.503753 4.463466 19 C 1.494203 3.084648 3.989019 2.305541 2.266780 20 C 2.305513 3.984424 3.088300 1.494183 3.379453 21 O 2.354955 3.897065 3.902310 2.354958 3.381890 22 O 2.507015 3.538474 5.000126 3.508492 2.929348 23 O 3.508474 4.994936 3.541630 2.507005 4.567065 6 7 8 9 10 6 H 0.000000 7 C 3.264494 0.000000 8 H 3.794970 1.100084 0.000000 9 C 2.581805 1.444930 2.185697 0.000000 10 H 2.753398 2.185695 2.468690 1.100081 0.000000 11 H 2.661437 3.432094 4.309284 2.141190 2.505529 12 H 4.564484 2.141205 2.505511 3.432119 4.309252 13 C 3.492516 2.894621 3.993259 2.485869 3.491221 14 H 4.460714 3.574632 4.632734 3.088770 3.991433 15 H 3.522424 3.779801 4.864810 3.314857 4.246196 16 C 4.049465 2.485937 3.491269 2.894756 3.993402 17 H 4.324014 3.314584 4.245999 3.779216 4.864087 18 H 5.107567 3.089437 3.991990 3.575757 4.634074 19 C 3.379475 3.812552 4.470732 4.223445 5.062315 20 C 2.266777 4.222453 5.061745 3.815181 4.475109 21 O 3.381896 4.539249 5.367038 4.541454 5.370041 22 O 4.567071 4.503408 5.065339 5.169474 6.055027 23 O 2.929366 5.168749 6.055276 4.506586 5.071348 11 12 13 14 15 11 H 0.000000 12 H 4.979224 0.000000 13 C 2.195816 3.521546 0.000000 14 H 2.561198 4.209307 1.127536 0.000000 15 H 2.478293 4.184417 1.124694 1.796714 0.000000 16 C 3.521484 2.195804 1.522223 2.164272 2.176843 17 H 4.183485 2.478688 2.176842 2.889010 2.281989 18 H 4.210110 2.560711 2.164272 2.241948 2.888265 19 C 4.662828 3.218896 3.561438 4.624838 3.303572 20 C 3.225704 4.656546 3.032949 4.033036 2.385135 21 O 4.300278 4.291997 3.371432 4.360334 2.692258 22 O 5.756739 3.306968 4.361910 5.326507 4.134921 23 O 3.314398 5.749811 3.494938 4.284539 2.624222 16 17 18 19 20 16 C 0.000000 17 H 1.124703 0.000000 18 H 1.127529 1.796683 0.000000 19 C 3.033119 2.384523 4.031802 0.000000 20 C 3.555547 3.293307 4.618883 2.275354 0.000000 21 O 3.367414 2.684020 4.355266 1.410562 1.410560 22 O 3.497572 2.628623 4.285192 1.217957 3.405962 23 O 4.354092 4.122116 5.318417 3.405957 1.217962 21 22 23 21 O 0.000000 22 O 2.240990 0.000000 23 O 2.240970 4.446399 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): 1.1767434 0.8358808 0.6550748 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 465.5949079769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000234 0.000000 0.000230 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) = -0.755989744597E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.42D-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=2.03D-08 Max=2.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=3.03D-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 0.005925840 -0.000136035 -0.005348729 2 6 -0.006687435 0.000862247 0.004307947 3 6 -0.006685230 -0.000835711 0.004295280 4 6 0.005926867 0.000115225 -0.005343944 5 1 0.000286477 -0.000007296 -0.000212865 6 1 0.000286284 0.000005791 -0.000211612 7 6 -0.000080360 0.000158349 0.000026557 8 1 0.000132077 -0.000016479 -0.000101298 9 6 -0.000077594 -0.000153973 0.000023659 10 1 0.000132770 0.000016409 -0.000101464 11 1 -0.001031272 -0.000089908 0.000676782 12 1 -0.001031518 0.000093779 0.000678515 13 6 -0.002179270 -0.000019509 0.001737059 14 1 0.000263016 -0.000006226 0.000391576 15 1 -0.000115296 0.000053601 -0.000334967 16 6 -0.002190769 0.000023933 0.001741781 17 1 -0.000117656 -0.000050122 -0.000334253 18 1 0.000261314 0.000000692 0.000391463 19 6 0.002918966 -0.000037774 -0.002065821 20 6 0.002923617 0.000028257 -0.002062364 21 8 0.000416211 -0.000000804 0.001072489 22 8 0.000356076 0.000088325 0.000390475 23 8 0.000366886 -0.000092771 0.000383731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687435 RMS 0.002093934 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004537853 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18320 # 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 0.398133 0.677790 -1.254740 2 6 0 -1.631492 1.403262 0.266968 3 6 0 -1.641379 -1.398603 0.259993 4 6 0 0.395561 -0.676344 -1.255640 5 1 0 -0.168613 1.382847 -1.863383 6 1 0 -0.173930 -1.378430 -1.865149 7 6 0 -2.359003 0.729911 -0.645230 8 1 0 -2.890448 1.245066 -1.459114 9 6 0 -2.363943 -0.715634 -0.648962 10 1 0 -2.898623 -1.222935 -1.465653 11 1 0 -1.516347 -2.491231 0.193172 12 1 0 -1.498950 2.495334 0.205649 13 6 0 -1.062491 -0.763789 1.469337 14 1 0 -1.673055 -1.123724 2.346066 15 1 0 -0.019433 -1.147193 1.643777 16 6 0 -1.056462 0.758369 1.472828 17 1 0 -0.010214 1.132690 1.647953 18 1 0 -1.663233 1.119102 2.351850 19 6 0 1.418777 1.135718 -0.263783 20 6 0 1.414279 -1.139443 -0.265130 21 8 0 2.018471 -0.003398 0.312905 22 8 0 1.823218 2.220480 0.114352 23 8 0 1.814297 -2.226239 0.111887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638424 0.000000 3 C 3.281072 2.801891 0.000000 4 C 1.354137 3.279030 2.639683 0.000000 5 H 1.090299 2.584343 3.796608 2.219890 0.000000 6 H 2.219887 3.795816 2.582643 1.090297 2.761283 7 C 2.824185 1.347137 2.421773 3.152424 2.589987 8 H 3.343402 2.142278 3.391827 3.811965 2.755142 9 C 3.152406 2.421804 1.347124 2.825680 3.270767 10 H 3.811278 3.391830 2.142282 3.345821 3.794897 11 H 3.975472 3.896893 1.101787 3.008033 4.588495 12 H 3.005849 1.101793 3.896920 3.972918 2.699689 13 C 3.410597 2.542747 1.483447 3.091773 4.063753 14 H 4.527812 3.272619 2.104344 4.177512 5.125008 15 H 3.450554 3.316498 2.146806 2.966569 4.327069 16 C 3.092243 1.483457 2.542759 3.407537 3.508355 17 H 2.966363 2.146828 3.315807 3.445012 3.523798 18 H 4.177496 2.104397 3.273405 4.525068 4.480138 19 C 1.494459 3.107638 4.007702 2.305280 2.267068 20 C 2.305259 4.003148 3.111264 1.494442 3.379631 21 O 2.355212 3.911909 3.917129 2.355212 3.382490 22 O 2.507024 3.553330 5.012226 3.508086 2.929241 23 O 3.508073 5.007074 3.556489 2.507013 4.567179 6 7 8 9 10 6 H 0.000000 7 C 3.272285 0.000000 8 H 3.798298 1.100103 0.000000 9 C 2.591248 1.445559 2.185841 0.000000 10 H 2.758211 2.185839 2.468023 1.100100 0.000000 11 H 2.697609 3.433474 4.310234 2.140176 2.504189 12 H 4.588020 2.140188 2.504171 3.433496 4.310204 13 C 3.505157 2.895423 3.994090 2.486621 3.492329 14 H 4.477341 3.585294 4.644632 3.100654 4.005130 15 H 3.519929 3.773149 4.857321 3.307510 4.238399 16 C 4.060402 2.486682 3.492372 2.895545 3.994220 17 H 4.321390 3.307223 4.238189 3.772553 4.856585 18 H 5.122379 3.101298 4.005668 3.586380 4.645929 19 C 3.379649 3.818612 4.473276 4.229047 5.064353 20 C 2.267065 4.228075 5.063809 3.821244 4.477650 21 O 3.382492 4.540709 5.366209 4.542908 5.369204 22 O 4.567185 4.504413 5.064176 5.170661 6.053867 23 O 2.929249 5.169959 6.054142 4.507605 5.070194 11 12 13 14 15 11 H 0.000000 12 H 4.986611 0.000000 13 C 2.195139 3.522682 0.000000 14 H 2.555305 4.208239 1.127384 0.000000 15 H 2.480210 4.186309 1.124900 1.796727 0.000000 16 C 3.522628 2.195128 1.522173 2.164487 2.176193 17 H 4.185405 2.480600 2.176194 2.888564 2.279905 18 H 4.209034 2.554835 2.164485 2.242855 2.887826 19 C 4.688124 3.253007 3.573307 4.634200 3.304377 20 C 3.259745 4.681895 3.046947 4.043541 2.387366 21 O 4.324185 4.315949 3.377552 4.360761 2.689337 22 O 5.775736 3.334769 4.366825 5.328055 4.132278 23 O 3.342157 5.768852 3.501049 4.285875 2.621754 16 17 18 19 20 16 C 0.000000 17 H 1.124908 0.000000 18 H 1.127377 1.796698 0.000000 19 C 3.047132 2.386788 4.042350 0.000000 20 C 3.567457 3.294185 4.628249 2.275165 0.000000 21 O 3.373562 2.681159 4.355714 1.410598 1.410592 22 O 3.503681 2.626156 4.286580 1.217895 3.405924 23 O 4.359048 4.119556 5.319958 3.405924 1.217901 21 22 23 21 O 0.000000 22 O 2.241246 0.000000 23 O 2.241231 4.446729 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): 1.1731104 0.8309318 0.6528784 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 465.0702837682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.769596470477E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=5.69D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-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=3.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.19D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.97D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.86D-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 0.005428632 -0.000105098 -0.004805256 2 6 -0.006063136 0.000684019 0.003885160 3 6 -0.006061505 -0.000660334 0.003874933 4 6 0.005429562 0.000086147 -0.004801763 5 1 0.000302097 -0.000008864 -0.000236635 6 1 0.000302006 0.000007448 -0.000235714 7 6 -0.000131280 0.000126611 0.000079373 8 1 0.000111308 -0.000012444 -0.000081659 9 6 -0.000129562 -0.000123007 0.000077393 10 1 0.000111757 0.000012345 -0.000081726 11 1 -0.000935485 -0.000059487 0.000610025 12 1 -0.000935797 0.000062944 0.000611431 13 6 -0.002211248 -0.000017718 0.001687692 14 1 0.000205869 -0.000006978 0.000346994 15 1 -0.000133292 0.000048123 -0.000282920 16 6 -0.002221298 0.000022324 0.001691779 17 1 -0.000135343 -0.000044915 -0.000282151 18 1 0.000204222 0.000002261 0.000346865 19 6 0.002674212 -0.000022845 -0.001864972 20 6 0.002678653 0.000014159 -0.001863295 21 8 0.000523019 -0.000000859 0.000754757 22 8 0.000488037 0.000044236 0.000287959 23 8 0.000498574 -0.000048069 0.000281731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063136 RMS 0.001908719 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 = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004731902 at pt 71 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 = 3.44851 # 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 0.411149 0.677448 -1.266191 2 6 0 -1.645918 1.404745 0.276251 3 6 0 -1.655802 -1.400030 0.269253 4 6 0 0.408580 -0.676046 -1.267083 5 1 0 -0.159839 1.382768 -1.870564 6 1 0 -0.165161 -1.378393 -1.872307 7 6 0 -2.359455 0.730176 -0.645042 8 1 0 -2.887499 1.244789 -1.461500 9 6 0 -2.364391 -0.715891 -0.648778 10 1 0 -2.895663 -1.222660 -1.468040 11 1 0 -1.542562 -2.494429 0.210287 12 1 0 -1.525163 2.498631 0.222811 13 6 0 -1.068056 -0.763758 1.473443 14 1 0 -1.668399 -1.124279 2.356762 15 1 0 -0.022519 -1.146141 1.636230 16 6 0 -1.062051 0.758350 1.476944 17 1 0 -0.013360 1.131719 1.640428 18 1 0 -1.658617 1.119527 2.362541 19 6 0 1.425148 1.135635 -0.268225 20 6 0 1.420662 -1.139381 -0.269569 21 8 0 2.019579 -0.003400 0.314100 22 8 0 1.824264 2.220582 0.114824 23 8 0 1.815362 -2.226347 0.112347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.672006 0.000000 3 C 3.308442 2.804801 0.000000 4 C 1.353496 3.306438 2.673229 0.000000 5 H 1.090307 2.611078 3.815846 2.219460 0.000000 6 H 2.219457 3.815075 2.609360 1.090306 2.761166 7 C 2.839869 1.346461 2.422569 3.166451 2.601171 8 H 3.352775 2.141702 3.392293 3.819888 2.761611 9 C 3.166420 2.422597 1.346450 2.841348 3.279813 10 H 3.819183 3.392296 2.141706 3.355174 3.799343 11 H 4.007216 3.901101 1.101821 3.048950 4.612431 12 H 3.046825 1.101828 3.901125 4.004712 2.737056 13 C 3.430848 2.543540 1.483362 3.114263 4.076127 14 H 4.549344 3.274903 2.105681 4.200834 5.141139 15 H 3.455082 3.315416 2.144924 2.972551 4.325718 16 C 3.114748 1.483371 2.543553 3.427817 3.522739 17 H 2.972374 2.144940 3.314738 3.449589 3.523002 18 H 4.200841 2.105734 3.275672 4.546598 4.498311 19 C 1.494679 3.130547 4.026256 2.305063 2.267322 20 C 2.305046 4.021742 3.134150 1.494664 3.379704 21 O 2.355402 3.926853 3.932049 2.355399 3.382910 22 O 2.507062 3.568447 5.024294 3.507745 2.929225 23 O 3.507735 5.019179 3.571610 2.507050 4.567173 6 7 8 9 10 6 H 0.000000 7 C 3.281336 0.000000 8 H 3.802758 1.100119 0.000000 9 C 2.602411 1.446080 2.185961 0.000000 10 H 2.764656 2.185959 2.467472 1.100116 0.000000 11 H 2.734953 3.434674 4.311088 2.139298 2.503010 12 H 4.611988 2.139309 2.502994 3.434693 4.311062 13 C 3.519523 2.896123 3.994813 2.487288 3.493289 14 H 4.495478 3.595468 4.655944 3.111986 4.018080 15 H 3.519108 3.766435 4.849803 3.300113 4.230520 16 C 4.072783 2.487343 3.493327 2.896234 3.994930 17 H 4.320071 3.299814 4.230297 3.765830 4.849056 18 H 5.138478 3.112607 4.018598 3.596515 4.657196 19 C 3.379719 3.824867 4.476019 4.234806 5.066609 20 C 2.267318 4.233853 5.066085 3.827502 4.480394 21 O 3.382908 4.542469 5.365644 4.544664 5.368633 22 O 4.567179 4.505797 5.063366 5.172117 6.053023 23 O 2.929224 5.171438 6.053320 4.509006 5.069396 11 12 13 14 15 11 H 0.000000 12 H 4.993106 0.000000 13 C 2.194526 3.523664 0.000000 14 H 2.549608 4.207106 1.127226 0.000000 15 H 2.482282 4.188085 1.125106 1.796821 0.000000 16 C 3.523618 2.194516 1.522124 2.164724 2.175565 17 H 4.187208 2.482667 2.175569 2.888220 2.277882 18 H 4.207891 2.549154 2.164721 2.243834 2.887489 19 C 4.713135 3.286824 3.585690 4.644115 3.305933 20 C 3.293495 4.706958 3.061520 4.054644 2.390583 21 O 4.347971 4.339780 3.384628 4.362341 2.687759 22 O 5.794476 3.362683 4.372373 5.330391 4.130388 23 O 3.370032 5.787636 3.507969 4.288186 2.620471 16 17 18 19 20 16 C 0.000000 17 H 1.125115 0.000000 18 H 1.127219 1.796793 0.000000 19 C 3.061718 2.390037 4.053492 0.000000 20 C 3.579882 3.295816 4.638171 2.275021 0.000000 21 O 3.380667 2.679642 4.357316 1.410621 1.410611 22 O 3.510599 2.624872 4.288941 1.217838 3.405878 23 O 4.364636 4.117750 5.322290 3.405881 1.217844 21 22 23 21 O 0.000000 22 O 2.241418 0.000000 23 O 2.241406 4.446938 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): 1.1695648 0.8258437 0.6505994 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 464.5366537427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.782015970082E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=7.87D-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=3.40D-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=9.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.91D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.71D-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 0.004992846 -0.000081764 -0.004337299 2 6 -0.005508869 0.000542780 0.003507195 3 6 -0.005507218 -0.000521504 0.003498655 4 6 0.004993524 0.000064438 -0.004334553 5 1 0.000312692 -0.000008977 -0.000253304 6 1 0.000312672 0.000007630 -0.000252632 7 6 -0.000184074 0.000103745 0.000136192 8 1 0.000094703 -0.000009919 -0.000065755 9 6 -0.000183119 -0.000100740 0.000134865 10 1 0.000094951 0.000009792 -0.000065733 11 1 -0.000845227 -0.000035864 0.000547206 12 1 -0.000845613 0.000038950 0.000548361 13 6 -0.002227983 -0.000016462 0.001634264 14 1 0.000155508 -0.000007313 0.000308592 15 1 -0.000146884 0.000043256 -0.000236658 16 6 -0.002236845 0.000021311 0.001637930 17 1 -0.000148670 -0.000040300 -0.000235902 18 1 0.000153977 0.000003300 0.000308497 19 6 0.002451171 -0.000013226 -0.001681707 20 6 0.002455246 0.000005277 -0.001681069 21 8 0.000617599 -0.000000929 0.000497814 22 8 0.000594684 0.000010589 0.000195444 23 8 0.000604930 -0.000014067 0.000189598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508869 RMS 0.001747050 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004881468 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.71382 # 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 0.424237 0.677149 -1.277512 2 6 0 -1.660228 1.406027 0.285420 3 6 0 -1.670107 -1.401257 0.278400 4 6 0 0.421670 -0.675792 -1.278397 5 1 0 -0.149905 1.382585 -1.878781 6 1 0 -0.155229 -1.378254 -1.880506 7 6 0 -2.360100 0.730398 -0.644691 8 1 0 -2.884776 1.244550 -1.463623 9 6 0 -2.365035 -0.716104 -0.648430 10 1 0 -2.892935 -1.222424 -1.470161 11 1 0 -1.568382 -2.497198 0.227035 12 1 0 -1.550984 2.501496 0.239603 13 6 0 -1.074154 -0.763728 1.477782 14 1 0 -1.664761 -1.124856 2.367186 15 1 0 -0.026350 -1.145117 1.629371 16 6 0 -1.068172 0.758334 1.481292 17 1 0 -0.017247 1.130776 1.633593 18 1 0 -1.655020 1.119983 2.372961 19 6 0 1.431531 1.135569 -0.272598 20 6 0 1.427056 -1.139336 -0.273941 21 8 0 2.020960 -0.003402 0.314936 22 8 0 1.825596 2.220630 0.115160 23 8 0 1.816714 -2.226402 0.112672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705368 0.000000 3 C 3.335703 2.807310 0.000000 4 C 1.352945 3.333736 2.706557 0.000000 5 H 1.090323 2.639202 3.835912 2.219027 0.000000 6 H 2.219024 3.835163 2.637472 1.090322 2.760845 7 C 2.855842 1.345883 2.423250 3.180755 2.614056 8 H 3.362462 2.141201 3.392693 3.828134 2.769644 9 C 3.180713 2.423276 1.345873 2.857308 3.290145 10 H 3.827417 3.392695 2.141205 3.364846 3.804899 11 H 4.038647 3.904742 1.101850 3.089361 4.636729 12 H 3.087292 1.101856 3.904763 4.036192 2.775343 13 C 3.451513 2.544217 1.483280 3.137155 4.089915 14 H 4.571101 3.277062 2.107000 4.224349 5.158516 15 H 3.460297 3.314227 2.143051 2.979279 4.325699 16 C 3.137654 1.483289 2.544230 3.448511 3.538783 17 H 2.979130 2.143063 3.313561 3.454855 3.523886 18 H 4.224378 2.107054 3.277814 4.568355 4.517924 19 C 1.494872 3.153333 4.044657 2.304882 2.267549 20 C 2.304868 4.040183 3.156913 1.494859 3.379705 21 O 2.355539 3.941892 3.947063 2.355535 3.383195 22 O 2.507124 3.583788 5.036333 3.507459 2.929287 23 O 3.507451 5.031253 3.586956 2.507112 4.567085 6 7 8 9 10 6 H 0.000000 7 C 3.291672 0.000000 8 H 3.808322 1.100130 0.000000 9 C 2.615281 1.446515 2.186054 0.000000 10 H 2.772670 2.186052 2.466996 1.100128 0.000000 11 H 2.773223 3.435709 4.311832 2.138549 2.501993 12 H 4.636318 2.138559 2.501978 3.435728 4.311809 13 C 3.535557 2.896715 3.995421 2.487854 3.494100 14 H 4.515062 3.605116 4.666649 3.122723 4.030281 15 H 3.519972 3.759695 4.842285 3.292701 4.222605 16 C 4.086583 2.487903 3.494135 2.896814 3.995527 17 H 4.320088 3.292391 4.222370 3.759082 4.841530 18 H 5.155826 3.123322 4.030781 3.606125 4.667857 19 C 3.379717 3.831330 4.478942 4.240737 5.069053 20 C 2.267545 4.239801 5.068545 3.833969 4.483321 21 O 3.383192 4.544561 5.365343 4.546754 5.368329 22 O 4.567090 4.507573 5.062893 5.173863 6.052470 23 O 2.929279 5.173204 6.052786 4.510798 5.068938 11 12 13 14 15 11 H 0.000000 12 H 4.998740 0.000000 13 C 2.193980 3.524505 0.000000 14 H 2.544181 4.205946 1.127063 0.000000 15 H 2.484458 4.189719 1.125314 1.796990 0.000000 16 C 3.524466 2.193971 1.522077 2.164979 2.174959 17 H 4.188868 2.484839 2.174965 2.887964 2.275915 18 H 4.206721 2.543741 2.164975 2.244868 2.887243 19 C 4.737733 3.320166 3.598558 4.654569 3.308238 20 C 3.326772 4.731607 3.076632 4.066337 2.394790 21 O 4.371512 4.363367 3.392644 4.365081 2.687514 22 O 5.812873 3.390525 4.378547 5.333525 4.129260 23 O 3.397835 5.806076 3.515688 4.291493 2.620389 16 17 18 19 20 16 C 0.000000 17 H 1.125323 0.000000 18 H 1.127056 1.796964 0.000000 19 C 3.076841 2.394274 4.065222 0.000000 20 C 3.592792 3.298198 4.648635 2.274910 0.000000 21 O 3.388712 2.679460 4.360080 1.410631 1.410619 22 O 3.518311 2.624784 4.292292 1.217785 3.405819 23 O 4.370851 4.116705 5.325424 3.405826 1.217791 21 22 23 21 O 0.000000 22 O 2.241517 0.000000 23 O 2.241507 4.447041 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): 1.1661071 0.8206268 0.6482374 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 463.9944500311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.793393126962E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=9.29D-05 Max=7.86D-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=6.01D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.85D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.20D-09 Max=2.59D-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 0.004610091 -0.000063909 -0.003933258 2 6 -0.005013467 0.000429293 0.003168309 3 6 -0.005011437 -0.000410087 0.003160940 4 6 0.004610465 0.000047996 -0.003930936 5 1 0.000319381 -0.000008252 -0.000264000 6 1 0.000319412 0.000006958 -0.000263516 7 6 -0.000239272 0.000086655 0.000192857 8 1 0.000080510 -0.000008257 -0.000052337 9 6 -0.000238806 -0.000084078 0.000191941 10 1 0.000080610 0.000008112 -0.000052255 11 1 -0.000761616 -0.000017956 0.000489116 12 1 -0.000762086 0.000020711 0.000490083 13 6 -0.002227876 -0.000015270 0.001578012 14 1 0.000111820 -0.000007489 0.000275499 15 1 -0.000156446 0.000038956 -0.000195850 16 6 -0.002235753 0.000020363 0.001581387 17 1 -0.000158008 -0.000036230 -0.000195152 18 1 0.000110438 0.000004083 0.000275458 19 6 0.002251875 -0.000007402 -0.001518979 20 6 0.002255502 0.000000102 -0.001518882 21 8 0.000692655 -0.000001006 0.000298297 22 8 0.000676051 -0.000013805 0.000114394 23 8 0.000685958 0.000010513 0.000108871 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013467 RMS 0.001605375 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004969044 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.97913 # 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 0.437404 0.676889 -1.288716 2 6 0 -1.674393 1.407127 0.294450 3 6 0 -1.684265 -1.402305 0.287409 4 6 0 0.434838 -0.675577 -1.289594 5 1 0 -0.138859 1.382338 -1.887970 6 1 0 -0.144183 -1.378052 -1.889681 7 6 0 -2.360972 0.730583 -0.644150 8 1 0 -2.882293 1.244337 -1.465483 9 6 0 -2.365905 -0.716281 -0.647891 10 1 0 -2.890450 -1.222213 -1.472018 11 1 0 -1.593667 -2.499560 0.243319 12 1 0 -1.576274 2.503951 0.255929 13 6 0 -1.080761 -0.763699 1.482335 14 1 0 -1.662151 -1.125450 2.377332 15 1 0 -0.030889 -1.144118 1.623229 16 6 0 -1.074802 0.758321 1.485855 17 1 0 -0.021841 1.129859 1.627473 18 1 0 -1.652449 1.120465 2.383105 19 6 0 1.437922 1.135515 -0.276898 20 6 0 1.433456 -1.139303 -0.278241 21 8 0 2.022602 -0.003405 0.315459 22 8 0 1.827196 2.220633 0.115357 23 8 0 1.818336 -2.226412 0.112856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.738494 0.000000 3 C 3.362840 2.809458 0.000000 4 C 1.352468 3.360909 2.739648 0.000000 5 H 1.090341 2.668602 3.856785 2.218602 0.000000 6 H 2.218600 3.856060 2.666864 1.090341 2.760396 7 C 2.872151 1.345389 2.423829 3.195378 2.628623 8 H 3.372482 2.140768 3.393024 3.836713 2.779203 9 C 3.195327 2.423852 1.345380 2.873604 3.301777 10 H 3.835988 3.393028 2.140771 3.374853 3.811556 11 H 4.069669 3.907855 1.101871 3.129149 4.661330 12 H 3.127136 1.101877 3.907875 4.067261 2.814335 13 C 3.472584 2.544790 1.483200 3.160443 4.105072 14 H 4.593088 3.279100 2.108297 4.248070 5.177086 15 H 3.466235 3.312947 2.141197 2.986800 4.327027 16 C 3.160955 1.483208 2.544803 3.469610 3.556414 17 H 2.986678 2.141204 3.312292 3.460843 3.526440 18 H 4.248118 2.108349 3.279835 4.590343 4.538900 19 C 1.495041 3.175959 4.062883 2.304731 2.267755 20 C 2.304720 4.058449 3.179515 1.495030 3.379657 21 O 2.355638 3.956996 3.962143 2.355633 3.383386 22 O 2.507207 3.599305 5.048330 3.507218 2.929408 23 O 3.507211 5.043287 3.602476 2.507194 4.566946 6 7 8 9 10 6 H 0.000000 7 C 3.303308 0.000000 8 H 3.814985 1.100139 0.000000 9 C 2.629835 1.446878 2.186124 0.000000 10 H 2.782213 2.186122 2.466572 1.100137 0.000000 11 H 2.812201 3.436595 4.312461 2.137917 2.501128 12 H 4.660952 2.137925 2.501114 3.436612 4.312442 13 C 3.553182 2.897199 3.995918 2.488314 3.494770 14 H 4.536015 3.614217 4.676736 3.132836 4.041730 15 H 3.522514 3.752972 4.834808 3.285320 4.214706 16 C 4.101754 2.488358 3.494801 2.897287 3.996012 17 H 4.321454 3.285000 4.214459 3.752352 4.834047 18 H 5.174375 3.133414 4.042213 3.615188 4.677901 19 C 3.379667 3.838025 4.482057 4.246867 5.071686 20 C 2.267750 4.245945 5.071191 3.840668 4.486440 21 O 3.383380 4.547011 5.365316 4.549201 5.368301 22 O 4.566952 4.509750 5.062756 5.175916 6.052201 23 O 2.929395 5.175277 6.052534 4.512992 5.068818 11 12 13 14 15 11 H 0.000000 12 H 5.003556 0.000000 13 C 2.193501 3.525215 0.000000 14 H 2.539070 4.204792 1.126897 0.000000 15 H 2.486694 4.191197 1.125522 1.797229 0.000000 16 C 3.525182 2.193494 1.522036 2.165249 2.174374 17 H 4.190370 2.487071 2.174382 2.887788 2.273999 18 H 4.205557 2.538644 2.165245 2.245943 2.887075 19 C 4.761820 3.352893 3.611880 4.665549 3.311286 20 C 3.359435 4.755745 3.092248 4.078608 2.399983 21 O 4.394701 4.386603 3.401546 4.368949 2.688553 22 O 5.830857 3.418134 4.385325 5.337447 4.128887 23 O 3.425405 5.824103 3.524169 4.295784 2.621492 16 17 18 19 20 16 C 0.000000 17 H 1.125532 0.000000 18 H 1.126890 1.797206 0.000000 19 C 3.092467 2.399493 4.077528 0.000000 20 C 3.606158 3.301323 4.659627 2.274823 0.000000 21 O 3.397642 2.680563 4.363971 1.410630 1.410616 22 O 3.526785 2.625876 4.296624 1.217735 3.405748 23 O 4.377671 4.116415 5.329349 3.405756 1.217742 21 22 23 21 O 0.000000 22 O 2.241554 0.000000 23 O 2.241547 4.447054 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): 1.1627372 0.8152935 0.6457937 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 463.4442921057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.803851662826E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=7.86D-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=3.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-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=1.80D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.48D-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 0.004272959 -0.000050062 -0.003583166 2 6 -0.004567508 0.000337216 0.002863362 3 6 -0.004564933 -0.000319816 0.002856834 4 6 0.004273069 0.000035371 -0.003581119 5 1 0.000322940 -0.000007149 -0.000269621 6 1 0.000323005 0.000005897 -0.000269275 7 6 -0.000297056 0.000073335 0.000247018 8 1 0.000067593 -0.000007077 -0.000040607 9 6 -0.000296824 -0.000071034 0.000246304 10 1 0.000067598 0.000006926 -0.000040494 11 1 -0.000684804 -0.000004735 0.000435915 12 1 -0.000685363 0.000007193 0.000436745 13 6 -0.002210071 -0.000013939 0.001518953 14 1 0.000074417 -0.000007595 0.000246824 15 1 -0.000162415 0.000035104 -0.000160021 16 6 -0.002217123 0.000019257 0.001522107 17 1 -0.000163790 -0.000032592 -0.000159400 18 1 0.000073194 0.000004709 0.000246842 19 6 0.002074939 -0.000004143 -0.001376005 20 6 0.002078096 -0.000002599 -0.001376163 21 8 0.000744814 -0.000001061 0.000149900 22 8 0.000733888 -0.000030428 0.000045132 23 8 0.000743374 0.000027222 0.000039937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567508 RMS 0.001480329 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 = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004986738 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.24444 # 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 0.450659 0.676659 -1.299818 2 6 0 -1.688385 1.408064 0.303316 3 6 0 -1.698247 -1.403188 0.296255 4 6 0 0.448095 -0.675393 -1.300690 5 1 0 -0.126752 1.382059 -1.898061 6 1 0 -0.132074 -1.377820 -1.899761 7 6 0 -2.362106 0.730740 -0.643397 8 1 0 -2.880085 1.244143 -1.467069 9 6 0 -2.367037 -0.716429 -0.647140 10 1 0 -2.888243 -1.222023 -1.473599 11 1 0 -1.618307 -2.501542 0.259062 12 1 0 -1.600923 2.506024 0.271712 13 6 0 -1.087841 -0.763672 1.487085 14 1 0 -1.660554 -1.126054 2.387195 15 1 0 -0.036089 -1.143144 1.617818 16 6 0 -1.081904 0.758313 1.490614 17 1 0 -0.027093 1.128967 1.622083 18 1 0 -1.650890 1.120966 2.392967 19 6 0 1.444319 1.135468 -0.281124 20 6 0 1.439864 -1.139278 -0.282467 21 8 0 2.024478 -0.003408 0.315721 22 8 0 1.829043 2.220599 0.115416 23 8 0 1.820205 -2.226386 0.112903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.771371 0.000000 3 C 3.389840 2.811278 0.000000 4 C 1.352055 3.387945 2.772491 0.000000 5 H 1.090361 2.699155 3.878431 2.218199 0.000000 6 H 2.218197 3.877731 2.697412 1.090360 2.759884 7 C 2.888851 1.344966 2.424315 3.210369 2.644845 8 H 3.382879 2.140393 3.393289 3.845657 2.790272 9 C 3.210312 2.424336 1.344958 2.890291 3.314715 10 H 3.844927 3.393293 2.140396 3.385240 3.819325 11 H 4.100206 3.910484 1.101886 3.168227 4.686179 12 H 3.166271 1.101892 3.910501 4.097845 2.853838 13 C 3.494047 2.545269 1.483122 3.184114 4.121537 14 H 4.615307 3.281018 2.109562 4.272000 5.196787 15 H 3.472925 3.311594 2.139374 2.995148 4.329697 16 C 3.184639 1.483129 2.545282 3.491101 3.575541 17 H 2.995052 2.139376 3.310949 3.467582 3.530638 18 H 4.272069 2.109614 3.281737 4.612564 4.561150 19 C 1.495193 3.198392 4.080915 2.304603 2.267941 20 C 2.304594 4.076522 3.201923 1.495183 3.379581 21 O 2.355708 3.972122 3.977242 2.355703 3.383510 22 O 2.507305 3.614944 5.060268 3.507013 2.929568 23 O 3.507008 5.055263 3.618118 2.507291 4.566781 6 7 8 9 10 6 H 0.000000 7 C 3.316250 0.000000 8 H 3.822757 1.100145 0.000000 9 C 2.646046 1.447182 2.186171 0.000000 10 H 2.793269 2.186169 2.466187 1.100143 0.000000 11 H 2.851694 3.437341 4.312976 2.137387 2.500404 12 H 4.685835 2.137395 2.500391 3.437357 4.312961 13 C 3.572309 2.897580 3.996308 2.488672 3.495308 14 H 4.558248 3.622754 4.686196 3.142308 4.052426 15 H 3.526705 3.746317 4.827419 3.278024 4.206883 16 C 4.118238 2.488711 3.495336 2.897658 3.996392 17 H 4.324163 3.277693 4.206624 3.745691 4.826653 18 H 5.194059 3.142867 4.052896 3.623691 4.687320 19 C 3.379589 3.844986 4.485393 4.253226 5.074530 20 C 2.267935 4.252318 5.074045 3.847634 4.489783 21 O 3.383502 4.549835 5.365581 4.552023 5.368567 22 O 4.566786 4.512339 5.062964 5.178293 6.052222 23 O 2.929552 5.177674 6.052570 4.515599 5.069045 11 12 13 14 15 11 H 0.000000 12 H 5.007612 0.000000 13 C 2.193086 3.525804 0.000000 14 H 2.534305 4.203667 1.126729 0.000000 15 H 2.488951 4.192509 1.125732 1.797531 0.000000 16 C 3.525776 2.193080 1.522000 2.165532 2.173810 17 H 4.191704 2.489323 2.173820 2.887682 2.272133 18 H 4.204423 2.533892 2.165527 2.247048 2.886976 19 C 4.785324 3.384900 3.625622 4.677034 3.315066 20 C 3.391375 4.779302 3.108325 4.091437 2.406146 21 O 4.417439 4.409390 3.411250 4.373877 2.690798 22 O 5.848373 3.445368 4.392671 5.342130 4.129249 23 O 3.452599 5.841664 3.533361 4.301025 2.623740 16 17 18 19 20 16 C 0.000000 17 H 1.125741 0.000000 18 H 1.126722 1.797510 0.000000 19 C 3.108554 2.405680 4.090390 0.000000 20 C 3.619942 3.305179 4.671125 2.274751 0.000000 21 O 3.407375 2.682872 4.368924 1.410619 1.410604 22 O 3.535967 2.628108 4.301903 1.217688 3.405664 23 O 4.385060 4.116859 5.334038 3.405673 1.217695 21 22 23 21 O 0.000000 22 O 2.241545 0.000000 23 O 2.241539 4.446994 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): 1.1594548 0.8098576 0.6432710 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 462.8869327457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.813495179078E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=9.24D-05 Max=7.85D-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=5.80D-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=1.76D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=2.39D-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 0.003974970 -0.000039184 -0.003278505 2 6 -0.004163214 0.000262252 0.002587897 3 6 -0.004160049 -0.000246450 0.002581997 4 6 0.003974893 0.000025556 -0.003276685 5 1 0.000323940 -0.000005981 -0.000270981 6 1 0.000324032 0.000004768 -0.000270740 7 6 -0.000357317 0.000062494 0.000297488 8 1 0.000055240 -0.000006165 -0.000030063 9 6 -0.000357107 -0.000060335 0.000296821 10 1 0.000055201 0.000006019 -0.000029948 11 1 -0.000614471 0.000004675 0.000387435 12 1 -0.000615114 -0.000002485 0.000388166 13 6 -0.002174671 -0.000012449 0.001456675 14 1 0.000042787 -0.000007623 0.000221758 15 1 -0.000165242 0.000031586 -0.000128681 16 6 -0.002181020 0.000017942 0.001459636 17 1 -0.000166460 -0.000029273 -0.000128142 18 1 0.000041720 0.000005187 0.000221829 19 6 0.001917504 -0.000002557 -0.001250412 20 6 0.001920228 -0.000003706 -0.001250674 21 8 0.000773493 -0.000001103 0.000045211 22 8 0.000770840 -0.000040818 -0.000012625 23 8 0.000779817 0.000037650 -0.000017458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163214 RMS 0.001368957 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004932945 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.50976 # 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 0.464019 0.676457 -1.310837 2 6 0 -1.702174 1.408850 0.311997 3 6 0 -1.712025 -1.403924 0.304916 4 6 0 0.461454 -0.675236 -1.311703 5 1 0 -0.113634 1.381772 -1.908979 6 1 0 -0.118953 -1.377583 -1.910671 7 6 0 -2.363543 0.730871 -0.642413 8 1 0 -2.878205 1.243965 -1.468358 9 6 0 -2.368473 -0.716552 -0.646157 10 1 0 -2.886364 -1.221848 -1.474883 11 1 0 -1.642208 -2.503176 0.274202 12 1 0 -1.624838 2.507747 0.286891 13 6 0 -1.095347 -0.763647 1.492006 14 1 0 -1.659939 -1.126663 2.396769 15 1 0 -0.041891 -1.142197 1.613142 16 6 0 -1.089431 0.758308 1.495545 17 1 0 -0.032945 1.128101 1.617428 18 1 0 -1.650311 1.121481 2.402543 19 6 0 1.450726 1.135426 -0.285280 20 6 0 1.446280 -1.139257 -0.286624 21 8 0 2.026551 -0.003411 0.315779 22 8 0 1.831111 2.220538 0.115341 23 8 0 1.822295 -2.226333 0.112816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803993 0.000000 3 C 3.416695 2.812800 0.000000 4 C 1.351696 3.414836 2.805076 0.000000 5 H 1.090379 2.730737 3.900806 2.217826 0.000000 6 H 2.217823 3.900134 2.728991 1.090379 2.759361 7 C 2.906003 1.344605 2.424718 3.225786 2.662696 8 H 3.393720 2.140070 3.393492 3.855022 2.802854 9 C 3.225722 2.424737 1.344598 2.907429 3.328961 10 H 3.854289 3.393497 2.140073 3.396071 3.828225 11 H 4.130207 3.912668 1.101895 3.206533 4.711225 12 H 3.204634 1.101900 3.912683 4.127893 2.893683 13 C 3.515885 2.545663 1.483046 3.208150 4.139237 14 H 4.637756 3.282816 2.110790 4.296145 5.217545 15 H 3.480388 3.310190 2.137593 3.004351 4.333694 16 C 3.208689 1.483052 2.545675 3.512967 3.596064 17 H 3.004278 2.137590 3.309553 3.475092 3.536440 18 H 4.296234 2.110842 3.283522 4.635016 4.584577 19 C 1.495330 3.220602 4.098734 2.304496 2.268107 20 C 2.304489 4.094381 3.224106 1.495321 3.379491 21 O 2.355760 3.987214 3.992305 2.355754 3.383589 22 O 2.507411 3.630649 5.072127 3.506839 2.929750 23 O 3.506835 5.067160 3.633824 2.507398 4.566607 6 7 8 9 10 6 H 0.000000 7 C 3.330501 0.000000 8 H 3.831661 1.100149 0.000000 9 C 2.663887 1.447436 2.186199 0.000000 10 H 2.805838 2.186198 2.465835 1.100147 0.000000 11 H 2.891528 3.437959 4.313382 2.136948 2.499805 12 H 4.710919 2.136955 2.499794 3.437975 4.313371 13 C 3.592836 2.897869 3.996603 2.488937 3.495729 14 H 4.581662 3.630718 4.695024 3.151128 4.062372 15 H 3.532506 3.739783 4.820175 3.270870 4.199199 16 C 4.135960 2.488971 3.495753 2.897938 3.996677 17 H 4.328202 3.270528 4.198928 3.739151 4.819403 18 H 5.214805 3.151671 4.062831 3.631624 4.696111 19 C 3.379498 3.852254 4.488997 4.259852 5.077623 20 C 2.268101 4.258957 5.077146 3.854904 4.493394 21 O 3.383581 4.553045 5.366164 4.555230 5.369152 22 O 4.566612 4.515353 5.063541 5.181011 6.052553 23 O 2.929730 5.180411 6.052914 4.518629 5.069640 11 12 13 14 15 11 H 0.000000 12 H 5.010969 0.000000 13 C 2.192730 3.526284 0.000000 14 H 2.529899 4.202588 1.126562 0.000000 15 H 2.491192 4.193656 1.125941 1.797886 0.000000 16 C 3.526261 2.192725 1.521970 2.165825 2.173266 17 H 4.192869 2.491560 2.173278 2.887637 2.270320 18 H 4.203337 2.529499 2.165819 2.248172 2.886937 19 C 4.808190 3.416100 3.639741 4.688995 3.319560 20 C 3.422508 4.802221 3.124816 4.104797 2.413250 21 O 4.439634 4.431635 3.421653 4.379774 2.694148 22 O 5.865378 3.472104 4.400536 5.347532 4.130318 23 O 3.479292 5.858715 3.543197 4.307165 2.627074 16 17 18 19 20 16 C 0.000000 17 H 1.125951 0.000000 18 H 1.126555 1.797866 0.000000 19 C 3.125053 2.412806 4.103781 0.000000 20 C 3.634104 3.309749 4.683101 2.274688 0.000000 21 O 3.417807 2.686286 4.374846 1.410601 1.410585 22 O 3.545793 2.631423 4.308076 1.217644 3.405568 23 O 4.392968 4.118009 5.339448 3.405579 1.217650 21 22 23 21 O 0.000000 22 O 2.241499 0.000000 23 O 2.241495 4.446880 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): 1.1562591 0.8043336 0.6406728 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 462.3232024010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.822409699284E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=3.07D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.72D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.33D-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 0.003710514 -0.000030546 -0.003012066 2 6 -0.003794354 0.000201414 0.002338163 3 6 -0.003790636 -0.000187047 0.002332759 4 6 0.003710335 0.000017849 -0.003010468 5 1 0.000322829 -0.000004943 -0.000268845 6 1 0.000322943 0.000003765 -0.000268687 7 6 -0.000419696 0.000053312 0.000343749 8 1 0.000043025 -0.000005407 -0.000020405 9 6 -0.000419350 -0.000051189 0.000343027 10 1 0.000042984 0.000005279 -0.000020308 11 1 -0.000550113 0.000011012 0.000343381 12 1 -0.000550829 -0.000009066 0.000344038 13 6 -0.002122632 -0.000010850 0.001390818 14 1 0.000016384 -0.000007551 0.000199620 15 1 -0.000165367 0.000028312 -0.000101378 16 6 -0.002128374 0.000016462 0.001393594 17 1 -0.000166452 -0.000026185 -0.000100920 18 1 0.000015460 0.000005505 0.000199733 19 6 0.001776452 -0.000002009 -0.001139498 20 6 0.001778806 -0.000003829 -0.001139791 21 8 0.000779922 -0.000001135 -0.000023187 22 8 0.000789880 -0.000046446 -0.000059450 23 8 0.000798268 0.000043292 -0.000063879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794354 RMS 0.001268823 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004811186 at pt 71 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.77507 # 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 0.477501 0.676278 -1.321793 2 6 0 -1.715733 1.409502 0.320473 3 6 0 -1.725569 -1.404525 0.313372 4 6 0 0.474936 -0.675103 -1.322654 5 1 0 -0.099555 1.381499 -1.920651 6 1 0 -0.104869 -1.377362 -1.922336 7 6 0 -2.365325 0.730981 -0.641179 8 1 0 -2.876720 1.243801 -1.469322 9 6 0 -2.370253 -0.716653 -0.644926 10 1 0 -2.884880 -1.221687 -1.475843 11 1 0 -1.665292 -2.504497 0.288692 12 1 0 -1.647942 2.509153 0.301419 13 6 0 -1.103225 -0.763623 1.497070 14 1 0 -1.660264 -1.127271 2.406047 15 1 0 -0.048231 -1.141279 1.609197 16 6 0 -1.097331 0.758306 1.500619 17 1 0 -0.039333 1.127265 1.613501 18 1 0 -1.650669 1.122004 2.411825 19 6 0 1.457145 1.135387 -0.289368 20 6 0 1.452707 -1.139239 -0.290713 21 8 0 2.028776 -0.003414 0.315692 22 8 0 1.833373 2.220457 0.115142 23 8 0 1.824579 -2.226261 0.112604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836359 0.000000 3 C 3.443403 2.814053 0.000000 4 C 1.351384 3.441580 2.837404 0.000000 5 H 1.090395 2.763232 3.923865 2.217488 0.000000 6 H 2.217486 3.923224 2.761485 1.090395 2.758867 7 C 2.923678 1.344298 2.425045 3.241692 2.682152 8 H 3.405092 2.139792 3.393638 3.864881 2.816967 9 C 3.241622 2.425062 1.344291 2.925088 3.344516 10 H 3.864145 3.393643 2.139795 3.407432 3.838290 11 H 4.159634 3.914453 1.101899 3.244024 4.736422 12 H 3.242184 1.101904 3.914466 4.157369 2.933718 13 C 3.538079 2.545981 1.482973 3.232533 4.158091 14 H 4.660431 3.284495 2.111971 4.320503 5.239280 15 H 3.488641 3.308755 2.135867 3.014428 4.338994 16 C 3.233085 1.482978 2.545992 3.535188 3.617875 17 H 3.014376 2.135859 3.308125 3.483391 3.543796 18 H 4.320612 2.112023 3.285188 4.657695 4.609082 19 C 1.495454 3.242561 4.116323 2.304406 2.268252 20 C 2.304399 4.112012 3.246034 1.495446 3.379399 21 O 2.355800 4.002212 4.007271 2.355793 3.383638 22 O 2.507520 3.646362 5.083882 3.506690 2.929933 23 O 3.506686 5.078955 3.649536 2.507507 4.566437 6 7 8 9 10 6 H 0.000000 7 C 3.346063 0.000000 8 H 3.841729 1.100150 0.000000 9 C 2.683334 1.447647 2.186211 0.000000 10 H 2.819939 2.186210 2.465511 1.100148 0.000000 11 H 2.931552 3.438462 4.313689 2.136585 2.499316 12 H 4.736155 2.136593 2.499306 3.438477 4.313682 13 C 3.614655 2.898077 3.996813 2.489118 3.496045 14 H 4.606159 3.638103 4.703214 3.159291 4.071568 15 H 3.539869 3.733427 4.813132 3.263918 4.191721 16 C 4.154838 2.489148 3.496066 2.898137 3.996878 17 H 4.333543 3.263566 4.191437 3.732789 4.812356 18 H 5.236533 3.159821 4.072018 3.638981 4.704267 19 C 3.379405 3.859870 4.492931 4.266784 5.081014 20 C 2.268246 4.265902 5.080545 3.862521 4.497333 21 O 3.383629 4.556650 5.367095 4.558832 5.370084 22 O 4.566443 4.518808 5.064519 5.184090 6.053223 23 O 2.929912 5.183509 6.053597 4.522099 5.070636 11 12 13 14 15 11 H 0.000000 12 H 5.013697 0.000000 13 C 2.192427 3.526665 0.000000 14 H 2.525860 4.201570 1.126397 0.000000 15 H 2.493388 4.194642 1.126148 1.798282 0.000000 16 C 3.526646 2.192424 1.521945 2.166124 2.172745 17 H 4.193872 2.493752 2.172759 2.887642 2.268566 18 H 4.202311 2.525471 2.166117 2.249302 2.886948 19 C 4.830375 3.446423 3.654189 4.701395 3.324743 20 C 3.452761 4.824460 3.141663 4.118647 2.421256 21 O 4.461197 4.453252 3.432637 4.386530 2.698490 22 O 5.881833 3.498228 4.408863 5.353599 4.132058 23 O 3.505371 5.875219 3.553603 4.314138 2.631424 16 17 18 19 20 16 C 0.000000 17 H 1.126158 0.000000 18 H 1.126390 1.798264 0.000000 19 C 3.141909 2.420831 4.117661 0.000000 20 C 3.648595 3.315005 4.695517 2.274630 0.000000 21 O 3.428820 2.690691 4.381626 1.410577 1.410561 22 O 3.556186 2.635750 4.315078 1.217602 3.405464 23 O 4.401338 4.119830 5.345525 3.405475 1.217608 21 22 23 21 O 0.000000 22 O 2.241429 0.000000 23 O 2.241425 4.446727 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): 1.1531489 0.7987358 0.6380030 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 461.7539715462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.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) = -0.830666911449E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=9.21D-05 Max=7.85D-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=5.62D-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=1.68D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-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 0.003474830 -0.000023610 -0.002777808 2 6 -0.003456148 0.000152465 0.002111144 3 6 -0.003451968 -0.000139401 0.002106161 4 6 0.003474631 0.000011738 -0.002776453 5 1 0.000319985 -0.000004141 -0.000263932 6 1 0.000320117 0.000002999 -0.000263835 7 6 -0.000483624 0.000045277 0.000385584 8 1 0.000030732 -0.000004745 -0.000011459 9 6 -0.000483027 -0.000043107 0.000384743 10 1 0.000030719 0.000004644 -0.000011395 11 1 -0.000491219 0.000014884 0.000303430 12 1 -0.000491992 -0.000013161 0.000304033 13 6 -0.002055545 -0.000009225 0.001321308 14 1 -0.000005328 -0.000007363 0.000179869 15 1 -0.000163210 0.000025248 -0.000077724 16 6 -0.002060753 0.000014892 0.001323896 17 1 -0.000164178 -0.000023296 -0.000077340 18 1 -0.000006124 0.000005654 0.000180014 19 6 0.001649014 -0.000002091 -0.001040797 20 6 0.001651057 -0.000003381 -0.001041103 21 8 0.000766391 -0.000001148 -0.000062194 22 8 0.000793952 -0.000048591 -0.000096076 23 8 0.000801687 0.000045459 -0.000100068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474830 RMS 0.001178029 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004628438 at pt 71 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.04039 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491129 0.676118 -1.332709 2 6 0 -1.729037 1.410034 0.328726 3 6 0 -1.738856 -1.405008 0.321605 4 6 0 0.488564 -0.674989 -1.333564 5 1 0 -0.084558 1.381253 -1.933007 6 1 0 -0.089865 -1.377170 -1.934689 7 6 0 -2.367499 0.731072 -0.639679 8 1 0 -2.875710 1.243652 -1.469928 9 6 0 -2.372423 -0.716735 -0.643428 10 1 0 -2.883869 -1.221539 -1.476447 11 1 0 -1.687491 -2.505541 0.302493 12 1 0 -1.670167 2.510280 0.315258 13 6 0 -1.111418 -0.763601 1.502246 14 1 0 -1.661474 -1.127869 2.415020 15 1 0 -0.055040 -1.140396 1.605970 16 6 0 -1.105544 0.758307 1.505806 17 1 0 -0.046188 1.126464 1.610290 18 1 0 -1.651910 1.122526 2.420804 19 6 0 1.463576 1.135347 -0.293392 20 6 0 1.459147 -1.139222 -0.294738 21 8 0 2.031105 -0.003418 0.315517 22 8 0 1.835801 2.220364 0.114829 23 8 0 1.827030 -2.226176 0.112280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868472 0.000000 3 C 3.469967 2.815068 0.000000 4 C 1.351110 3.468181 2.869479 0.000000 5 H 1.090407 2.796529 3.947559 2.217190 0.000000 6 H 2.217188 3.946952 2.794782 1.090407 2.758428 7 C 2.941949 1.344036 2.425304 3.258156 2.703193 8 H 3.417093 2.139555 3.393733 3.875321 2.832650 9 C 3.258079 2.425320 1.344030 2.943344 3.361383 10 H 3.874581 3.393739 2.139558 3.419420 3.849561 11 H 4.188464 3.915884 1.101897 3.280674 4.761725 12 H 3.278894 1.101902 3.915896 4.186248 2.973811 13 C 3.560606 2.546232 1.482901 3.257240 4.178014 14 H 4.683325 3.286052 2.113098 4.345071 5.261910 15 H 3.497693 3.307312 2.134209 3.025387 4.345565 16 C 3.257803 1.482906 2.546242 3.557743 3.640866 17 H 3.025353 2.134198 3.306687 3.492487 3.552653 18 H 4.345199 2.113150 3.286734 4.680595 4.634566 19 C 1.495569 3.264240 4.133666 2.304328 2.268375 20 C 2.304322 4.129398 3.267682 1.495562 3.379311 21 O 2.355832 4.017049 4.022076 2.355825 3.383667 22 O 2.507629 3.662029 5.095513 3.506560 2.930105 23 O 3.506556 5.090627 3.665198 2.507616 4.566280 6 7 8 9 10 6 H 0.000000 7 C 3.362938 0.000000 8 H 3.853003 1.100149 0.000000 9 C 2.704366 1.447821 2.186210 0.000000 10 H 2.835607 2.186209 2.465213 1.100147 0.000000 11 H 2.971635 3.438862 4.313906 2.136288 2.498922 12 H 4.761500 2.136295 2.498913 3.438876 4.313902 13 C 3.637658 2.898213 3.996950 2.489227 3.496270 14 H 4.631638 3.644904 4.710764 3.166794 4.080017 15 H 3.548737 3.727305 4.806351 3.257230 4.184514 16 C 4.174789 2.489253 3.496289 2.898265 3.997007 17 H 4.340157 3.256867 4.184216 3.726660 4.805569 18 H 5.259161 3.167312 4.080460 3.645757 4.711786 19 C 3.379316 3.867880 4.497262 4.274064 5.084763 20 C 2.268369 4.273196 5.084303 3.870531 4.501667 21 O 3.383657 4.560657 5.368410 4.562834 5.371399 22 O 4.566285 4.522721 5.065941 5.187548 6.054266 23 O 2.930082 5.186988 6.054655 4.526026 5.072073 11 12 13 14 15 11 H 0.000000 12 H 5.015868 0.000000 13 C 2.192173 3.526959 0.000000 14 H 2.522187 4.200620 1.126236 0.000000 15 H 2.495510 4.195475 1.126351 1.798708 0.000000 16 C 3.526944 2.192171 1.521924 2.166423 2.172249 17 H 4.194719 2.495869 2.172265 2.887690 2.266881 18 H 4.201354 2.521809 2.166415 2.250422 2.886999 19 C 4.851843 3.475808 3.668912 4.714189 3.330582 20 C 3.482075 4.845985 3.158804 4.132940 2.430113 21 O 4.482047 4.474158 3.444075 4.394023 2.703698 22 O 5.897710 3.523640 4.417587 5.360268 4.134427 23 O 3.530734 5.891147 3.564493 4.321869 2.636705 16 17 18 19 20 16 C 0.000000 17 H 1.126362 0.000000 18 H 1.126230 1.798692 0.000000 19 C 3.159058 2.429706 4.131982 0.000000 20 C 3.663361 3.320918 4.708327 2.274574 0.000000 21 O 3.440287 2.695962 4.389143 1.410548 1.410531 22 O 3.567063 2.641004 4.322835 1.217561 3.405353 23 O 4.410107 4.122278 5.352206 3.405365 1.217568 21 22 23 21 O 0.000000 22 O 2.241344 0.000000 23 O 2.241341 4.446549 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): 1.1501235 0.7930782 0.6352660 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 461.1801393722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000283 0.000000 0.000138 Rot= 1.000000 0.000000 0.000024 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) = -0.838327501111E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=4.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=2.28D-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 0.003263976 -0.000017990 -0.002570765 2 6 -0.003145131 0.000113603 0.001904522 3 6 -0.003140586 -0.000101730 0.001899906 4 6 0.003263822 0.000006855 -0.002569662 5 1 0.000315739 -0.000003624 -0.000256889 6 1 0.000315888 0.000002518 -0.000256841 7 6 -0.000548294 0.000038083 0.000422887 8 1 0.000018289 -0.000004148 -0.000003143 9 6 -0.000547403 -0.000035811 0.000421911 10 1 0.000018323 0.000004082 -0.000003117 11 1 -0.000437350 0.000016804 0.000267291 12 1 -0.000438162 -0.000015283 0.000267850 13 6 -0.001975437 -0.000007636 0.001248434 14 1 -0.000022841 -0.000007055 0.000162100 15 1 -0.000159160 0.000022359 -0.000057399 16 6 -0.001980166 0.000013297 0.001250832 17 1 -0.000160026 -0.000020572 -0.000057081 18 1 -0.000023524 0.000005639 0.000162266 19 6 0.001532958 -0.000002530 -0.000952292 20 6 0.001534753 -0.000002617 -0.000952621 21 8 0.000735734 -0.000001143 -0.000077990 22 8 0.000785783 -0.000048323 -0.000123332 23 8 0.000792817 0.000045223 -0.000126867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263976 RMS 0.001095184 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004394199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30571 # 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 0.504925 0.675974 -1.343605 2 6 0 -1.742061 1.410462 0.336740 3 6 0 -1.751860 -1.405387 0.329599 4 6 0 0.502360 -0.674892 -1.344456 5 1 0 -0.068683 1.381043 -1.945983 6 1 0 -0.073983 -1.377015 -1.947663 7 6 0 -2.370111 0.731149 -0.637898 8 1 0 -2.875259 1.243514 -1.470141 9 6 0 -2.375029 -0.716800 -0.641651 10 1 0 -2.883416 -1.221401 -1.476660 11 1 0 -1.708747 -2.506346 0.315578 12 1 0 -1.691454 2.511164 0.328379 13 6 0 -1.119861 -0.763580 1.507500 14 1 0 -1.663504 -1.128450 2.423679 15 1 0 -0.062245 -1.139553 1.603437 16 6 0 -1.114007 0.758311 1.511070 17 1 0 -0.053438 1.125701 1.607771 18 1 0 -1.653969 1.123039 2.429471 19 6 0 1.470020 1.135308 -0.297352 20 6 0 1.465599 -1.139205 -0.298699 21 8 0 2.033488 -0.003421 0.315309 22 8 0 1.838370 2.220263 0.114416 23 8 0 1.829621 -2.226086 0.111856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.900341 0.000000 3 C 3.496392 2.815875 0.000000 4 C 1.350869 3.494645 2.901308 0.000000 5 H 1.090416 2.830527 3.971844 2.216933 0.000000 6 H 2.216932 3.971273 2.828781 1.090416 2.758064 7 C 2.960895 1.343812 2.425504 3.275250 2.725806 8 H 3.429834 2.139352 3.393784 3.886437 2.849949 9 C 3.275164 2.425518 1.343807 2.962273 3.379565 10 H 3.885691 3.393790 2.139354 3.432146 3.862085 11 H 4.216680 3.917006 1.101892 3.316463 4.787093 12 H 3.314745 1.101896 3.917017 4.214516 3.013848 13 C 3.583441 2.546423 1.482832 3.282243 4.198920 14 H 4.706428 3.287485 2.114161 4.369842 5.285353 15 H 3.507545 3.305885 2.132635 3.037229 4.353369 16 C 3.282817 1.482836 2.546433 3.580606 3.664929 17 H 3.037210 2.132618 3.305264 3.502384 3.562948 18 H 4.369988 2.114213 3.288158 4.703704 4.660933 19 C 1.495674 3.285613 4.150749 2.304261 2.268475 20 C 2.304256 4.146524 3.289020 1.495668 3.379233 21 O 2.355860 4.031661 4.036653 2.355853 3.383682 22 O 2.507733 3.677594 5.106995 3.506445 2.930253 23 O 3.506442 5.102152 3.680756 2.507721 4.566140 6 7 8 9 10 6 H 0.000000 7 C 3.381131 0.000000 8 H 3.865534 1.100146 0.000000 9 C 2.726971 1.447962 2.186197 0.000000 10 H 2.852889 2.186196 2.464938 1.100145 0.000000 11 H 3.011661 3.439170 4.314046 2.136046 2.498608 12 H 4.786911 2.136053 2.498601 3.439184 4.314044 13 C 3.661737 2.898288 3.997024 2.489274 3.496417 14 H 4.658004 3.651117 4.717669 3.173637 4.087722 15 H 3.559050 3.721472 4.799889 3.250863 4.177642 16 C 4.195725 2.489296 3.496433 2.898333 3.997073 17 H 4.348003 3.250489 4.177332 3.720820 4.799102 18 H 5.282607 3.174144 4.088159 3.651949 4.718665 19 C 3.379237 3.876329 4.502066 4.281735 5.088934 20 C 2.268468 4.280882 5.088485 3.878977 4.506470 21 O 3.383672 4.565071 5.370147 4.567242 5.373134 22 O 4.566145 4.527113 5.067856 5.191408 6.055728 23 O 2.930229 5.190868 6.056132 4.530430 5.074001 11 12 13 14 15 11 H 0.000000 12 H 5.017555 0.000000 13 C 2.191962 3.527179 0.000000 14 H 2.518876 4.199744 1.126082 0.000000 15 H 2.497533 4.196168 1.126548 1.799153 0.000000 16 C 3.527166 2.191961 1.521907 2.166719 2.171779 17 H 4.195424 2.497889 2.171796 2.887770 2.265275 18 H 4.200474 2.518508 2.166710 2.251516 2.887081 19 C 4.872565 3.504203 3.683851 4.727323 3.337039 20 C 3.510396 4.866765 3.176170 4.147619 2.439760 21 O 4.502105 4.494274 3.455832 4.402120 2.709643 22 O 5.912981 3.548248 4.426640 5.367467 4.137377 23 O 3.555291 5.906469 3.575778 4.330272 2.642825 16 17 18 19 20 16 C 0.000000 17 H 1.126559 0.000000 18 H 1.126076 1.799138 0.000000 19 C 3.176431 2.439367 4.146688 0.000000 20 C 3.678342 3.327447 4.721479 2.274518 0.000000 21 O 3.452073 2.701969 4.397264 1.410515 1.410499 22 O 3.578335 2.647096 4.331260 1.217523 3.405238 23 O 4.419205 4.125306 5.359419 3.405250 1.217529 21 22 23 21 O 0.000000 22 O 2.241250 0.000000 23 O 2.241248 4.446358 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): 1.1471821 0.7873747 0.6324665 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 460.6026442417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000282 0.000000 0.000128 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.845444165880E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.03D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.64D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.25D-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 0.003074746 -0.000013388 -0.002386899 2 6 -0.002858932 0.000083269 0.001716561 3 6 -0.002854137 -0.000072493 0.001712279 4 6 0.003074682 0.000002918 -0.002386060 5 1 0.000310398 -0.000003404 -0.000248296 6 1 0.000310560 0.000002335 -0.000248284 7 6 -0.000612743 0.000031550 0.000455622 8 1 0.000005748 -0.000003598 0.000004565 9 6 -0.000611535 -0.000029137 0.000454511 10 1 0.000005841 0.000003571 0.000004551 11 1 -0.000388171 0.000017211 0.000234718 12 1 -0.000389006 -0.000015876 0.000235242 13 6 -0.001884582 -0.000006140 0.001172819 14 1 -0.000036599 -0.000006636 0.000146017 15 1 -0.000153581 0.000019640 -0.000040144 16 6 -0.001888876 0.000011739 0.001175018 17 1 -0.000154357 -0.000018010 -0.000039882 18 1 -0.000037185 0.000005472 0.000146194 19 6 0.001426585 -0.000003137 -0.000872457 20 6 0.001428187 -0.000001711 -0.000872805 21 8 0.000691034 -0.000001127 -0.000075978 22 8 0.000767807 -0.000046499 -0.000142105 23 8 0.000774115 0.000043449 -0.000145187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074746 RMS 0.001019316 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004121606 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57103 # 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 0.518914 0.675844 -1.354500 2 6 0 -1.754784 1.410799 0.344501 3 6 0 -1.764560 -1.405678 0.337340 4 6 0 0.516349 -0.674810 -1.355348 5 1 0 -0.051967 1.380874 -1.959519 6 1 0 -0.057257 -1.376904 -1.961201 7 6 0 -2.373206 0.731211 -0.635823 8 1 0 -2.875459 1.243389 -1.469927 9 6 0 -2.378117 -0.716851 -0.639580 10 1 0 -2.883608 -1.221274 -1.476447 11 1 0 -1.729011 -2.506946 0.327926 12 1 0 -1.711754 2.511840 0.340764 13 6 0 -1.128491 -0.763560 1.512795 14 1 0 -1.666282 -1.129006 2.432015 15 1 0 -0.069773 -1.138755 1.601566 16 6 0 -1.122657 0.758318 1.516375 17 1 0 -0.061007 1.124983 1.605913 18 1 0 -1.656773 1.123535 2.437815 19 6 0 1.476475 1.135268 -0.301248 20 6 0 1.472061 -1.139187 -0.302596 21 8 0 2.035872 -0.003425 0.315119 22 8 0 1.841053 2.220160 0.113918 23 8 0 1.832324 -2.225993 0.111348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.931973 0.000000 3 C 3.522685 2.816503 0.000000 4 C 1.350656 3.520979 2.932900 0.000000 5 H 1.090422 2.865133 3.996674 2.216718 0.000000 6 H 2.216717 3.996141 2.863390 1.090421 2.757783 7 C 2.980590 1.343622 2.425653 3.293044 2.749979 8 H 3.443428 2.139179 3.393797 3.898329 2.868922 9 C 3.292947 2.425666 1.343618 2.981949 3.399068 10 H 3.897574 3.393804 2.139181 3.445721 3.875916 11 H 4.244276 3.917866 1.101882 3.351384 4.812487 12 H 3.349729 1.101887 3.917875 4.242166 3.053733 13 C 3.606552 2.546565 1.482766 3.307510 4.220719 14 H 4.729721 3.288793 2.115152 4.394802 5.309527 15 H 3.518188 3.304497 2.131154 3.049938 4.362359 16 C 3.308093 1.482769 2.546574 3.603746 3.689958 17 H 3.049932 2.131133 3.303879 3.513070 3.574615 18 H 4.394963 2.115205 3.289458 4.727006 4.688089 19 C 1.495772 3.306651 4.167554 2.304203 2.268550 20 C 2.304198 4.163375 3.310023 1.495767 3.379166 21 O 2.355886 4.045982 4.050937 2.355879 3.383686 22 O 2.507831 3.693003 5.118307 3.506342 2.930370 23 O 3.506339 5.113507 3.696155 2.507820 4.566019 6 7 8 9 10 6 H 0.000000 7 C 3.400646 0.000000 8 H 3.879374 1.100142 0.000000 9 C 2.751135 1.448075 2.186175 0.000000 10 H 2.871840 2.186174 2.464685 1.100141 0.000000 11 H 3.051534 3.439399 4.314120 2.135849 2.498361 12 H 4.812352 2.135855 2.498355 3.439412 4.314120 13 C 3.686785 2.898313 3.997045 2.489271 3.496499 14 H 4.685163 3.656744 4.723929 3.179824 4.094688 15 H 3.570739 3.715977 4.793803 3.244872 4.171168 16 C 4.217556 2.489290 3.496513 2.898352 3.997088 17 H 4.357036 3.244488 4.170845 3.715319 4.793010 18 H 5.306787 3.180322 4.095120 3.657557 4.724902 19 C 3.379170 3.885260 4.507419 4.289836 5.093595 20 C 2.268544 4.288998 5.093158 3.887904 4.511820 21 O 3.383676 4.569896 5.372346 4.572060 5.375328 22 O 4.566024 4.532004 5.070319 5.195690 6.057653 23 O 2.930346 5.195171 6.058074 4.535330 5.076472 11 12 13 14 15 11 H 0.000000 12 H 5.018832 0.000000 13 C 2.191788 3.527336 0.000000 14 H 2.515918 4.198946 1.125936 0.000000 15 H 2.499436 4.196732 1.126737 1.799605 0.000000 16 C 3.527326 2.191788 1.521893 2.167006 2.171338 17 H 4.195998 2.499787 2.171357 2.887874 2.263759 18 H 4.199672 2.515558 2.166996 2.252568 2.887185 19 C 4.892517 3.531563 3.698939 4.740736 3.344064 20 C 3.537681 4.886777 3.193684 4.162619 2.450120 21 O 4.521297 4.513527 3.467771 4.410683 2.716185 22 O 5.927621 3.571971 4.435949 5.375116 4.140853 23 O 3.578959 5.921164 3.587365 4.339253 2.649681 16 17 18 19 20 16 C 0.000000 17 H 1.126748 0.000000 18 H 1.125930 1.799592 0.000000 19 C 3.193952 2.449739 4.161712 0.000000 20 C 3.693473 3.334543 4.734910 2.274460 0.000000 21 O 3.464040 2.708572 4.405850 1.410480 1.410465 22 O 3.589908 2.653921 4.340262 1.217486 3.405122 23 O 4.428557 4.128858 5.367084 3.405134 1.217492 21 22 23 21 O 0.000000 22 O 2.241154 0.000000 23 O 2.241152 4.446163 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): 1.1443242 0.7816391 0.6296097 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 460.0224913268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000280 0.000000 0.000118 Rot= 1.000000 0.000000 0.000033 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) = -0.852064076766E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.64D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-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 0.002904578 -0.000009592 -0.002222986 2 6 -0.002596051 0.000060068 0.001545979 3 6 -0.002591104 -0.000050299 0.001542004 4 6 0.002904610 -0.000000277 -0.002222384 5 1 0.000304253 -0.000003470 -0.000238650 6 1 0.000304424 0.000002438 -0.000238661 7 6 -0.000675810 0.000025601 0.000483776 8 1 -0.000006759 -0.000003086 0.000011661 9 6 -0.000674299 -0.000023026 0.000482555 10 1 -0.000006607 0.000003100 0.000011611 11 1 -0.000343446 0.000016500 0.000205510 12 1 -0.000344289 -0.000015332 0.000206005 13 6 -0.001785384 -0.000004778 0.001095339 14 1 -0.000046998 -0.000006121 0.000131414 15 1 -0.000146814 0.000017098 -0.000025742 16 6 -0.001789285 0.000010262 0.001097339 17 1 -0.000147507 -0.000015615 -0.000025531 18 1 -0.000047499 0.000005175 0.000131595 19 6 0.001328657 -0.000003808 -0.000800131 20 6 0.001330095 -0.000000769 -0.000800501 21 8 0.000635386 -0.000001092 -0.000060835 22 8 0.000742135 -0.000043770 -0.000153359 23 8 0.000747714 0.000040790 -0.000156009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904610 RMS 0.000949780 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= -0.0000001478 Current lowest Hessian eigenvalue = 0.0000003221 Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003829026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.83634 # 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 0.533116 0.675726 -1.365413 2 6 0 -1.767184 1.411062 0.351997 3 6 0 -1.776935 -1.405894 0.344817 4 6 0 0.530551 -0.674739 -1.366258 5 1 0 -0.034442 1.380747 -1.973563 6 1 0 -0.039723 -1.376837 -1.975247 7 6 0 -2.376826 0.731263 -0.633444 8 1 0 -2.876395 1.243274 -1.469253 9 6 0 -2.381728 -0.716888 -0.637207 10 1 0 -2.884534 -1.221155 -1.475777 11 1 0 -1.748245 -2.507378 0.339527 12 1 0 -1.731029 2.512343 0.352402 13 6 0 -1.137239 -0.763541 1.518093 14 1 0 -1.669722 -1.129529 2.440015 15 1 0 -0.077545 -1.138008 1.600313 16 6 0 -1.131424 0.758326 1.521682 17 1 0 -0.068820 1.124315 1.604671 18 1 0 -1.660239 1.124007 2.445826 19 6 0 1.482936 1.135227 -0.305079 20 6 0 1.478529 -1.139169 -0.306429 21 8 0 2.038208 -0.003430 0.314993 22 8 0 1.843823 2.220058 0.113354 23 8 0 1.835113 -2.225902 0.110775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963376 0.000000 3 C 3.548854 2.816982 0.000000 4 C 1.350467 3.547189 2.964263 0.000000 5 H 1.090423 2.900266 4.022006 2.216542 0.000000 6 H 2.216542 4.021513 2.898525 1.090423 2.757590 7 C 3.001104 1.343460 2.425758 3.311601 2.775700 8 H 3.457984 2.139031 3.393781 3.911095 2.889623 9 C 3.311491 2.425770 1.343456 3.002443 3.419893 10 H 3.910328 3.393788 2.139033 3.460256 3.891106 11 H 4.271250 3.918505 1.101870 3.385436 4.837873 12 H 3.383844 1.101875 3.918513 4.269195 3.093384 13 C 3.629901 2.546666 1.482702 3.333000 4.243323 14 H 4.753180 3.289972 2.116065 4.419926 5.334351 15 H 3.529598 3.303169 2.129779 3.063485 4.372478 16 C 3.333591 1.482706 2.546673 3.627124 3.715846 17 H 3.063488 2.129754 3.302552 3.524522 3.587575 18 H 4.420102 2.116118 3.290632 4.750477 4.715944 19 C 1.495864 3.327329 4.184068 2.304151 2.268602 20 C 2.304148 4.179935 3.330663 1.495859 3.379111 21 O 2.355911 4.059946 4.064863 2.355905 3.383683 22 O 2.507921 3.708206 5.129425 3.506250 2.930452 23 O 3.506247 5.124669 3.711345 2.507910 4.565919 6 7 8 9 10 6 H 0.000000 7 C 3.421487 0.000000 8 H 3.894576 1.100137 0.000000 9 C 2.776846 1.448164 2.186146 0.000000 10 H 2.892517 2.186145 2.464452 1.100135 0.000000 11 H 3.091173 3.439561 4.314140 2.135688 2.498169 12 H 4.837787 2.135695 2.498164 3.439574 4.314142 13 C 3.712694 2.898297 3.997025 2.489226 3.496528 14 H 4.713025 3.661789 4.729549 3.185361 4.100926 15 H 3.583727 3.710867 4.788141 3.239305 4.165144 16 C 4.240194 2.489242 3.496539 2.898331 3.997061 17 H 4.367198 3.238911 4.164809 3.710201 4.787341 18 H 5.331621 3.185852 4.101354 3.662586 4.730503 19 C 3.379115 3.894712 4.513396 4.298404 5.098810 20 C 2.268596 4.297583 5.098388 3.897348 4.517789 21 O 3.383673 4.575132 5.375046 4.577286 5.378020 22 O 4.565924 4.537411 5.073382 5.200412 6.060086 23 O 2.930428 5.199915 6.060526 4.540743 5.079540 11 12 13 14 15 11 H 0.000000 12 H 5.019767 0.000000 13 C 2.191646 3.527441 0.000000 14 H 2.513302 4.198228 1.125800 0.000000 15 H 2.501198 4.197183 1.126914 1.800055 0.000000 16 C 3.527433 2.191647 1.521883 2.167279 2.170927 17 H 4.196457 2.501547 2.170948 2.887992 2.262343 18 H 4.198952 2.512949 2.167269 2.253563 2.887303 19 C 4.911682 3.557851 3.714108 4.754357 3.351599 20 C 3.563892 4.906003 3.211265 4.177863 2.461104 21 O 4.539558 4.531849 3.479753 4.419566 2.723183 22 O 5.941613 3.594737 4.445435 5.383130 4.144793 23 O 3.601668 5.935210 3.599156 4.348708 2.657160 16 17 18 19 20 16 C 0.000000 17 H 1.126926 0.000000 18 H 1.125793 1.800043 0.000000 19 C 3.211540 2.460734 4.176979 0.000000 20 C 3.708683 3.342148 4.748551 2.274400 0.000000 21 O 3.476051 2.715629 4.414756 1.410444 1.410429 22 O 3.601685 2.661368 4.349736 1.217450 3.405006 23 O 4.438087 4.132873 5.375113 3.405018 1.217456 21 22 23 21 O 0.000000 22 O 2.241058 0.000000 23 O 2.241057 4.445970 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): 1.1415497 0.7758857 0.6267017 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 459.4407821568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000275 0.000000 0.000109 Rot= 1.000000 0.000000 0.000037 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) = -0.858230676580E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=7.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.64D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.18D-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 0.002751406 -0.000006408 -0.002076413 2 6 -0.002355578 0.000042728 0.001391799 3 6 -0.002350564 -0.000033883 0.001388109 4 6 0.002751527 -0.000002914 -0.002076017 5 1 0.000297554 -0.000003796 -0.000228372 6 1 0.000297728 0.000002802 -0.000228396 7 6 -0.000736237 0.000020211 0.000507405 8 1 -0.000019047 -0.000002608 0.000018131 9 6 -0.000734456 -0.000017467 0.000506100 10 1 -0.000018839 0.000002665 0.000018049 11 1 -0.000303013 0.000015017 0.000179494 12 1 -0.000303851 -0.000013998 0.000179963 13 6 -0.001680277 -0.000003572 0.001017033 14 1 -0.000054398 -0.000005538 0.000118144 15 1 -0.000139170 0.000014747 -0.000014005 16 6 -0.001683814 0.000008899 0.001018834 17 1 -0.000139790 -0.000013403 -0.000013839 18 1 -0.000054824 0.000004776 0.000118324 19 6 0.001238310 -0.000004493 -0.000734467 20 6 0.001239601 0.000000170 -0.000734854 21 8 0.000571724 -0.000001042 -0.000036590 22 8 0.000710570 -0.000040621 -0.000158092 23 8 0.000715439 0.000037726 -0.000160340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751527 RMS 0.000886159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003541189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.10166 # 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 0.547549 0.675617 -1.376356 2 6 0 -1.779245 1.411262 0.359221 3 6 0 -1.788970 -1.406049 0.352021 4 6 0 0.544985 -0.674679 -1.377198 5 1 0 -0.016144 1.380661 -1.988062 6 1 0 -0.021414 -1.376813 -1.989751 7 6 0 -2.381008 0.731304 -0.630756 8 1 0 -2.878148 1.243171 -1.468092 9 6 0 -2.385899 -0.716914 -0.634525 10 1 0 -2.886272 -1.221045 -1.474623 11 1 0 -1.766423 -2.507674 0.350380 12 1 0 -1.749252 2.512706 0.363291 13 6 0 -1.146035 -0.763523 1.523353 14 1 0 -1.673729 -1.130014 2.447673 15 1 0 -0.085483 -1.137316 1.599620 16 6 0 -1.140238 0.758336 1.526951 17 1 0 -0.076796 1.123699 1.603987 18 1 0 -1.664269 1.124447 2.453495 19 6 0 1.489398 1.135185 -0.308843 20 6 0 1.484998 -1.139150 -0.310195 21 8 0 2.040444 -0.003434 0.314974 22 8 0 1.846653 2.219960 0.112742 23 8 0 1.837961 -2.225815 0.110153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.994557 0.000000 3 C 3.574904 2.817337 0.000000 4 C 1.350299 3.573283 2.995405 0.000000 5 H 1.090423 2.935848 4.047797 2.216403 0.000000 6 H 2.216403 4.047345 2.934110 1.090422 2.757480 7 C 3.022493 1.343322 2.425828 3.330976 2.802950 8 H 3.473605 2.138905 3.393742 3.924824 2.912102 9 C 3.330851 2.425839 1.343318 3.023810 3.442038 10 H 3.924042 3.393748 2.138907 3.475850 3.907702 11 H 4.297607 3.918966 1.101856 3.418626 4.863223 12 H 3.417098 1.101860 3.918973 4.295608 3.132739 13 C 3.653445 2.546732 1.482642 3.358667 4.266640 14 H 4.776775 3.291025 2.116893 4.445185 5.359742 15 H 3.541735 3.301919 2.128519 3.077819 4.383661 16 C 3.359264 1.482645 2.546739 3.650697 3.742485 17 H 3.077829 2.128490 3.301301 3.536700 3.601740 18 H 4.445373 2.116947 3.291680 4.774083 4.744407 19 C 1.495950 3.347620 4.200275 2.304106 2.268632 20 C 2.304103 4.196189 3.350915 1.495946 3.379070 21 O 2.355938 4.073494 4.078372 2.355932 3.383674 22 O 2.508003 3.723155 5.140327 3.506166 2.930497 23 O 3.506164 5.135615 3.726278 2.507992 4.565839 6 7 8 9 10 6 H 0.000000 7 C 3.443648 0.000000 8 H 3.911185 1.100130 0.000000 9 C 2.804085 1.448232 2.186110 0.000000 10 H 2.914967 2.186109 2.464238 1.100129 0.000000 11 H 3.130513 3.439669 4.314117 2.135558 2.498022 12 H 4.863187 2.135565 2.498018 3.439681 4.314121 13 C 3.739358 2.898250 3.996971 2.489151 3.496514 14 H 4.741496 3.666262 4.734538 3.190264 4.106453 15 H 3.597922 3.706177 4.782943 3.234201 4.159615 16 C 4.263545 2.489165 3.496524 2.898278 3.997003 17 H 4.378422 3.233797 4.159269 3.705503 4.782136 18 H 5.357024 3.190749 4.106877 3.667046 4.735476 19 C 3.379073 3.904714 4.520064 4.307466 5.104640 20 C 2.268626 4.306664 5.104235 3.907341 4.524444 21 O 3.383664 4.580773 5.378280 4.582916 5.381242 22 O 4.565844 4.543347 5.077095 5.205587 6.063070 23 O 2.930474 5.205113 6.063531 4.546682 5.083252 11 12 13 14 15 11 H 0.000000 12 H 5.020426 0.000000 13 C 2.191531 3.527505 0.000000 14 H 2.511011 4.197590 1.125675 0.000000 15 H 2.502806 4.197534 1.127079 1.800493 0.000000 16 C 3.527499 2.191533 1.521874 2.167535 2.170549 17 H 4.196813 2.503153 2.170572 2.888118 2.261036 18 H 4.198313 2.510664 2.167524 2.254488 2.887427 19 C 4.930047 3.583041 3.729281 4.768111 3.359574 20 C 3.589004 4.924430 3.228828 4.193266 2.472612 21 O 4.556831 4.549186 3.491642 4.428620 2.730489 22 O 5.954940 3.616491 4.455017 5.391412 4.149128 23 O 3.623360 5.948593 3.611048 4.358526 2.665142 16 17 18 19 20 16 C 0.000000 17 H 1.127091 0.000000 18 H 1.125668 1.800482 0.000000 19 C 3.229108 2.472249 4.192403 0.000000 20 C 3.723899 3.350192 4.762325 2.274340 0.000000 21 O 3.487968 2.722993 4.423832 1.410408 1.410393 22 O 3.613565 2.669318 4.359570 1.217417 3.404893 23 O 4.447712 4.137280 5.383412 3.404904 1.217422 21 22 23 21 O 0.000000 22 O 2.240967 0.000000 23 O 2.240966 4.445785 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): 1.1388588 0.7701290 0.6237493 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 458.8587377652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000270 0.000000 0.000100 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) = -0.863984805051E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.27D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.15D-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 0.002613524 -0.000003715 -0.001945059 2 6 -0.002136923 0.000030094 0.001253181 3 6 -0.002131905 -0.000022093 0.001249753 4 6 0.002613703 -0.000005110 -0.001944818 5 1 0.000290530 -0.000004347 -0.000217793 6 1 0.000290700 0.000003390 -0.000217822 7 6 -0.000792740 0.000015405 0.000526653 8 1 -0.000030893 -0.000002164 0.000023960 9 6 -0.000790734 -0.000012494 0.000525293 10 1 -0.000030634 0.000002264 0.000023852 11 1 -0.000266747 0.000013075 0.000156503 12 1 -0.000267570 -0.000012189 0.000156949 13 6 -0.001571626 -0.000002544 0.000939002 14 1 -0.000059136 -0.000004909 0.000106108 15 1 -0.000130940 0.000012605 -0.000004754 16 6 -0.001574829 0.000007676 0.000940609 17 1 -0.000131493 -0.000011389 -0.000004629 18 1 -0.000059498 0.000004302 0.000106282 19 6 0.001154883 -0.000005149 -0.000674843 20 6 0.001156039 0.000001071 -0.000675231 21 8 0.000502800 -0.000000985 -0.000006641 22 8 0.000674649 -0.000037397 -0.000157336 23 8 0.000678840 0.000034603 -0.000159222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613703 RMS 0.000828158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003292563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.36697 # 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 0.562226 0.675517 -1.387337 2 6 0 -1.790957 1.411412 0.366167 3 6 0 -1.800653 -1.406156 0.358947 4 6 0 0.559663 -0.674628 -1.388178 5 1 0 0.002895 1.380613 -2.002969 6 1 0 -0.002365 -1.376829 -2.004661 7 6 0 -2.385777 0.731338 -0.627758 8 1 0 -2.880785 1.243077 -1.466425 9 6 0 -2.390656 -0.716930 -0.631534 10 1 0 -2.888890 -1.220941 -1.472964 11 1 0 -1.783538 -2.507863 0.360496 12 1 0 -1.766416 2.512959 0.373443 13 6 0 -1.154808 -0.763505 1.528537 14 1 0 -1.678198 -1.130455 2.454982 15 1 0 -0.093506 -1.136681 1.599418 16 6 0 -1.149029 0.758347 1.532143 17 1 0 -0.084855 1.123140 1.603793 18 1 0 -1.668758 1.124851 2.460815 19 6 0 1.495851 1.135142 -0.312537 20 6 0 1.491458 -1.139131 -0.313891 21 8 0 2.042534 -0.003438 0.315096 22 8 0 1.849516 2.219868 0.112100 23 8 0 1.840840 -2.225734 0.109504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025522 0.000000 3 C 3.600842 2.817594 0.000000 4 C 1.350148 3.599264 3.026330 0.000000 5 H 1.090419 2.971810 4.074005 2.216298 0.000000 6 H 2.216298 4.073594 2.970074 1.090419 2.757448 7 C 3.044798 1.343204 2.425868 3.351209 2.831699 8 H 3.490372 2.138797 3.393685 3.939594 2.936393 9 C 3.351068 2.425878 1.343200 3.046093 3.465488 10 H 3.938793 3.393692 2.138799 3.492588 3.925737 11 H 4.323359 3.919285 1.101841 3.450971 4.888513 12 H 3.449508 1.101845 3.919291 4.321419 3.171750 13 C 3.677133 2.546772 1.482585 3.384455 4.290577 14 H 4.800463 3.291952 2.117634 4.470535 5.385616 15 H 3.554540 3.300761 2.127378 3.092872 4.395823 16 C 3.385058 1.482587 2.546778 3.674415 3.769769 17 H 3.092885 2.127346 3.300143 3.549544 3.617004 18 H 4.470734 2.117688 3.292604 4.797785 4.773385 19 C 1.496031 3.367502 4.216163 2.304066 2.268642 20 C 2.304063 4.212124 3.370757 1.496027 3.379041 21 O 2.355965 4.086571 4.091409 2.355959 3.383659 22 O 2.508076 3.737806 5.150992 3.506089 2.930507 23 O 3.506087 5.146324 3.740910 2.508066 4.565778 6 7 8 9 10 6 H 0.000000 7 C 3.467114 0.000000 8 H 3.929237 1.100124 0.000000 9 C 2.832821 1.448281 2.186069 0.000000 10 H 2.939222 2.186068 2.464040 1.100123 0.000000 11 H 3.169508 3.439732 4.314063 2.135452 2.497909 12 H 4.888527 2.135459 2.497906 3.439744 4.314068 13 C 3.766667 2.898179 3.996894 2.489055 3.496469 14 H 4.770486 3.670181 4.738914 3.194555 4.111293 15 H 3.613221 3.701934 4.778239 3.229587 4.154613 16 C 4.287517 2.489065 3.496477 2.898203 3.996920 17 H 4.390625 3.229174 4.154256 3.701251 4.777422 18 H 5.382912 3.195035 4.111715 3.670956 4.739840 19 C 3.379044 3.915285 4.527478 4.317044 5.111133 20 C 2.268637 4.316262 5.110749 3.917902 4.531842 21 O 3.383650 4.586808 5.382071 4.588938 5.385018 22 O 4.565782 4.549815 5.081497 5.211221 6.066637 23 O 2.930485 5.210770 6.067120 4.553151 5.087648 11 12 13 14 15 11 H 0.000000 12 H 5.020867 0.000000 13 C 2.191439 3.527537 0.000000 14 H 2.509028 4.197029 1.125562 0.000000 15 H 2.504251 4.197799 1.127230 1.800909 0.000000 16 C 3.527533 2.191441 1.521867 2.167770 2.170204 17 H 4.197081 2.504596 2.170228 2.888244 2.259842 18 H 4.197752 2.508686 2.167758 2.255333 2.887551 19 C 4.947611 3.607123 3.744383 4.781912 3.367909 20 C 3.613007 4.942057 3.246284 4.208735 2.484526 21 O 4.573077 4.565496 3.503304 4.437694 2.737955 22 O 5.967597 3.637192 4.464613 5.399863 4.153778 23 O 3.643997 5.961306 3.622938 4.368585 2.673496 16 17 18 19 20 16 C 0.000000 17 H 1.127241 0.000000 18 H 1.125556 1.800900 0.000000 19 C 3.246569 2.484169 4.207890 0.000000 20 C 3.739042 3.358593 4.776146 2.274278 0.000000 21 O 3.499656 2.730514 4.432927 1.410372 1.410358 22 O 3.625443 2.677639 4.369643 1.217384 3.404783 23 O 4.457349 4.142000 5.391880 3.404794 1.217390 21 22 23 21 O 0.000000 22 O 2.240882 0.000000 23 O 2.240881 4.445611 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): 1.1362519 0.7643844 0.6207603 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 458.2777014083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000262 0.000000 0.000090 Rot= 1.000000 0.000000 0.000041 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) = -0.869365211935E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.12D-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 0.002489441 -0.000001410 -0.001827113 2 6 -0.001939551 0.000021129 0.001129301 3 6 -0.001934581 -0.000013892 0.001126112 4 6 0.002489645 -0.000006960 -0.001826982 5 1 0.000283361 -0.000005079 -0.000207172 6 1 0.000283521 0.000004155 -0.000207197 7 6 -0.000844118 0.000011222 0.000541748 8 1 -0.000042070 -0.000001757 0.000029149 9 6 -0.000841929 -0.000008156 0.000540361 10 1 -0.000041769 0.000001897 0.000029019 11 1 -0.000234518 0.000010942 0.000136364 12 1 -0.000235322 -0.000010171 0.000136790 13 6 -0.001461659 -0.000001698 0.000862325 14 1 -0.000061547 -0.000004263 0.000095227 15 1 -0.000122381 0.000010684 0.000002204 16 6 -0.001464554 0.000006605 0.000863743 17 1 -0.000122873 -0.000009586 0.000002291 18 1 -0.000061849 0.000003784 0.000095393 19 6 0.001077897 -0.000005766 -0.000620777 20 6 0.001078915 0.000001915 -0.000621147 21 8 0.000431067 -0.000000912 0.000026171 22 8 0.000635660 -0.000034336 -0.000152120 23 8 0.000639214 0.000031653 -0.000153689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489645 RMS 0.000775528 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 = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003122854 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.63229 # 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 0.577154 0.675424 -1.398361 2 6 0 -1.802311 1.411522 0.372834 3 6 0 -1.811978 -1.406225 0.365594 4 6 0 0.574593 -0.674585 -1.399201 5 1 0 0.022634 1.380598 -2.018233 6 1 0 0.017384 -1.376879 -2.019930 7 6 0 -2.391149 0.731365 -0.624453 8 1 0 -2.884355 1.242992 -1.464240 9 6 0 -2.396013 -0.716937 -0.628238 10 1 0 -2.892438 -1.220845 -1.470790 11 1 0 -1.799600 -2.507971 0.369897 12 1 0 -1.782531 2.513127 0.382879 13 6 0 -1.163490 -0.763487 1.533605 14 1 0 -1.683012 -1.130849 2.461941 15 1 0 -0.101537 -1.136107 1.599626 16 6 0 -1.157728 0.758359 1.537219 17 1 0 -0.092920 1.122638 1.604004 18 1 0 -1.673591 1.125214 2.467786 19 6 0 1.502286 1.135099 -0.316157 20 6 0 1.497898 -1.139112 -0.317513 21 8 0 2.044436 -0.003442 0.315386 22 8 0 1.852385 2.219781 0.111448 23 8 0 1.843724 -2.225660 0.108845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.056277 0.000000 3 C 3.626672 2.817773 0.000000 4 C 1.350012 3.625138 3.057044 0.000000 5 H 1.090415 3.008086 4.100587 2.216222 0.000000 6 H 2.216222 4.100218 3.006352 1.090414 2.757483 7 C 3.068042 1.343103 2.425886 3.372322 2.861901 8 H 3.508350 2.138705 3.393617 3.955459 2.962504 9 C 3.372163 2.425895 1.343099 3.069313 3.490215 10 H 3.954637 3.393623 2.138707 3.510531 3.945231 11 H 4.348529 3.919495 1.101824 3.482500 4.913723 12 H 3.481103 1.101828 3.919500 4.346648 3.210386 13 C 3.700910 2.546791 1.482531 3.410306 4.315037 14 H 4.824200 3.292758 2.118286 4.495929 5.411890 15 H 3.567939 3.299707 2.126360 3.108555 4.408869 16 C 3.410913 1.482533 2.546797 3.698220 3.797588 17 H 3.108568 2.126325 3.299086 3.562980 3.633249 18 H 4.496138 2.118340 3.293409 4.821535 4.802787 19 C 1.496107 3.386958 4.231720 2.304031 2.268635 20 C 2.304028 4.227730 3.390172 1.496104 3.379023 21 O 2.355993 4.099132 4.103930 2.355988 3.383641 22 O 2.508142 3.752121 5.161401 3.506019 2.930487 23 O 3.506018 5.156778 3.755203 2.508132 4.565734 6 7 8 9 10 6 H 0.000000 7 C 3.491858 0.000000 8 H 3.948747 1.100117 0.000000 9 C 2.863008 1.448315 2.186024 0.000000 10 H 2.965293 2.186023 2.463859 1.100116 0.000000 11 H 3.208126 3.439761 4.313986 2.135365 2.497823 12 H 4.913789 2.135371 2.497820 3.439772 4.313992 13 C 3.794512 2.898093 3.996800 2.488944 3.496402 14 H 4.799900 3.673571 4.742704 3.198265 4.115481 15 H 3.629503 3.698148 4.774041 3.225477 4.150152 16 C 4.312011 2.488952 3.496408 2.898112 3.996822 17 H 4.403709 3.225054 4.149785 3.697456 4.773215 18 H 5.409201 3.198741 4.115901 3.674340 4.743623 19 C 3.379025 3.926434 4.535676 4.327144 5.118325 20 C 2.268629 4.326382 5.117963 3.929036 4.540020 21 O 3.383632 4.593217 5.386432 4.595333 5.389361 22 O 4.565738 4.556809 5.086611 5.217311 6.070809 23 O 2.930466 5.216883 6.071316 4.560143 5.092753 11 12 13 14 15 11 H 0.000000 12 H 5.021144 0.000000 13 C 2.191364 3.527546 0.000000 14 H 2.507331 4.196542 1.125462 0.000000 15 H 2.505527 4.197990 1.127364 1.801300 0.000000 16 C 3.527543 2.191367 1.521861 2.167981 2.169893 17 H 4.197274 2.505871 2.169919 2.888365 2.258766 18 H 4.197267 2.506991 2.167968 2.256090 2.887668 19 C 4.964382 3.630101 3.759337 4.795672 3.376514 20 C 3.635905 4.958892 3.263544 4.224171 2.496722 21 O 4.588273 4.580758 3.514614 4.446640 2.745432 22 O 5.979585 3.656821 4.474139 5.408380 4.158662 23 O 3.663558 5.973350 3.634725 4.378760 2.682087 16 17 18 19 20 16 C 0.000000 17 H 1.127376 0.000000 18 H 1.125456 1.801290 0.000000 19 C 3.263834 2.496368 4.223343 0.000000 20 C 3.754035 3.367261 4.789927 2.274216 0.000000 21 O 3.510992 2.738043 4.441893 1.410336 1.410323 22 O 3.637218 2.686198 4.379830 1.217354 3.404678 23 O 4.466916 4.146950 5.400413 3.404689 1.217359 21 22 23 21 O 0.000000 22 O 2.240803 0.000000 23 O 2.240802 4.445450 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): 1.1337297 0.7586673 0.6177435 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 457.6991158875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000253 0.000000 0.000081 Rot= 1.000000 0.000000 0.000042 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) = -0.874408577611E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.09D-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 0.002377769 0.000000578 -0.001720976 2 6 -0.001762779 0.000014928 0.001019257 3 6 -0.001757890 -0.000008376 0.001016286 4 6 0.002377955 -0.000008536 -0.001720900 5 1 0.000276182 -0.000005943 -0.000196693 6 1 0.000276325 0.000005050 -0.000196708 7 6 -0.000889341 0.000007703 0.000552993 8 1 -0.000052373 -0.000001393 0.000033711 9 6 -0.000887012 -0.000004501 0.000551599 10 1 -0.000052039 0.000001570 0.000033565 11 1 -0.000206170 0.000008831 0.000118884 12 1 -0.000206953 -0.000008161 0.000119292 13 6 -0.001352380 -0.000001033 0.000787972 14 1 -0.000061962 -0.000003624 0.000085434 15 1 -0.000113715 0.000008994 0.000007086 16 6 -0.001354992 0.000005695 0.000789209 17 1 -0.000114152 -0.000008003 0.000007137 18 1 -0.000062209 0.000003249 0.000085590 19 6 0.001006954 -0.000006338 -0.000571875 20 6 0.001007817 0.000002705 -0.000572207 21 8 0.000358649 -0.000000828 0.000059539 22 8 0.000594673 -0.000031581 -0.000143448 23 8 0.000597643 0.000029017 -0.000144746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377955 RMS 0.000727998 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 = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.003067701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.89760 # 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 0.592336 0.675338 -1.409427 2 6 0 -1.813310 1.411602 0.379225 3 6 0 -1.822945 -1.406265 0.371967 4 6 0 0.589777 -0.674549 -1.410266 5 1 0 0.043033 1.380611 -2.033805 6 1 0 0.037791 -1.376957 -2.035505 7 6 0 -2.397124 0.731386 -0.620853 8 1 0 -2.888886 1.242917 -1.461536 9 6 0 -2.401973 -0.716937 -0.624646 10 1 0 -2.896942 -1.220753 -1.468099 11 1 0 -1.814643 -2.508021 0.378615 12 1 0 -1.797628 2.513232 0.391633 13 6 0 -1.172016 -0.763470 1.538523 14 1 0 -1.688052 -1.131195 2.468552 15 1 0 -0.109499 -1.135592 1.600150 16 6 0 -1.166270 0.758372 1.542145 17 1 0 -0.100913 1.122194 1.604531 18 1 0 -1.678647 1.125534 2.474408 19 6 0 1.508691 1.135057 -0.319700 20 6 0 1.504309 -1.139093 -0.321058 21 8 0 2.046111 -0.003446 0.315866 22 8 0 1.855232 2.219702 0.110804 23 8 0 1.846584 -2.225593 0.108195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086826 0.000000 3 C 3.652399 2.817893 0.000000 4 C 1.349890 3.650909 3.087554 0.000000 5 H 1.090409 3.044616 4.127503 2.216171 0.000000 6 H 2.216171 4.127174 3.042880 1.090408 2.757574 7 C 3.092226 1.343015 2.425886 3.394319 2.893492 8 H 3.527573 2.138626 3.393542 3.972455 2.990418 9 C 3.394142 2.425894 1.343012 3.093471 3.516175 10 H 3.971608 3.393548 2.138628 3.529716 3.966179 11 H 4.373147 3.919624 1.101807 3.513253 4.938845 12 H 3.511922 1.101811 3.919628 4.371326 3.248632 13 C 3.724716 2.546795 1.482480 3.436157 4.339925 14 H 4.847933 3.293447 2.118851 4.521312 5.438478 15 H 3.581842 3.298762 2.125464 3.124764 4.422688 16 C 3.436766 1.482482 2.546800 3.722055 3.825834 17 H 3.124775 2.125425 3.298137 3.576918 3.650340 18 H 4.521528 2.118906 3.294099 4.845281 4.832518 19 C 1.496179 3.405975 4.246942 2.303999 2.268613 20 C 2.303997 4.242999 3.409147 1.496176 3.379014 21 O 2.356023 4.111144 4.115901 2.356018 3.383620 22 O 2.508200 3.766069 5.171540 3.505955 2.930441 23 O 3.505954 5.166959 3.769127 2.508192 4.565705 6 7 8 9 10 6 H 0.000000 7 C 3.517835 0.000000 8 H 3.969713 1.100110 0.000000 9 C 2.894581 1.448336 2.185977 0.000000 10 H 2.993160 2.185976 2.463692 1.100109 0.000000 11 H 3.246351 3.439764 4.313895 2.135292 2.497756 12 H 4.938961 2.135298 2.497755 3.439774 4.313901 13 C 3.822784 2.897997 3.996696 2.488826 3.496320 14 H 4.829644 3.676467 4.745946 3.201432 4.119061 15 H 3.646634 3.694819 4.770348 3.221867 4.146233 16 C 4.336931 2.488833 3.496325 2.898013 3.996715 17 H 4.417563 3.221436 4.145857 3.694118 4.769511 18 H 5.435802 3.201906 4.119480 3.677232 4.746859 19 C 3.379016 3.938152 4.544679 4.337761 5.126234 20 C 2.268608 4.337021 5.125897 3.940738 4.548998 21 O 3.383612 4.599974 5.391361 4.602073 5.394269 22 O 4.565709 4.564312 5.092447 5.223842 6.075593 23 O 2.930421 5.223437 6.076124 4.567640 5.098573 11 12 13 14 15 11 H 0.000000 12 H 5.021299 0.000000 13 C 2.191304 3.527538 0.000000 14 H 2.505895 4.196123 1.125375 0.000000 15 H 2.506636 4.198120 1.127483 1.801658 0.000000 16 C 3.527536 2.191307 1.521857 2.168167 2.169615 17 H 4.197403 2.506980 2.169642 2.888477 2.257806 18 H 4.196852 2.505557 2.168154 2.256756 2.887775 19 C 4.980382 3.652001 3.774067 4.809305 3.385293 20 C 3.657724 4.974957 3.280526 4.239476 2.509069 21 O 4.602417 4.594969 3.525460 4.455316 2.752779 22 O 5.990915 3.675379 4.483517 5.416858 4.163690 23 O 3.682047 5.984737 3.646311 4.388922 2.690778 16 17 18 19 20 16 C 0.000000 17 H 1.127494 0.000000 18 H 1.125369 1.801650 0.000000 19 C 3.280819 2.508716 4.238662 0.000000 20 C 3.768805 3.376100 4.803580 2.274155 0.000000 21 O 3.521863 2.745439 4.450587 1.410302 1.410289 22 O 3.648794 2.694856 4.390004 1.217325 3.404579 23 O 4.476331 4.152040 5.408907 3.404589 1.217330 21 22 23 21 O 0.000000 22 O 2.240731 0.000000 23 O 2.240730 4.445304 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): 1.1312925 0.7529929 0.6147079 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 457.1244747542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000242 0.000000 0.000071 Rot= 1.000000 0.000000 0.000042 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) = -0.879149200119E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277117 0.000002299 -0.001625141 2 6 -0.001605664 0.000010722 0.000922043 3 6 -0.001600873 -0.000004782 0.000919265 4 6 0.002277259 -0.000009876 -0.001625088 5 1 0.000269077 -0.000006884 -0.000186482 6 1 0.000269197 0.000006020 -0.000186486 7 6 -0.000927619 0.000004872 0.000560725 8 1 -0.000061616 -0.000001078 0.000037667 9 6 -0.000925190 -0.000001555 0.000559341 10 1 -0.000061252 0.000001286 0.000037504 11 1 -0.000181484 0.000006897 0.000103838 12 1 -0.000182241 -0.000006313 0.000104229 13 6 -0.001245532 -0.000000536 0.000716766 14 1 -0.000060709 -0.000003012 0.000076669 15 1 -0.000105129 0.000007531 0.000010129 16 6 -0.001247872 0.000004937 0.000717830 17 1 -0.000105519 -0.000006637 0.000010146 18 1 -0.000060910 0.000002720 0.000076811 19 6 0.000941622 -0.000006854 -0.000527747 20 6 0.000942346 0.000003433 -0.000528030 21 8 0.000287361 -0.000000757 0.000091630 22 8 0.000552600 -0.000029213 -0.000132288 23 8 0.000555033 0.000026782 -0.000133333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277259 RMS 0.000685234 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003143101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.16291 # 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 0.607768 0.675258 -1.420530 2 6 0 -1.823960 1.411660 0.385351 3 6 0 -1.833562 -1.406283 0.378073 4 6 0 0.605210 -0.674520 -1.421368 5 1 0 0.064044 1.380645 -2.049633 6 1 0 0.058809 -1.377059 -2.051337 7 6 0 -2.403692 0.731402 -0.616970 8 1 0 -2.894381 1.242849 -1.458322 9 6 0 -2.408523 -0.716930 -0.620773 10 1 0 -2.902408 -1.220668 -1.464900 11 1 0 -1.828715 -2.508030 0.386696 12 1 0 -1.811759 2.513293 0.399747 13 6 0 -1.180328 -0.763453 1.543259 14 1 0 -1.693197 -1.131494 2.474823 15 1 0 -0.117324 -1.135135 1.600894 16 6 0 -1.174597 0.758384 1.546888 17 1 0 -0.108769 1.121804 1.605275 18 1 0 -1.683806 1.125812 2.480692 19 6 0 1.515055 1.135015 -0.323164 20 6 0 1.510676 -1.139075 -0.324524 21 8 0 2.047529 -0.003450 0.316545 22 8 0 1.858032 2.219630 0.110185 23 8 0 1.849394 -2.225532 0.107571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.117178 0.000000 3 C 3.678026 2.817969 0.000000 4 C 1.349780 3.676581 3.117864 0.000000 5 H 1.090402 3.081342 4.154712 2.216140 0.000000 6 H 2.216140 4.154421 3.079603 1.090402 2.757709 7 C 3.117331 1.342940 2.425873 3.417186 2.926390 8 H 3.548048 2.138558 3.393463 3.990590 3.020086 9 C 3.416989 2.425880 1.342937 3.118547 3.543311 10 H 3.989717 3.393468 2.138559 3.550149 3.988556 11 H 4.397253 3.919693 1.101791 3.543282 4.963872 12 H 3.542018 1.101794 3.919697 4.395492 3.286486 13 C 3.748496 2.546788 1.482432 3.461946 4.365145 14 H 4.871609 3.294029 2.119333 4.546626 5.465294 15 H 3.596148 3.297926 2.124685 3.141384 4.437160 16 C 3.462558 1.482434 2.546792 3.745861 3.854400 17 H 3.141389 2.124644 3.297296 3.591256 3.668135 18 H 4.546850 2.119388 3.294683 4.868969 4.862485 19 C 1.496248 3.424550 4.261826 2.303972 2.268581 20 C 2.303970 4.257931 3.427677 1.496245 3.379014 21 O 2.356053 4.122584 4.127299 2.356048 3.383597 22 O 2.508252 3.779629 5.181397 3.505897 2.930375 23 O 3.505896 5.176858 3.782659 2.508245 4.565689 6 7 8 9 10 6 H 0.000000 7 C 3.544986 0.000000 8 H 3.992107 1.100103 0.000000 9 C 2.927458 1.448346 2.185929 0.000000 10 H 3.022775 2.185928 2.463539 1.100102 0.000000 11 H 3.284181 3.439748 4.313795 2.135230 2.497704 12 H 4.964038 2.135236 2.497703 3.439757 4.313802 13 C 3.851375 2.897896 3.996588 2.488707 3.496231 14 H 4.859625 3.678910 4.748682 3.204102 4.122083 15 H 3.664470 3.691932 4.767144 3.218741 4.142838 16 C 4.362182 2.488712 3.496234 2.897909 3.996604 17 H 4.432066 3.218301 4.142453 3.691220 4.766296 18 H 5.462632 3.204576 4.122502 3.679673 4.749595 19 C 3.379016 3.950418 4.554486 4.348877 5.134859 20 C 2.268577 4.348160 5.134550 3.952985 4.558775 21 O 3.383589 4.607041 5.396841 4.609123 5.399726 22 O 4.565692 4.572293 5.098994 5.230791 6.080980 23 O 2.930356 5.230408 6.081538 4.575612 5.105100 11 12 13 14 15 11 H 0.000000 12 H 5.021368 0.000000 13 C 2.191254 3.527518 0.000000 14 H 2.504694 4.195768 1.125300 0.000000 15 H 2.507584 4.198200 1.127585 1.801983 0.000000 16 C 3.527517 2.191257 1.521852 2.168329 2.169368 17 H 4.197481 2.507930 2.169396 2.888578 2.256959 18 H 4.196501 2.504357 2.168315 2.257333 2.887869 19 C 4.995645 3.672865 3.788509 4.822725 3.394148 20 C 3.678506 4.990284 3.297152 4.254551 2.521435 21 O 4.615529 4.608147 3.535745 4.463595 2.759864 22 O 6.001610 3.692891 4.492673 5.425198 4.168775 23 O 3.699487 5.995488 3.657608 4.398950 2.699438 16 17 18 19 20 16 C 0.000000 17 H 1.127596 0.000000 18 H 1.125294 1.801975 0.000000 19 C 3.297449 2.521082 4.253751 0.000000 20 C 3.783283 3.385011 4.817018 2.274095 0.000000 21 O 3.532171 2.752570 4.458882 1.410269 1.410257 22 O 3.660081 2.703483 4.400041 1.217297 3.404486 23 O 4.485523 4.157184 5.417261 3.404496 1.217302 21 22 23 21 O 0.000000 22 O 2.240665 0.000000 23 O 2.240664 4.445171 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): 1.1289405 0.7473758 0.6116631 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 456.5552544321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000229 0.000001 0.000060 Rot= 1.000000 0.000000 0.000041 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) = -0.883618521675E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.18D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.06D-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 0.002186069 0.000003789 -0.001538176 2 6 -0.001466888 0.000007897 0.000836521 3 6 -0.001462210 -0.000002495 0.000833909 4 6 0.002186131 -0.000011026 -0.001538108 5 1 0.000262080 -0.000007854 -0.000176610 6 1 0.000262176 0.000007014 -0.000176599 7 6 -0.000958458 0.000002702 0.000565284 8 1 -0.000069684 -0.000000814 0.000041056 9 6 -0.000955956 0.000000697 0.000563921 10 1 -0.000069305 0.000001050 0.000040883 11 1 -0.000160189 0.000005232 0.000090990 12 1 -0.000160926 -0.000004720 0.000091366 13 6 -0.001142492 -0.000000191 0.000649316 14 1 -0.000058127 -0.000002444 0.000068855 15 1 -0.000096771 0.000006291 0.000011607 16 6 -0.001144591 0.000004326 0.000650216 17 1 -0.000097118 -0.000005482 0.000011590 18 1 -0.000058279 0.000002215 0.000068987 19 6 0.000881555 -0.000007333 -0.000488032 20 6 0.000882111 0.000004105 -0.000488255 21 8 0.000218611 -0.000000661 0.000121096 22 8 0.000510157 -0.000027259 -0.000119490 23 8 0.000512102 0.000024961 -0.000120327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186131 RMS 0.000646825 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003338814 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.42822 # 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 0.623443 0.675182 -1.431662 2 6 0 -1.834274 1.411701 0.391222 3 6 0 -1.843842 -1.406286 0.383926 4 6 0 0.620885 -0.674496 -1.432500 5 1 0 0.085618 1.380694 -2.065666 6 1 0 0.080387 -1.377177 -2.067371 7 6 0 -2.410827 0.731416 -0.612825 8 1 0 -2.900822 1.242790 -1.454616 9 6 0 -2.415639 -0.716919 -0.616637 10 1 0 -2.908815 -1.220587 -1.461211 11 1 0 -1.841884 -2.508011 0.394189 12 1 0 -1.824989 2.513323 0.407276 13 6 0 -1.188376 -0.763436 1.547790 14 1 0 -1.698332 -1.131748 2.480769 15 1 0 -0.124953 -1.134732 1.601762 16 6 0 -1.182660 0.758397 1.551424 17 1 0 -0.116425 1.121466 1.606140 18 1 0 -1.688952 1.126048 2.486649 19 6 0 1.521365 1.134974 -0.326547 20 6 0 1.516991 -1.139058 -0.327908 21 8 0 2.048668 -0.003454 0.317428 22 8 0 1.860759 2.219564 0.109604 23 8 0 1.852131 -2.225479 0.106986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.147339 0.000000 3 C 3.703562 2.818013 0.000000 4 C 1.349680 3.702160 3.147984 0.000000 5 H 1.090396 3.118212 4.182174 2.216126 0.000000 6 H 2.216126 4.181920 3.116467 1.090395 2.757876 7 C 3.143318 1.342874 2.425851 3.440891 2.960498 8 H 3.569755 2.138498 3.393383 4.009850 3.051430 9 C 3.440673 2.425858 1.342872 3.144505 3.571547 10 H 4.008948 3.393389 2.138500 3.571810 4.012314 11 H 4.420893 3.919721 1.101775 3.572647 4.988806 12 H 3.571453 1.101778 3.919724 4.419192 3.323960 13 C 3.772193 2.546773 1.482387 3.487615 4.390605 14 H 4.895176 3.294513 2.119739 4.571818 5.492259 15 H 3.610754 3.297196 2.124017 3.158296 4.452160 16 C 3.488229 1.482389 2.546776 3.769583 3.883185 17 H 3.158293 2.123974 3.296560 3.605889 3.686485 18 H 4.572047 2.119794 3.295171 4.892549 4.892598 19 C 1.496313 3.442686 4.276377 2.303948 2.268541 20 C 2.303946 4.272528 3.445768 1.496311 3.379020 21 O 2.356084 4.133443 4.138115 2.356079 3.383573 22 O 2.508300 3.792786 5.190965 3.505845 2.930294 23 O 3.505844 5.186468 3.795786 2.508293 4.565683 6 7 8 9 10 6 H 0.000000 7 C 3.573236 0.000000 8 H 4.015882 1.100096 0.000000 9 C 2.961540 1.448347 2.185880 0.000000 10 H 3.054060 2.185879 2.463399 1.100096 0.000000 11 H 3.321626 3.439718 4.313692 2.135176 2.497662 12 H 4.989020 2.135182 2.497661 3.439727 4.313700 13 C 3.880184 2.897796 3.996480 2.488590 3.496138 14 H 4.889750 3.680944 4.750965 3.206327 4.124605 15 H 3.682864 3.689461 4.764400 3.216070 4.139936 16 C 4.387670 2.488593 3.496140 2.897806 3.996494 17 H 4.447093 3.215621 4.139543 3.688737 4.763538 18 H 5.489608 3.206801 4.125024 3.681709 4.751880 19 C 3.379022 3.963199 4.565075 4.360466 5.144184 20 C 2.268537 4.359770 5.143904 3.965746 4.569330 21 O 3.383566 4.614380 5.402844 4.616443 5.405702 22 O 4.565686 4.580713 5.106224 5.238123 6.086948 23 O 2.930277 5.237763 6.087533 4.584020 5.112305 11 12 13 14 15 11 H 0.000000 12 H 5.021380 0.000000 13 C 2.191212 3.527491 0.000000 14 H 2.503701 4.195469 1.125237 0.000000 15 H 2.508383 4.198240 1.127671 1.802272 0.000000 16 C 3.527491 2.191216 1.521848 2.168467 2.169150 17 H 4.197516 2.508731 2.169179 2.888664 2.256218 18 H 4.196208 2.503363 2.168452 2.257824 2.887948 19 C 5.010215 3.692753 3.802604 4.835856 3.402985 20 C 3.698310 5.004919 3.313359 4.269312 2.533698 21 O 4.627645 4.620331 3.545394 4.471365 2.766574 22 O 6.011699 3.709399 4.501543 5.433309 4.173833 23 O 3.715920 6.005633 3.668537 4.408727 2.707941 16 17 18 19 20 16 C 0.000000 17 H 1.127683 0.000000 18 H 1.125231 1.802265 0.000000 19 C 3.313660 2.533341 4.268523 0.000000 20 C 3.797412 3.393901 4.830167 2.274037 0.000000 21 O 3.541842 2.759321 4.466665 1.410238 1.410226 22 O 3.671002 2.711954 4.409826 1.217272 3.404400 23 O 4.494427 4.162297 5.425384 3.404409 1.217276 21 22 23 21 O 0.000000 22 O 2.240605 0.000000 23 O 2.240604 4.445052 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): 1.1266736 0.7418292 0.6086179 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 455.9928412774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000214 0.000000 0.000050 Rot= 1.000000 0.000000 0.000040 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) = -0.887844657854E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.05D-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 0.002103137 0.000005070 -0.001458675 2 6 -0.001344834 0.000005970 0.000761465 3 6 -0.001340264 -0.000001041 0.000759005 4 6 0.002103122 -0.000011988 -0.001458589 5 1 0.000255193 -0.000008805 -0.000167107 6 1 0.000255261 0.000007987 -0.000167083 7 6 -0.000981645 0.000001169 0.000566987 8 1 -0.000076511 -0.000000609 0.000043916 9 6 -0.000979100 0.000002288 0.000565646 10 1 -0.000076118 0.000000864 0.000043734 11 1 -0.000141972 0.000003873 0.000080084 12 1 -0.000142684 -0.000003422 0.000080446 13 6 -0.001044303 0.000000028 0.000586030 14 1 -0.000054529 -0.000001933 0.000061916 15 1 -0.000088751 0.000005253 0.000011799 16 6 -0.001046170 0.000003840 0.000586779 17 1 -0.000089061 -0.000004521 0.000011748 18 1 -0.000054637 0.000001752 0.000062036 19 6 0.000826280 -0.000007751 -0.000452348 20 6 0.000826680 0.000004704 -0.000452510 21 8 0.000153500 -0.000000568 0.000146992 22 8 0.000467953 -0.000025725 -0.000105813 23 8 0.000469453 0.000023565 -0.000106456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103137 RMS 0.000612288 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003625757 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.69353 # 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 0.639350 0.675111 -1.442813 2 6 0 -1.844272 1.411730 0.396856 3 6 0 -1.853805 -1.406279 0.389541 4 6 0 0.636792 -0.674477 -1.443649 5 1 0 0.107704 1.380753 -2.081853 6 1 0 0.102475 -1.377306 -2.083559 7 6 0 -2.418494 0.731426 -0.608437 8 1 0 -2.908171 1.242738 -1.450443 9 6 0 -2.423286 -0.716903 -0.612259 10 1 0 -2.916127 -1.220511 -1.457056 11 1 0 -1.854230 -2.507976 0.401153 12 1 0 -1.837398 2.513332 0.414273 13 6 0 -1.196122 -0.763419 1.552095 14 1 0 -1.703354 -1.131961 2.486404 15 1 0 -0.132337 -1.134378 1.602661 16 6 0 -1.190419 0.758409 1.555735 17 1 0 -0.123835 1.121176 1.607032 18 1 0 -1.693981 1.126247 2.492296 19 6 0 1.527613 1.134935 -0.329850 20 6 0 1.523241 -1.139043 -0.331212 21 8 0 2.049513 -0.003457 0.318511 22 8 0 1.863392 2.219504 0.109074 23 8 0 1.854771 -2.225431 0.106453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.177320 0.000000 3 C 3.729011 2.818034 0.000000 4 C 1.349590 3.727652 3.177923 0.000000 5 H 1.090390 3.155181 4.209852 2.216124 0.000000 6 H 2.216125 4.209632 3.153426 1.090389 2.758065 7 C 3.170136 1.342817 2.425823 3.465388 2.995706 8 H 3.592654 2.138446 3.393305 4.030201 3.084352 9 C 3.465150 2.425829 1.342815 3.171291 3.600802 10 H 4.029269 3.393311 2.138448 3.594658 4.037388 11 H 4.444120 3.919721 1.101759 3.601417 5.013653 12 H 3.600293 1.101762 3.919724 4.442479 3.361072 13 C 3.795761 2.546753 1.482345 3.513114 4.416222 14 H 4.918589 3.294910 2.120076 4.596835 5.519297 15 H 3.625557 3.296567 2.123450 3.175385 4.467566 16 C 3.513728 1.482347 2.546755 3.793174 3.912094 17 H 3.175371 2.123406 3.295923 3.620715 3.705248 18 H 4.597069 2.120131 3.295574 4.915971 4.922772 19 C 1.496374 3.460394 4.290604 2.303927 2.268497 20 C 2.303926 4.286801 3.463429 1.496372 3.379032 21 O 2.356115 4.143724 4.148354 2.356111 3.383549 22 O 2.508343 3.805534 5.200242 3.505799 2.930206 23 O 3.505798 5.195786 3.808502 2.508336 4.565686 6 7 8 9 10 6 H 0.000000 7 C 3.602502 0.000000 8 H 4.040972 1.100090 0.000000 9 C 2.996719 1.448342 2.185831 0.000000 10 H 3.086916 2.185830 2.463271 1.100090 0.000000 11 H 3.358706 3.439679 4.313590 2.135128 2.497625 12 H 5.013915 2.135134 2.497625 3.439688 4.313597 13 C 3.909116 2.897698 3.996375 2.488478 3.496047 14 H 4.919936 3.682619 4.752846 3.208160 4.126687 15 H 3.701671 3.687369 4.762077 3.213815 4.137484 16 C 4.413311 2.488481 3.496048 2.897706 3.996387 17 H 4.462521 3.213357 4.137083 3.686632 4.761201 18 H 5.516655 3.208636 4.127108 3.683387 4.753767 19 C 3.379034 3.976454 4.576410 4.372489 5.154178 20 C 2.268494 4.371817 5.153927 3.978978 4.580628 21 O 3.383542 4.621944 5.409328 4.623988 5.412157 22 O 4.565689 4.589526 5.114096 5.245800 6.093462 23 O 2.930190 5.245462 6.094074 4.592818 5.120146 11 12 13 14 15 11 H 0.000000 12 H 5.021354 0.000000 13 C 2.191177 3.527460 0.000000 14 H 2.502889 4.195219 1.125185 0.000000 15 H 2.509046 4.198249 1.127744 1.802527 0.000000 16 C 3.527461 2.191181 1.521843 2.168582 2.168959 17 H 4.197518 2.509397 2.168989 2.888737 2.255574 18 H 4.195966 2.502549 2.168566 2.258235 2.888011 19 C 5.024145 3.711738 3.816307 4.848634 3.411717 20 C 3.717210 5.018913 3.329095 4.283681 2.545746 21 O 4.638820 4.631574 3.554351 4.478536 2.772812 22 O 6.021221 3.724961 4.510074 5.441111 4.178787 23 O 3.731404 6.015210 3.679036 4.418155 2.716180 16 17 18 19 20 16 C 0.000000 17 H 1.127756 0.000000 18 H 1.125178 1.802520 0.000000 19 C 3.329400 2.545385 4.282903 0.000000 20 C 3.811148 3.402681 4.842959 2.273983 0.000000 21 O 3.550820 2.765596 4.473848 1.410209 1.410197 22 O 3.681493 2.720161 4.419261 1.217248 3.404320 23 O 4.502989 4.167301 5.433198 3.404329 1.217252 21 22 23 21 O 0.000000 22 O 2.240550 0.000000 23 O 2.240549 4.444944 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): 1.1244913 0.7363642 0.6055808 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 455.4384664644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000199 0.000000 0.000040 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) = -0.891852047932E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.00D-08 Max=8.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.04D-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 0.002026848 0.000006170 -0.001385316 2 6 -0.001237652 0.000004599 0.000695628 3 6 -0.001233203 -0.000000086 0.000693294 4 6 0.002026730 -0.000012800 -0.001385187 5 1 0.000248380 -0.000009701 -0.000157976 6 1 0.000248424 0.000008902 -0.000157942 7 6 -0.000997228 0.000000191 0.000566090 8 1 -0.000082083 -0.000000458 0.000046288 9 6 -0.000994656 0.000003294 0.000564781 10 1 -0.000081678 0.000000726 0.000046094 11 1 -0.000126458 0.000002816 0.000070857 12 1 -0.000127155 -0.000002413 0.000071207 13 6 -0.000951651 0.000000138 0.000527123 14 1 -0.000050208 -0.000001481 0.000055766 15 1 -0.000081146 0.000004400 0.000010981 16 6 -0.000953304 0.000003464 0.000527724 17 1 -0.000081423 -0.000003734 0.000010897 18 1 -0.000050273 0.000001338 0.000055874 19 6 0.000775349 -0.000008128 -0.000420260 20 6 0.000775598 0.000005259 -0.000420340 21 8 0.000092799 -0.000000478 0.000168720 22 8 0.000426449 -0.000024562 -0.000091908 23 8 0.000427543 0.000022543 -0.000092392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026848 RMS 0.000581092 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 = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003971423 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.95885 # 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 0.655476 0.675045 -1.453971 2 6 0 -1.853975 1.411750 0.402270 3 6 0 -1.863472 -1.406264 0.394936 4 6 0 0.652916 -0.674462 -1.454805 5 1 0 0.130250 1.380818 -2.098145 6 1 0 0.125021 -1.377442 -2.099850 7 6 0 -2.426652 0.731435 -0.603829 8 1 0 -2.916373 1.242693 -1.445834 9 6 0 -2.431423 -0.716883 -0.607661 10 1 0 -2.924290 -1.220440 -1.452467 11 1 0 -1.865837 -2.507931 0.407645 12 1 0 -1.849071 2.513330 0.420800 13 6 0 -1.203536 -0.763403 1.556163 14 1 0 -1.708171 -1.132137 2.491750 15 1 0 -0.139438 -1.134069 1.603506 16 6 0 -1.197847 0.758421 1.559807 17 1 0 -0.130960 1.120927 1.607868 18 1 0 -1.698803 1.126410 2.497654 19 6 0 1.533790 1.134898 -0.333075 20 6 0 1.529420 -1.139029 -0.334437 21 8 0 2.050054 -0.003460 0.319784 22 8 0 1.865913 2.219450 0.108603 23 8 0 1.857297 -2.225389 0.105979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.207133 0.000000 3 C 3.754384 2.818039 0.000000 4 C 1.349509 3.753067 3.207692 0.000000 5 H 1.090384 3.192206 4.237712 2.216132 0.000000 6 H 2.216132 4.237525 3.190438 1.090384 2.758265 7 C 3.197723 1.342766 2.425790 3.490623 3.031902 8 H 3.616683 2.138401 3.393230 4.051591 3.118734 9 C 3.490365 2.425796 1.342764 3.198844 3.630987 10 H 4.050628 3.393235 2.138402 3.618633 4.063701 11 H 4.466986 3.919703 1.101744 3.629663 5.038424 12 H 3.628610 1.101747 3.919705 4.465406 3.397849 13 C 3.819157 2.546729 1.482306 3.538398 4.441918 14 H 4.941806 3.295231 2.120352 4.621634 5.546339 15 H 3.640460 3.296028 2.122975 3.192544 4.483259 16 C 3.539013 1.482308 2.546731 3.816591 3.941045 17 H 3.192514 2.122928 3.295374 3.635636 3.724286 18 H 4.621871 2.120408 3.295902 4.939196 4.952931 19 C 1.496432 3.477690 4.304520 2.303910 2.268452 20 C 2.303909 4.300763 3.480677 1.496431 3.379048 21 O 2.356146 4.153440 4.158027 2.356142 3.383527 22 O 2.508382 3.817877 5.209231 3.505757 2.930114 23 O 3.505757 5.204815 3.820809 2.508377 4.565696 6 7 8 9 10 6 H 0.000000 7 C 3.632696 0.000000 8 H 4.067299 1.100084 0.000000 9 C 3.032882 1.448331 2.185784 0.000000 10 H 3.121227 2.185783 2.463155 1.100084 0.000000 11 H 3.395446 3.439635 4.313490 2.135085 2.497593 12 H 5.038732 2.135091 2.497593 3.439642 4.313497 13 C 3.938089 2.897605 3.996275 2.488374 3.495959 14 H 4.950107 3.683982 4.754381 3.209654 4.128388 15 H 3.720755 3.685618 4.760130 3.211931 4.135436 16 C 4.439029 2.488375 3.495959 2.897612 3.996285 17 H 4.478230 3.211465 4.135027 3.684867 4.759237 18 H 5.543704 3.210134 4.128812 3.684758 4.755310 19 C 3.379050 3.990137 4.588443 4.384907 5.164798 20 C 2.268449 4.384257 5.164579 3.992635 4.592619 21 O 3.383520 4.629690 5.416244 4.631713 5.419042 22 O 4.565698 4.598680 5.122556 5.253778 6.100478 23 O 2.930099 5.253461 6.101118 4.601955 5.128572 11 12 13 14 15 11 H 0.000000 12 H 5.021306 0.000000 13 C 2.191145 3.527427 0.000000 14 H 2.502232 4.195011 1.125142 0.000000 15 H 2.509589 4.198233 1.127803 1.802748 0.000000 16 C 3.527428 2.191150 1.521839 2.168677 2.168792 17 H 4.197493 2.509944 2.168823 2.888795 2.255016 18 H 4.195769 2.501889 2.168660 2.258575 2.888059 19 C 5.037493 3.729900 3.829585 4.861008 3.420271 20 C 3.735285 5.032326 3.344326 4.297601 2.557487 21 O 4.649118 4.641940 3.562583 4.485042 2.778506 22 O 6.030217 3.739644 4.518225 5.448541 4.183570 23 O 3.746006 6.024261 3.689056 4.427150 2.724063 16 17 18 19 20 16 C 0.000000 17 H 1.127815 0.000000 18 H 1.125135 1.802742 0.000000 19 C 3.344634 2.557117 4.296831 0.000000 20 C 3.824455 3.411277 4.855345 2.273931 0.000000 21 O 3.559070 2.771323 4.480363 1.410182 1.410170 22 O 3.691506 2.728012 4.428261 1.217225 3.404246 23 O 4.511168 4.172129 5.440635 3.404255 1.217230 21 22 23 21 O 0.000000 22 O 2.240499 0.000000 23 O 2.240499 4.444848 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): 1.1223927 0.7309898 0.6025588 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 454.8931597108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000182 0.000000 0.000029 Rot= 1.000000 0.000000 0.000036 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) = -0.895661296544E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.58D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.03D-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 0.001955702 0.000007087 -0.001316836 2 6 -0.001143377 0.000003557 0.000637771 3 6 -0.001139040 0.000000596 0.000635554 4 6 0.001955509 -0.000013448 -0.001316678 5 1 0.000241597 -0.000010516 -0.000149183 6 1 0.000241619 0.000009737 -0.000149141 7 6 -0.001005447 -0.000000343 0.000562815 8 1 -0.000086424 -0.000000355 0.000048194 9 6 -0.001002863 0.000003825 0.000561526 10 1 -0.000086012 0.000000633 0.000047992 11 1 -0.000113291 0.000002025 0.000063062 12 1 -0.000113970 -0.000001666 0.000063402 13 6 -0.000864914 0.000000166 0.000472621 14 1 -0.000045421 -0.000001092 0.000050313 15 1 -0.000074008 0.000003707 0.000009415 16 6 -0.000866366 0.000003185 0.000473081 17 1 -0.000074255 -0.000003102 0.000009302 18 1 -0.000045446 0.000000975 0.000050408 19 6 0.000728245 -0.000008430 -0.000391365 20 6 0.000728351 0.000005728 -0.000391387 21 8 0.000037036 -0.000000391 0.000186022 22 8 0.000386026 -0.000023743 -0.000078282 23 8 0.000386747 0.000021866 -0.000078608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955702 RMS 0.000552689 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 = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004350739 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.22416 # 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 0.671807 0.674982 -1.465122 2 6 0 -1.863407 1.411764 0.407483 3 6 0 -1.872867 -1.406244 0.400131 4 6 0 0.669246 -0.674452 -1.465955 5 1 0 0.153209 1.380884 -2.114496 6 1 0 0.147977 -1.377579 -2.116199 7 6 0 -2.435255 0.731442 -0.599022 8 1 0 -2.925365 1.242655 -1.440822 9 6 0 -2.440005 -0.716861 -0.602865 10 1 0 -2.933241 -1.220373 -1.447475 11 1 0 -1.876792 -2.507882 0.413722 12 1 0 -1.860093 2.513320 0.426912 13 6 0 -1.210603 -0.763387 1.559987 14 1 0 -1.712710 -1.132281 2.496828 15 1 0 -0.146232 -1.133799 1.604228 16 6 0 -1.204925 0.758432 1.563635 17 1 0 -0.137775 1.120715 1.608576 18 1 0 -1.703343 1.126543 2.502743 19 6 0 1.539891 1.134862 -0.336223 20 6 0 1.535521 -1.139016 -0.337585 21 8 0 2.050290 -0.003463 0.321232 22 8 0 1.868305 2.219400 0.108197 23 8 0 1.859692 -2.225351 0.105571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.236789 0.000000 3 C 3.779687 2.818033 0.000000 4 C 1.349436 3.778412 3.237304 0.000000 5 H 1.090380 3.229252 4.265725 2.216147 0.000000 6 H 2.216147 4.265568 3.227468 1.090379 2.758469 7 C 3.226012 1.342721 2.425755 3.516538 3.068971 8 H 3.641770 2.138360 3.393158 4.073961 3.154451 9 C 3.516260 2.425760 1.342720 3.227098 3.662010 10 H 4.072966 3.393163 2.138362 3.643663 4.091164 11 H 4.489547 3.919674 1.101729 3.657453 5.063130 12 H 3.656473 1.101732 3.919676 4.488027 3.434319 13 C 3.842350 2.546704 1.482270 3.563435 4.467629 14 H 4.964793 3.295487 2.120576 4.646178 5.573326 15 H 3.655377 3.295570 2.122579 3.209677 4.499133 16 C 3.564050 1.482271 2.546706 3.839803 3.969965 17 H 3.209629 2.122531 3.294905 3.650568 3.743477 18 H 4.646417 2.120633 3.296168 4.962189 4.983008 19 C 1.496487 3.494597 4.318143 2.303896 2.268407 20 C 2.303895 4.314431 3.497534 1.496486 3.379067 21 O 2.356176 4.162611 4.167155 2.356173 3.383505 22 O 2.508420 3.829820 5.217939 3.505721 2.930022 23 O 3.505721 5.213561 3.832715 2.508414 4.565711 6 7 8 9 10 6 H 0.000000 7 C 3.663726 0.000000 8 H 4.094776 1.100078 0.000000 9 C 3.069915 1.448316 2.185737 0.000000 10 H 3.156867 2.185737 2.463049 1.100078 0.000000 11 H 3.431877 3.439586 4.313394 2.135044 2.497563 12 H 5.063482 2.135050 2.497563 3.439594 4.313401 13 C 3.967029 2.897518 3.996182 2.488278 3.495876 14 H 4.980196 3.685081 4.755622 3.210861 4.129768 15 H 3.739995 3.684164 4.758512 3.210372 4.133740 16 C 4.464758 2.488278 3.495876 2.897523 3.996190 17 H 4.494116 3.209896 4.133322 3.683397 4.757601 18 H 5.570695 3.211346 4.130196 3.685866 4.756562 19 C 3.379069 4.004198 4.601116 4.397675 5.175995 20 C 2.268405 4.397048 5.175808 4.006668 4.605248 21 O 3.383499 4.637572 5.423541 4.639574 5.426305 22 O 4.565712 4.608124 5.131546 5.262012 6.107945 23 O 2.930008 5.261716 6.108614 4.611379 5.137523 11 12 13 14 15 11 H 0.000000 12 H 5.021247 0.000000 13 C 2.191117 3.527393 0.000000 14 H 2.501706 4.194840 1.125107 0.000000 15 H 2.510029 4.198198 1.127851 1.802940 0.000000 16 C 3.527395 2.191122 1.521834 2.168754 2.168644 17 H 4.197448 2.510390 2.168677 2.888841 2.254534 18 H 4.195609 2.501358 2.168736 2.258852 2.888092 19 C 5.050320 3.747321 3.842418 4.872939 3.428583 20 C 3.752617 5.045216 3.359029 4.311026 2.568843 21 O 4.658610 4.651501 3.570073 4.490838 2.783603 22 O 6.038733 3.753521 4.525968 5.455547 4.188128 23 O 3.759800 6.032832 3.698564 4.435648 2.731517 16 17 18 19 20 16 C 0.000000 17 H 1.127863 0.000000 18 H 1.125100 1.802934 0.000000 19 C 3.359341 2.568464 4.310263 0.000000 20 C 3.837316 3.419627 4.867285 2.273883 0.000000 21 O 3.566577 2.776447 4.486164 1.410156 1.410145 22 O 3.701009 2.735435 4.436762 1.217205 3.404178 23 O 4.518937 4.176728 5.447646 3.404187 1.217209 21 22 23 21 O 0.000000 22 O 2.240452 0.000000 23 O 2.240452 4.444760 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): 1.1203764 0.7257124 0.5995580 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 454.3577279781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000165 0.000000 0.000019 Rot= 1.000000 0.000000 0.000033 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) = -0.899289224417E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.88D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.83D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.01D-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 0.001888318 0.000007846 -0.001252114 2 6 -0.001060063 0.000002680 0.000586718 3 6 -0.001055832 0.000001151 0.000584591 4 6 0.001888051 -0.000013956 -0.001251928 5 1 0.000234788 -0.000011233 -0.000140690 6 1 0.000234787 0.000010471 -0.000140644 7 6 -0.001006677 -0.000000485 0.000557320 8 1 -0.000089598 -0.000000298 0.000049670 9 6 -0.001004092 0.000003939 0.000556060 10 1 -0.000089187 0.000000581 0.000049461 11 1 -0.000102099 0.000001456 0.000056464 12 1 -0.000102760 -0.000001130 0.000056794 13 6 -0.000784199 0.000000125 0.000422432 14 1 -0.000040388 -0.000000759 0.000045462 15 1 -0.000067361 0.000003151 0.000007341 16 6 -0.000785464 0.000002982 0.000422763 17 1 -0.000067585 -0.000002597 0.000007196 18 1 -0.000040375 0.000000661 0.000045544 19 6 0.000684488 -0.000008671 -0.000365246 20 6 0.000684470 0.000006131 -0.000365202 21 8 -0.000013537 -0.000000311 0.000198842 22 8 0.000346966 -0.000023215 -0.000065324 23 8 0.000347350 0.000021482 -0.000065512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888318 RMS 0.000526543 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004747285 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.48948 # 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 0.688329 0.674922 -1.476255 2 6 0 -1.872593 1.411774 0.412515 3 6 0 -1.882016 -1.406220 0.405145 4 6 0 0.685766 -0.674446 -1.477085 5 1 0 0.176533 1.380948 -2.130864 6 1 0 0.171297 -1.377716 -2.132564 7 6 0 -2.444257 0.731449 -0.594039 8 1 0 -2.935079 1.242622 -1.435440 9 6 0 -2.448983 -0.716837 -0.597894 10 1 0 -2.942911 -1.220310 -1.442116 11 1 0 -1.887178 -2.507831 0.419440 12 1 0 -1.870548 2.513306 0.432664 13 6 0 -1.217313 -0.763371 1.563566 14 1 0 -1.716916 -1.132397 2.501659 15 1 0 -0.152702 -1.133563 1.604765 16 6 0 -1.211645 0.758443 1.567216 17 1 0 -0.144265 1.120534 1.609096 18 1 0 -1.707546 1.126650 2.507585 19 6 0 1.545911 1.134829 -0.339298 20 6 0 1.541540 -1.139006 -0.340660 21 8 0 2.050226 -0.003465 0.322839 22 8 0 1.870557 2.219355 0.107857 23 8 0 1.861945 -2.225317 0.105230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266302 0.000000 3 C 3.804930 2.818019 0.000000 4 C 1.349371 3.803696 3.266770 0.000000 5 H 1.090377 3.266290 4.293865 2.216165 0.000000 6 H 2.216165 4.293736 3.264487 1.090376 2.758669 7 C 3.254934 1.342681 2.425719 3.543071 3.106802 8 H 3.667838 2.138323 3.393091 4.097243 3.191376 9 C 3.542773 2.425724 1.342679 3.255983 3.693784 10 H 4.096215 3.393096 2.138325 3.669671 4.119690 11 H 4.511852 3.919638 1.101715 3.684854 5.087785 12 H 3.683949 1.101718 3.919639 4.510393 3.470512 13 C 3.865316 2.546677 1.482236 3.588200 4.493298 14 H 4.987525 3.295689 2.120757 4.670440 5.600208 15 H 3.670236 3.295182 2.122253 3.226704 4.515095 16 C 3.588815 1.482237 2.546679 3.862785 3.998793 17 H 3.226635 2.122203 3.294505 3.665436 3.762716 18 H 4.670680 2.120814 3.296381 4.984926 5.012946 19 C 1.496539 3.511139 4.331491 2.303884 2.268365 20 C 2.303883 4.327823 3.514024 1.496539 3.379089 21 O 2.356206 4.171265 4.175766 2.356203 3.383486 22 O 2.508455 3.841377 5.226373 3.505689 2.929934 23 O 3.505689 5.222033 3.844231 2.508450 4.565729 6 7 8 9 10 6 H 0.000000 7 C 3.695505 0.000000 8 H 4.123315 1.100073 0.000000 9 C 3.107707 1.448299 2.185693 0.000000 10 H 3.193710 2.185692 2.462954 1.100073 0.000000 11 H 3.468026 3.439536 4.313302 2.135006 2.497533 12 H 5.088180 2.135012 2.497534 3.439543 4.313310 13 C 3.995877 2.897437 3.996094 2.488189 3.495798 14 H 5.010145 3.685959 4.756616 3.211829 4.130878 15 H 3.759284 3.682965 4.757176 3.209093 4.132345 16 C 4.490443 2.488189 3.495797 2.897440 3.996101 17 H 4.510083 3.208606 4.131918 3.682182 4.756244 18 H 5.597578 3.212320 4.131311 3.686756 4.757571 19 C 3.379090 4.018588 4.614371 4.410751 5.187717 20 C 2.268363 4.410145 5.187564 4.021029 4.618454 21 O 3.383480 4.645550 5.431164 4.647529 5.433892 22 O 4.565730 4.617807 5.141003 5.270459 6.115814 23 O 2.929922 5.270182 6.116511 4.621039 5.146937 11 12 13 14 15 11 H 0.000000 12 H 5.021181 0.000000 13 C 2.191092 3.527359 0.000000 14 H 2.501288 4.194698 1.125079 0.000000 15 H 2.510381 4.198150 1.127890 1.803105 0.000000 16 C 3.527362 2.191096 1.521829 2.168816 2.168515 17 H 4.197387 2.510749 2.168548 2.888875 2.254117 18 H 4.195482 2.500935 2.168797 2.259075 2.888111 19 C 5.062682 3.764083 3.854797 4.884403 3.436607 20 C 3.769289 5.057643 3.373195 4.323928 2.579760 21 O 4.667368 4.660329 3.576824 4.495898 2.788072 22 O 6.046812 3.766666 4.533286 5.462096 4.192418 23 O 3.772859 6.040965 3.707541 4.443601 2.738491 16 17 18 19 20 16 C 0.000000 17 H 1.127902 0.000000 18 H 1.125072 1.803099 0.000000 19 C 3.373511 2.579368 4.323169 0.000000 20 C 3.849718 3.427682 4.878755 2.273839 0.000000 21 O 3.573343 2.780939 4.491227 1.410132 1.410122 22 O 3.709981 2.742377 4.444718 1.217185 3.404116 23 O 4.526277 4.181054 5.454196 3.404125 1.217189 21 22 23 21 O 0.000000 22 O 2.240408 0.000000 23 O 2.240408 4.444681 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): 1.1184410 0.7205365 0.5965829 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 453.8327576298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000148 0.000000 0.000010 Rot= 1.000000 0.000000 0.000031 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) = -0.902749108809E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.56D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.99D-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 0.001823439 0.000008458 -0.001190181 2 6 -0.000985852 0.000001897 0.000541390 3 6 -0.000981725 0.000001655 0.000539349 4 6 0.001823092 -0.000014333 -0.001189955 5 1 0.000227890 -0.000011845 -0.000132456 6 1 0.000227874 0.000011101 -0.000132407 7 6 -0.001001388 -0.000000373 0.000549739 8 1 -0.000091689 -0.000000278 0.000050739 9 6 -0.000998827 0.000003774 0.000548503 10 1 -0.000091279 0.000000559 0.000050526 11 1 -0.000092554 0.000001060 0.000050859 12 1 -0.000093201 -0.000000765 0.000051180 13 6 -0.000709423 0.000000031 0.000376356 14 1 -0.000035285 -0.000000479 0.000041121 15 1 -0.000061213 0.000002709 0.000004956 16 6 -0.000710517 0.000002848 0.000376573 17 1 -0.000061415 -0.000002203 0.000004781 18 1 -0.000035234 0.000000394 0.000041191 19 6 0.000643596 -0.000008846 -0.000341484 20 6 0.000643460 0.000006453 -0.000341395 21 8 -0.000058794 -0.000000227 0.000207308 22 8 0.000309485 -0.000022931 -0.000053319 23 8 0.000309559 0.000021341 -0.000053377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823439 RMS 0.000502161 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005152609 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.75480 # 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 0.705031 0.674866 -1.487356 2 6 0 -1.881558 1.411781 0.417385 3 6 0 -1.890942 -1.406195 0.409997 4 6 0 0.702464 -0.674443 -1.488184 5 1 0 0.200183 1.381008 -2.147211 6 1 0 0.194941 -1.377849 -2.148907 7 6 0 -2.453611 0.731455 -0.588899 8 1 0 -2.945445 1.242596 -1.429722 9 6 0 -2.458314 -0.716812 -0.592765 10 1 0 -2.953231 -1.220250 -1.436421 11 1 0 -1.897071 -2.507780 0.424848 12 1 0 -1.880513 2.513290 0.438107 13 6 0 -1.223664 -0.763356 1.566902 14 1 0 -1.720746 -1.132491 2.506265 15 1 0 -0.158841 -1.133355 1.605074 16 6 0 -1.218006 0.758454 1.570554 17 1 0 -0.150423 1.120379 1.609384 18 1 0 -1.711369 1.126735 2.512201 19 6 0 1.551848 1.134798 -0.342305 20 6 0 1.547475 -1.138997 -0.343666 21 8 0 2.049867 -0.003467 0.324583 22 8 0 1.872660 2.219313 0.107585 23 8 0 1.864047 -2.225286 0.104958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.295682 0.000000 3 C 3.830122 2.818001 0.000000 4 C 1.349312 3.828928 3.296104 0.000000 5 H 1.090374 3.303293 4.322108 2.216186 0.000000 6 H 2.216186 4.322006 3.301469 1.090374 2.758862 7 C 3.284425 1.342645 2.425683 3.570165 3.145295 8 H 3.694809 2.138290 3.393027 4.121371 3.229385 9 C 3.569847 2.425687 1.342643 3.285436 3.726225 10 H 4.120308 3.393032 2.138292 3.696578 4.149191 11 H 4.533949 3.919598 1.101702 3.711926 5.112400 12 H 3.711098 1.101705 3.919600 4.532550 3.506456 13 C 3.888038 2.546651 1.482205 3.612676 4.518880 14 H 5.009984 3.295845 2.120901 4.694398 5.626943 15 H 3.684977 3.294855 2.121985 3.243561 4.531066 16 C 3.613290 1.482206 2.546652 3.885521 4.027482 17 H 3.243467 2.121934 3.294163 3.680180 3.781912 18 H 4.694638 2.120959 3.296550 5.007386 5.042698 19 C 1.496588 3.527340 4.344583 2.303876 2.268326 20 C 2.303875 4.340960 3.530172 1.496588 3.379111 21 O 2.356235 4.179430 4.183887 2.356232 3.383470 22 O 2.508488 3.852562 5.234545 3.505661 2.929853 23 O 3.505662 5.230241 3.855373 2.508484 4.565749 6 7 8 9 10 6 H 0.000000 7 C 3.727951 0.000000 8 H 4.152828 1.100068 0.000000 9 C 3.146157 1.448280 2.185651 0.000000 10 H 3.231634 2.185651 2.462868 1.100067 0.000000 11 H 3.503922 3.439486 4.313216 2.134970 2.497504 12 H 5.112838 2.134975 2.497505 3.439492 4.313224 13 C 4.024584 2.897362 3.996014 2.488109 3.495726 14 H 5.039909 3.686655 4.757407 3.212598 4.131766 15 H 3.778532 3.681983 4.756079 3.208049 4.131205 16 C 4.516037 2.488108 3.495725 2.897364 3.996019 17 H 4.526054 3.207551 4.130769 3.681181 4.755124 18 H 5.624312 3.213097 4.132206 3.687466 4.758380 19 C 3.379112 4.033262 4.628147 4.424092 5.199911 20 C 2.268324 4.423508 5.199792 4.035671 4.632178 21 O 3.383464 4.653587 5.439063 4.655543 5.441754 22 O 4.565750 4.627681 5.150867 5.279077 6.124032 23 O 2.929842 5.278819 6.124758 4.630887 5.156754 11 12 13 14 15 11 H 0.000000 12 H 5.021114 0.000000 13 C 2.191068 3.527327 0.000000 14 H 2.500961 4.194582 1.125057 0.000000 15 H 2.510661 4.198093 1.127920 1.803245 0.000000 16 C 3.527329 2.191073 1.521824 2.168864 2.168401 17 H 4.197314 2.511036 2.168435 2.888898 2.253754 18 H 4.195382 2.500602 2.168845 2.259253 2.888118 19 C 5.074637 3.780264 3.866721 4.895388 3.444308 20 C 3.785377 5.069662 3.386826 4.336291 2.590200 21 O 4.675463 4.668495 3.582847 4.500216 2.791898 22 O 6.054497 3.779150 4.540170 5.468164 4.196409 23 O 3.785253 6.048704 3.715977 4.450979 2.744948 16 17 18 19 20 16 C 0.000000 17 H 1.127933 0.000000 18 H 1.125050 1.803239 0.000000 19 C 3.387146 2.589792 4.335534 0.000000 20 C 3.861663 3.435410 4.889742 2.273799 0.000000 21 O 3.579380 2.784783 4.495545 1.410110 1.410100 22 O 3.718414 2.748803 4.452097 1.217167 3.404059 23 O 4.533180 4.185076 5.460262 3.404067 1.217171 21 22 23 21 O 0.000000 22 O 2.240367 0.000000 23 O 2.240366 4.444608 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): 1.1165849 0.7154644 0.5936370 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 453.3186331966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000130 0.000000 0.000001 Rot= 1.000000 0.000000 0.000028 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) = -0.906051071448E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.69D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.55D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.94D-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 0.001759954 0.000008946 -0.001130215 2 6 -0.000919112 0.000001155 0.000500836 3 6 -0.000915089 0.000002143 0.000498867 4 6 0.001759560 -0.000014597 -0.001129978 5 1 0.000220862 -0.000012351 -0.000124436 6 1 0.000220834 0.000011627 -0.000124387 7 6 -0.000990097 -0.000000073 0.000540186 8 1 -0.000092796 -0.000000290 0.000051433 9 6 -0.000987563 0.000003400 0.000538975 10 1 -0.000092390 0.000000566 0.000051213 11 1 -0.000084354 0.000000794 0.000046066 12 1 -0.000084988 -0.000000523 0.000046379 13 6 -0.000640354 -0.000000106 0.000334148 14 1 -0.000030249 -0.000000246 0.000037207 15 1 -0.000055555 0.000002365 0.000002426 16 6 -0.000641280 0.000002773 0.000334250 17 1 -0.000055740 -0.000001901 0.000002222 18 1 -0.000030162 0.000000169 0.000037264 19 6 0.000605145 -0.000008971 -0.000319702 20 6 0.000604896 0.000006717 -0.000319563 21 8 -0.000098772 -0.000000154 0.000211677 22 8 0.000273724 -0.000022826 -0.000042466 23 8 0.000273526 0.000021382 -0.000042404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759954 RMS 0.000479107 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 = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.005564781 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.02012 # 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 0.721898 0.674813 -1.498413 2 6 0 -1.890323 1.411786 0.422110 3 6 0 -1.899667 -1.406168 0.414703 4 6 0 0.719328 -0.674444 -1.499239 5 1 0 0.224123 1.381062 -2.163504 6 1 0 0.218872 -1.377977 -2.165195 7 6 0 -2.463276 0.731461 -0.583619 8 1 0 -2.956397 1.242574 -1.423698 9 6 0 -2.467954 -0.716786 -0.587498 10 1 0 -2.964134 -1.220195 -1.430422 11 1 0 -1.906542 -2.507730 0.429990 12 1 0 -1.890058 2.513274 0.443285 13 6 0 -1.229664 -0.763341 1.570000 14 1 0 -1.724173 -1.132565 2.510664 15 1 0 -0.164651 -1.133170 1.605118 16 6 0 -1.224014 0.758464 1.573652 17 1 0 -0.156248 1.120246 1.609403 18 1 0 -1.714785 1.126802 2.516610 19 6 0 1.557702 1.134768 -0.345248 20 6 0 1.553326 -1.138990 -0.346607 21 8 0 2.049223 -0.003469 0.326447 22 8 0 1.874607 2.219274 0.107379 23 8 0 1.865991 -2.225258 0.104753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.324942 0.000000 3 C 3.855270 2.817979 0.000000 4 C 1.349259 3.854116 3.325317 0.000000 5 H 1.090373 3.340244 4.350436 2.216208 0.000000 6 H 2.216208 4.350359 3.338395 1.090372 2.759044 7 C 3.314422 1.342612 2.425647 3.597762 3.184357 8 H 3.722605 2.138260 3.392968 4.146277 3.268364 9 C 3.597425 2.425650 1.342611 3.315393 3.759260 10 H 4.145180 3.392973 2.138261 3.724309 4.179585 11 H 4.555877 3.919557 1.101689 3.738724 5.136988 12 H 3.737974 1.101692 3.919558 4.554540 3.542177 13 C 3.910504 2.546625 1.482176 3.636853 4.544339 14 H 5.032155 3.295965 2.121016 4.718039 5.653497 15 H 3.699551 3.294579 2.121768 3.260196 4.546979 16 C 3.637466 1.482176 2.546626 3.908000 4.055992 17 H 3.260073 2.121715 3.293871 3.694753 3.800991 18 H 4.718276 2.121075 3.296685 5.029556 5.072227 19 C 1.496635 3.543226 4.357440 2.303869 2.268292 20 C 2.303868 4.353860 3.546003 1.496634 3.379135 21 O 2.356263 4.187138 4.191550 2.356259 3.383456 22 O 2.508519 3.863391 5.242464 3.505638 2.929780 23 O 3.505638 5.238196 3.866156 2.508516 4.565770 6 7 8 9 10 6 H 0.000000 7 C 3.760988 0.000000 8 H 4.183233 1.100063 0.000000 9 C 3.185175 1.448260 2.185612 0.000000 10 H 3.270523 2.185611 2.462790 1.100062 0.000000 11 H 3.539592 3.439435 4.313135 2.134934 2.497474 12 H 5.137469 2.134939 2.497475 3.439442 4.313143 13 C 4.053112 2.897293 3.995940 2.488037 3.495660 14 H 5.069449 3.687201 4.758032 3.213205 4.132474 15 H 3.797668 3.681182 4.755180 3.207202 4.130276 16 C 4.541506 2.488035 3.495658 2.897294 3.995944 17 H 4.541962 3.206692 4.129830 3.680358 4.754200 18 H 5.650862 3.213713 4.132921 3.688030 4.759026 19 C 3.379135 4.048177 4.642388 4.437661 5.212529 20 C 2.268290 4.437099 5.212444 4.050552 4.646364 21 O 3.383451 4.661651 5.447189 4.663583 5.449841 22 O 4.565771 4.637703 5.161080 5.287829 6.132552 23 O 2.929769 5.287589 6.133306 4.640881 5.166916 11 12 13 14 15 11 H 0.000000 12 H 5.021048 0.000000 13 C 2.191046 3.527295 0.000000 14 H 2.500708 4.194486 1.125040 0.000000 15 H 2.510882 4.198028 1.127945 1.803365 0.000000 16 C 3.527298 2.191051 1.521819 2.168903 2.168299 17 H 4.197231 2.511266 2.168334 2.888913 2.253436 18 H 4.195304 2.500340 2.168882 2.259394 2.888115 19 C 5.086234 3.795934 3.878196 4.905888 3.451662 20 C 3.800953 5.081324 3.399931 4.348108 2.600137 21 O 4.682961 4.676065 3.588165 4.503797 2.795079 22 O 6.061826 3.791039 4.546619 5.473739 4.200081 23 O 3.797049 6.056087 3.723873 4.457765 2.750865 16 17 18 19 20 16 C 0.000000 17 H 1.127957 0.000000 18 H 1.125033 1.803359 0.000000 19 C 3.400254 2.599711 4.347352 0.000000 20 C 3.873157 3.442784 4.900242 2.273763 0.000000 21 O 3.584710 2.787977 4.499120 1.410090 1.410080 22 O 3.726309 2.754689 4.458881 1.217150 3.404007 23 O 4.539646 4.188773 5.465831 3.404015 1.217154 21 22 23 21 O 0.000000 22 O 2.240328 0.000000 23 O 2.240328 4.444541 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): 1.1148067 0.7104968 0.5907225 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 452.8155691149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000113 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000025 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) = -0.909202566689E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.62D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.95D-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 0.001697007 0.000009321 -0.001071618 2 6 -0.000858428 0.000000437 0.000464234 3 6 -0.000854505 0.000002634 0.000462329 4 6 0.001696556 -0.000014755 -0.001071365 5 1 0.000213674 -0.000012760 -0.000116598 6 1 0.000213638 0.000012054 -0.000116550 7 6 -0.000973367 0.000000356 0.000528797 8 1 -0.000093008 -0.000000327 0.000051764 9 6 -0.000970874 0.000002879 0.000527611 10 1 -0.000092607 0.000000595 0.000051542 11 1 -0.000077233 0.000000621 0.000041922 12 1 -0.000077852 -0.000000372 0.000042229 13 6 -0.000576676 -0.000000276 0.000295526 14 1 -0.000025382 -0.000000046 0.000033647 15 1 -0.000050372 0.000002097 -0.000000126 16 6 -0.000577452 0.000002746 0.000295524 17 1 -0.000050543 -0.000001671 -0.000000357 18 1 -0.000025260 -0.000000024 0.000033691 19 6 0.000568715 -0.000009026 -0.000299579 20 6 0.000568383 0.000006904 -0.000299404 21 8 -0.000133590 -0.000000076 0.000212297 22 8 0.000239817 -0.000022884 -0.000032839 23 8 0.000239360 0.000021575 -0.000032677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697007 RMS 0.000457025 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 = 0.000000007 at pt 73 Maximum DWI gradient std dev = 0.005985850 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.28545 # 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 0.738922 0.674763 -1.509417 2 6 0 -1.898909 1.411789 0.426706 3 6 0 -1.908213 -1.406141 0.419280 4 6 0 0.736347 -0.674447 -1.510239 5 1 0 0.248323 1.381108 -2.179715 6 1 0 0.243063 -1.378098 -2.181401 7 6 0 -2.473211 0.731467 -0.578216 8 1 0 -2.967872 1.242557 -1.417397 9 6 0 -2.477864 -0.716759 -0.582106 10 1 0 -2.975559 -1.220143 -1.424146 11 1 0 -1.915652 -2.507682 0.434904 12 1 0 -1.899243 2.513258 0.448236 13 6 0 -1.235319 -0.763326 1.572868 14 1 0 -1.727181 -1.132624 2.514873 15 1 0 -0.170135 -1.133005 1.604874 16 6 0 -1.229676 0.758473 1.576519 17 1 0 -0.161747 1.120130 1.609130 18 1 0 -1.717777 1.126853 2.520829 19 6 0 1.563472 1.134741 -0.348132 20 6 0 1.559092 -1.138984 -0.349489 21 8 0 2.048307 -0.003470 0.328411 22 8 0 1.876395 2.219238 0.107237 23 8 0 1.867774 -2.225231 0.104612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.354091 0.000000 3 C 3.880380 2.817955 0.000000 4 C 1.349212 3.879266 3.354417 0.000000 5 H 1.090373 3.377125 4.378833 2.216230 0.000000 6 H 2.216230 4.378782 3.375250 1.090372 2.759212 7 C 3.344869 1.342582 2.425611 3.625814 3.223908 8 H 3.751157 2.138232 3.392913 4.171901 3.308207 9 C 3.625458 2.425615 1.342581 3.345799 3.792821 10 H 4.170768 3.392918 2.138233 3.752791 4.210797 11 H 4.577674 3.919515 1.101677 3.765293 5.161561 12 H 3.764623 1.101679 3.919516 4.576399 3.577699 13 C 3.932709 2.546599 1.482148 3.660726 4.569647 14 H 5.054030 3.296054 2.121107 4.741353 5.679844 15 H 3.713922 3.294346 2.121592 3.276571 4.562784 16 C 3.661337 1.482149 2.546600 3.930214 4.084294 17 H 3.276414 2.121537 3.293620 3.709116 3.819897 18 H 4.741586 2.121168 3.296792 5.051428 5.101502 19 C 1.496678 3.558821 4.370080 2.303864 2.268262 20 C 2.303864 4.366542 3.561542 1.496678 3.379158 21 O 2.356289 4.194417 4.198785 2.356286 3.383445 22 O 2.508549 3.873880 5.250143 3.505617 2.929715 23 O 3.505618 5.245909 3.876596 2.508546 4.565792 6 7 8 9 10 6 H 0.000000 7 C 3.794550 0.000000 8 H 4.214455 1.100058 0.000000 9 C 3.224679 1.448239 2.185575 0.000000 10 H 3.310274 2.185574 2.462721 1.100058 0.000000 11 H 3.575061 3.439386 4.313059 2.134900 2.497444 12 H 5.162084 2.134905 2.497445 3.439392 4.313067 13 C 4.081432 2.897231 3.995872 2.487971 3.495599 14 H 5.098736 3.687627 4.758523 3.213682 4.133035 15 H 3.816632 3.680530 4.754445 3.206518 4.129523 16 C 4.566822 2.487969 3.495597 2.897231 3.995875 17 H 4.557755 3.205995 4.129066 3.679684 4.753438 18 H 5.677204 3.214201 4.133491 3.688475 4.759541 19 C 3.379159 4.063296 4.657041 4.451425 5.225523 20 C 2.268261 4.450884 5.225473 4.065636 4.660959 21 O 3.383439 4.669715 5.455500 4.671621 5.458112 22 O 4.565793 4.647836 5.171589 5.296682 6.141330 23 O 2.929706 5.296458 6.142112 4.650982 5.177372 11 12 13 14 15 11 H 0.000000 12 H 5.020984 0.000000 13 C 2.191026 3.527265 0.000000 14 H 2.500515 4.194407 1.125026 0.000000 15 H 2.511054 4.197959 1.127964 1.803466 0.000000 16 C 3.527268 2.191030 1.521814 2.168932 2.168207 17 H 4.197143 2.511448 2.168243 2.888920 2.253155 18 H 4.195245 2.500138 2.168911 2.259504 2.888101 19 C 5.097518 3.811156 3.889232 4.915907 3.458656 20 C 3.816078 5.092673 3.412522 4.359381 2.609559 21 O 4.689924 4.683101 3.592806 4.506653 2.797624 22 O 6.068835 3.802390 4.552639 5.478819 4.203420 23 O 3.808304 6.063149 3.731236 4.463950 2.756233 16 17 18 19 20 16 C 0.000000 17 H 1.127977 0.000000 18 H 1.125019 1.803461 0.000000 19 C 3.412849 2.609112 4.358623 0.000000 20 C 3.884209 3.449793 4.910256 2.273730 0.000000 21 O 3.589361 2.790531 4.501969 1.410071 1.410061 22 O 3.733671 2.760026 4.465065 1.217134 3.403959 23 O 4.545679 4.192132 5.470901 3.403967 1.217138 21 22 23 21 O 0.000000 22 O 2.240291 0.000000 23 O 2.240291 4.444479 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): 1.1131049 0.7056333 0.5878407 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 452.3236475065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000097 0.000000 -0.000015 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) = -0.912208920504E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=6.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.53D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.89D-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 0.001633919 0.000009610 -0.001013954 2 6 -0.000802592 -0.000000268 0.000430875 3 6 -0.000798780 0.000003131 0.000429032 4 6 0.001633455 -0.000014834 -0.001013707 5 1 0.000206312 -0.000013080 -0.000108912 6 1 0.000206268 0.000012393 -0.000108865 7 6 -0.000951792 0.000000847 0.000515706 8 1 -0.000092434 -0.000000381 0.000051774 9 6 -0.000949333 0.000002277 0.000514538 10 1 -0.000092042 0.000000638 0.000051548 11 1 -0.000070990 0.000000514 0.000038313 12 1 -0.000071595 -0.000000284 0.000038612 13 6 -0.000518035 -0.000000476 0.000260201 14 1 -0.000020754 0.000000121 0.000030377 15 1 -0.000045639 0.000001895 -0.000002603 16 6 -0.000518671 0.000002765 0.000260105 17 1 -0.000045798 -0.000001504 -0.000002860 18 1 -0.000020598 -0.000000189 0.000030409 19 6 0.000534016 -0.000009035 -0.000280833 20 6 0.000533602 0.000007040 -0.000280631 21 8 -0.000163468 -0.000000010 0.000209581 22 8 0.000207817 -0.000023049 -0.000024482 23 8 0.000207133 0.000021878 -0.000024225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633919 RMS 0.000435633 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006421028 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.55077 # 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 0.756091 0.674714 -1.520355 2 6 0 -1.907333 1.411792 0.431186 3 6 0 -1.916596 -1.406114 0.423741 4 6 0 0.753511 -0.674453 -1.521175 5 1 0 0.272757 1.381147 -2.195821 6 1 0 0.267487 -1.378212 -2.197500 7 6 0 -2.483383 0.731474 -0.572701 8 1 0 -2.979814 1.242544 -1.410841 9 6 0 -2.488009 -0.716732 -0.576605 10 1 0 -2.987450 -1.220094 -1.417617 11 1 0 -1.924452 -2.507636 0.439624 12 1 0 -1.908121 2.513243 0.452993 13 6 0 -1.240640 -0.763312 1.575513 14 1 0 -1.729762 -1.132671 2.518908 15 1 0 -0.175303 -1.132856 1.604326 16 6 0 -1.235004 0.758482 1.579162 17 1 0 -0.166928 1.120029 1.608547 18 1 0 -1.720338 1.126892 2.524874 19 6 0 1.569159 1.134716 -0.350959 20 6 0 1.564774 -1.138980 -0.352314 21 8 0 2.047131 -0.003471 0.330455 22 8 0 1.878020 2.219205 0.107155 23 8 0 1.869392 -2.225207 0.104532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.383138 0.000000 3 C 3.905459 2.817931 0.000000 4 C 1.349171 3.904385 3.383415 0.000000 5 H 1.090373 3.413927 4.407289 2.216251 0.000000 6 H 2.216251 4.407261 3.412023 1.090373 2.759365 7 C 3.375716 1.342555 2.425577 3.654274 3.263879 8 H 3.780398 2.138206 3.392862 4.198187 3.348824 9 C 3.653898 2.425580 1.342554 3.376604 3.826851 10 H 4.197017 3.392867 2.138207 3.781962 4.242759 11 H 4.599367 3.919474 1.101665 3.791672 5.186129 12 H 3.791084 1.101667 3.919475 4.598156 3.613044 13 C 3.954649 2.546574 1.482123 3.684292 4.594783 14 H 5.075603 3.296120 2.121180 4.764334 5.705965 15 H 3.728060 3.294149 2.121450 3.292656 4.578437 16 C 3.684899 1.482123 2.546574 3.952162 4.112366 17 H 3.292460 2.121395 3.293403 3.723242 3.838583 18 H 4.764560 2.121241 3.296877 5.072995 5.130500 19 C 1.496719 3.574146 4.382518 2.303861 2.268238 20 C 2.303861 4.379022 3.576809 1.496719 3.379182 21 O 2.356314 4.201297 4.205620 2.356311 3.383436 22 O 2.508578 3.884046 5.257592 3.505600 2.929660 23 O 3.505601 5.253391 3.886710 2.508575 4.565814 6 7 8 9 10 6 H 0.000000 7 C 3.828581 0.000000 8 H 4.246429 1.100053 0.000000 9 C 3.264601 1.448219 2.185540 0.000000 10 H 3.350796 2.185540 2.462659 1.100053 0.000000 11 H 3.610349 3.439337 4.312988 2.134867 2.497414 12 H 5.186695 2.134871 2.497415 3.439343 4.312996 13 C 4.109523 2.897173 3.995809 2.487912 3.495543 14 H 5.127748 3.687957 4.758908 3.214054 4.133479 15 H 3.835381 3.680001 4.753845 3.205967 4.128912 16 C 4.591963 2.487910 3.495540 2.897173 3.995812 17 H 4.573393 3.205430 4.128443 3.679130 4.752808 18 H 5.703316 3.214586 4.133946 3.688826 4.759953 19 C 3.379182 4.078587 4.672059 4.465354 5.238852 20 C 2.268237 4.464834 5.238838 4.080889 4.675916 21 O 3.383431 4.677755 5.463958 4.679636 5.466528 22 O 4.565814 4.658045 5.182348 5.305607 6.150325 23 O 2.929651 5.305399 6.151135 4.661158 5.188073 11 12 13 14 15 11 H 0.000000 12 H 5.020923 0.000000 13 C 2.191006 3.527235 0.000000 14 H 2.500371 4.194342 1.125016 0.000000 15 H 2.511189 4.197888 1.127979 1.803553 0.000000 16 C 3.527239 2.191011 1.521809 2.168955 2.168124 17 H 4.197049 2.511594 2.168161 2.888921 2.252905 18 H 4.195203 2.499984 2.168932 2.259591 2.888080 19 C 5.108529 3.825984 3.899843 4.925450 3.465281 20 C 3.830807 5.103749 3.424616 4.370117 2.618462 21 O 4.696406 4.689657 3.596799 4.508807 2.799548 22 O 6.075553 3.813257 4.558237 5.483403 4.206420 23 O 3.819071 6.069921 3.738078 4.469537 2.761049 16 17 18 19 20 16 C 0.000000 17 H 1.127992 0.000000 18 H 1.125009 1.803547 0.000000 19 C 3.424946 2.617991 4.369355 0.000000 20 C 3.894833 3.456427 4.919791 2.273700 0.000000 21 O 3.593362 2.792459 4.504110 1.410053 1.410043 22 O 3.740513 2.764810 4.470647 1.217120 3.403915 23 O 4.551287 4.195148 5.475471 3.403923 1.217123 21 22 23 21 O 0.000000 22 O 2.240256 0.000000 23 O 2.240255 4.444421 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): 1.1114783 0.7008726 0.5849925 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 451.8428560857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000080 0.000000 -0.000022 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) = -0.915073880116E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.49D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-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 0.001570303 0.000009821 -0.000956988 2 6 -0.000750698 -0.000000959 0.000400210 3 6 -0.000746983 0.000003631 0.000398414 4 6 0.001569813 -0.000014840 -0.000956746 5 1 0.000198781 -0.000013325 -0.000101368 6 1 0.000198740 0.000012657 -0.000101326 7 6 -0.000925963 0.000001367 0.000501077 8 1 -0.000091171 -0.000000451 0.000051486 9 6 -0.000923563 0.000001633 0.000499940 10 1 -0.000090784 0.000000695 0.000051255 11 1 -0.000065435 0.000000452 0.000035122 12 1 -0.000066028 -0.000000240 0.000035417 13 6 -0.000464061 -0.000000696 0.000227900 14 1 -0.000016410 0.000000266 0.000027347 15 1 -0.000041328 0.000001742 -0.000004941 16 6 -0.000464562 0.000002819 0.000227713 17 1 -0.000041478 -0.000001383 -0.000005219 18 1 -0.000016224 -0.000000329 0.000027363 19 6 0.000500771 -0.000008977 -0.000263212 20 6 0.000500286 0.000007110 -0.000262995 21 8 -0.000188652 0.000000051 0.000203960 22 8 0.000177766 -0.000023308 -0.000017374 23 8 0.000176881 0.000022264 -0.000017036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570303 RMS 0.000414732 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006876478 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.81610 # 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 0.773397 0.674668 -1.531219 2 6 0 -1.915611 1.411794 0.435562 3 6 0 -1.924832 -1.406086 0.428098 4 6 0 0.770813 -0.674462 -1.532036 5 1 0 0.297407 1.381179 -2.211802 6 1 0 0.292126 -1.378319 -2.213475 7 6 0 -2.493761 0.731481 -0.567086 8 1 0 -2.992175 1.242535 -1.404053 9 6 0 -2.498360 -0.716705 -0.571003 10 1 0 -2.999756 -1.220048 -1.410857 11 1 0 -1.932985 -2.507592 0.444177 12 1 0 -1.916735 2.513229 0.457584 13 6 0 -1.245641 -0.763298 1.577941 14 1 0 -1.731912 -1.132707 2.522780 15 1 0 -0.180164 -1.132721 1.603461 16 6 0 -1.240009 0.758491 1.581588 17 1 0 -0.171800 1.119939 1.607643 18 1 0 -1.722462 1.126922 2.528755 19 6 0 1.574765 1.134692 -0.353735 20 6 0 1.570374 -1.138977 -0.355086 21 8 0 2.045705 -0.003471 0.332564 22 8 0 1.879482 2.219173 0.107128 23 8 0 1.870845 -2.225184 0.104508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.412089 0.000000 3 C 3.930510 2.817905 0.000000 4 C 1.349133 3.929476 3.412316 0.000000 5 H 1.090375 3.450641 4.435794 2.216271 0.000000 6 H 2.216271 4.435790 3.448708 1.090374 2.759504 7 C 3.406920 1.342530 2.425544 3.683103 3.304212 8 H 3.810273 2.138182 3.392815 4.225084 3.390137 9 C 3.682708 2.425547 1.342529 3.407765 3.861302 10 H 4.223876 3.392819 2.138183 3.811764 4.275416 11 H 4.620983 3.919434 1.101654 3.817893 5.210702 12 H 3.817389 1.101656 3.919435 4.619835 3.648230 13 C 3.976322 2.546550 1.482099 3.707551 4.619732 14 H 5.096870 3.296166 2.121237 4.786977 5.731843 15 H 3.741945 3.293982 2.121338 3.308428 4.593908 16 C 3.708154 1.482100 2.546550 3.973842 4.140193 17 H 3.308190 2.121280 3.293213 3.737108 3.857014 18 H 4.787195 2.121300 3.296945 5.094254 5.159205 19 C 1.496757 3.589220 4.394769 2.303860 2.268218 20 C 2.303860 4.391316 3.591823 1.496757 3.379205 21 O 2.356337 4.207804 4.212081 2.356334 3.383429 22 O 2.508605 3.893901 5.264820 3.505585 2.929612 23 O 3.505587 5.260651 3.896511 2.508602 4.565835 6 7 8 9 10 6 H 0.000000 7 C 3.863032 0.000000 8 H 4.279097 1.100048 0.000000 9 C 3.304884 1.448199 2.185508 0.000000 10 H 3.392011 2.185508 2.462604 1.100048 0.000000 11 H 3.645476 3.439290 4.312922 2.134834 2.497383 12 H 5.211312 2.134839 2.497384 3.439296 4.312930 13 C 4.137368 2.897121 3.995752 2.487859 3.495491 14 H 5.156468 3.688209 4.759208 3.214342 4.133831 15 H 3.853878 3.679572 4.753355 3.205526 4.128418 16 C 4.616915 2.487856 3.495488 2.897120 3.995754 17 H 4.588842 3.204973 4.127936 3.678675 4.752286 18 H 5.729184 3.214889 4.134309 3.689103 4.760282 19 C 3.379205 4.094020 4.687402 4.479423 5.252481 20 C 2.268218 4.478923 5.252503 4.096283 4.691196 21 O 3.383425 4.685753 5.472532 4.687608 5.475058 22 O 4.565835 4.668302 5.193316 5.314579 6.159504 23 O 2.929604 5.314385 6.160340 4.671379 5.198979 11 12 13 14 15 11 H 0.000000 12 H 5.020866 0.000000 13 C 2.190988 3.527208 0.000000 14 H 2.500266 4.194287 1.125008 0.000000 15 H 2.511293 4.197816 1.127991 1.803626 0.000000 16 C 3.527211 2.190992 1.521804 2.168972 2.168048 17 H 4.196953 2.511710 2.168086 2.888917 2.252679 18 H 4.195173 2.499867 2.168948 2.259657 2.888051 19 C 5.119298 3.840465 3.910041 4.934526 3.471534 20 C 3.845186 5.114585 3.436229 4.380325 2.626848 21 O 4.702453 4.695779 3.600175 4.510279 2.800871 22 O 6.082008 3.823683 4.563421 5.487498 4.209079 23 O 3.829393 6.076428 3.744409 4.474527 2.765316 16 17 18 19 20 16 C 0.000000 17 H 1.128005 0.000000 18 H 1.125001 1.803621 0.000000 19 C 3.436562 2.626349 4.379556 0.000000 20 C 3.905042 3.462684 4.928855 2.273674 0.000000 21 O 3.596744 2.793780 4.505567 1.410037 1.410027 22 O 3.746845 2.769046 4.475633 1.217106 3.403875 23 O 4.556478 4.197816 5.479548 3.403883 1.217109 21 22 23 21 O 0.000000 22 O 2.240223 0.000000 23 O 2.240222 4.444366 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): 1.1099259 0.6962129 0.5821781 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 451.3731223864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000064 0.000000 -0.000028 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) = -0.917800136834E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.43D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-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 0.001505932 0.000009982 -0.000900627 2 6 -0.000701990 -0.000001639 0.000371764 3 6 -0.000698379 0.000004133 0.000370016 4 6 0.001505460 -0.000014796 -0.000900407 5 1 0.000191111 -0.000013508 -0.000093962 6 1 0.000191066 0.000012861 -0.000093922 7 6 -0.000896530 0.000001900 0.000485125 8 1 -0.000089313 -0.000000532 0.000050936 9 6 -0.000894175 0.000000966 0.000484006 10 1 -0.000088940 0.000000760 0.000050705 11 1 -0.000060441 0.000000421 0.000032277 12 1 -0.000061018 -0.000000224 0.000032566 13 6 -0.000414392 -0.000000940 0.000198349 14 1 -0.000012379 0.000000395 0.000024515 15 1 -0.000037410 0.000001634 -0.000007092 16 6 -0.000414766 0.000002909 0.000198083 17 1 -0.000037556 -0.000001303 -0.000007392 18 1 -0.000012166 -0.000000456 0.000024517 19 6 0.000468797 -0.000008892 -0.000246566 20 6 0.000468258 0.000007138 -0.000246326 21 8 -0.000209462 0.000000105 0.000195887 22 8 0.000149678 -0.000023626 -0.000011425 23 8 0.000148614 0.000022712 -0.000011026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505932 RMS 0.000394198 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 = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007363210 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.08143 # OF POINTS ALONG THE PATH = 38 # 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 0.790834 0.674624 -1.542000 2 6 0 -1.923756 1.411795 0.439845 3 6 0 -1.932934 -1.406059 0.432361 4 6 0 0.788244 -0.674473 -1.542814 5 1 0 0.322258 1.381203 -2.227642 6 1 0 0.316966 -1.378420 -2.229309 7 6 0 -2.504320 0.731488 -0.561381 8 1 0 -3.004911 1.242529 -1.397049 9 6 0 -2.508891 -0.716679 -0.565312 10 1 0 -3.012437 -1.220005 -1.403882 11 1 0 -1.941289 -2.507551 0.448586 12 1 0 -1.925121 2.513216 0.462032 13 6 0 -1.250331 -0.763284 1.580161 14 1 0 -1.733631 -1.132736 2.526499 15 1 0 -0.184729 -1.132596 1.602273 16 6 0 -1.244703 0.758499 1.583805 17 1 0 -0.176375 1.119859 1.606411 18 1 0 -1.724153 1.126944 2.532483 19 6 0 1.580290 1.134670 -0.356460 20 6 0 1.575892 -1.138976 -0.357809 21 8 0 2.044043 -0.003471 0.334721 22 8 0 1.880778 2.219144 0.107154 23 8 0 1.872130 -2.225163 0.104538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.440949 0.000000 3 C 3.955535 2.817879 0.000000 4 C 1.349101 3.954542 3.441126 0.000000 5 H 1.090377 3.487263 4.464341 2.216289 0.000000 6 H 2.216289 4.464361 3.485298 1.090376 2.759628 7 C 3.438442 1.342507 2.425513 3.712266 3.344861 8 H 3.840730 2.138159 3.392771 4.252549 3.432079 9 C 3.711850 2.425515 1.342506 3.439244 3.896133 10 H 4.251302 3.392775 2.138161 3.842146 4.308719 11 H 4.642539 3.919395 1.101643 3.843982 5.235288 12 H 3.843563 1.101645 3.919395 4.641457 3.683275 13 C 3.997727 2.546526 1.482077 3.730502 4.644483 14 H 5.117828 3.296197 2.121283 4.809280 5.757467 15 H 3.755558 3.293840 2.121249 3.323871 4.609171 16 C 3.731099 1.482077 2.546527 3.995251 4.167763 17 H 3.323585 2.121190 3.293047 3.750698 3.875164 18 H 4.809486 2.121348 3.297000 5.115201 5.187603 19 C 1.496792 3.604059 4.406845 2.303860 2.268202 20 C 2.303860 4.403434 3.606600 1.496792 3.379227 21 O 2.356358 4.213960 4.218191 2.356355 3.383425 22 O 2.508630 3.903457 5.271836 3.505573 2.929573 23 O 3.505575 5.267699 3.906010 2.508628 4.565856 6 7 8 9 10 6 H 0.000000 7 C 3.897864 0.000000 8 H 4.312412 1.100043 0.000000 9 C 3.345483 1.448179 2.185479 0.000000 10 H 3.433853 2.185478 2.462555 1.100043 0.000000 11 H 3.680458 3.439245 4.312859 2.134803 2.497352 12 H 5.235943 2.134807 2.497354 3.439251 4.312868 13 C 4.164958 2.897074 3.995700 2.487810 3.495443 14 H 5.184884 3.688400 4.759440 3.214565 4.134108 15 H 3.872098 3.679226 4.752954 3.205174 4.128019 16 C 4.641667 2.487807 3.495440 2.897071 3.995702 17 H 4.604078 3.204604 4.127522 3.678299 4.751850 18 H 5.754796 3.215126 4.134600 3.689321 4.760547 19 C 3.379226 4.109572 4.703034 4.493608 5.266377 20 C 2.268202 4.493129 5.266436 4.111794 4.706761 21 O 3.383420 4.693694 5.481193 4.695523 5.483674 22 O 4.565855 4.678583 5.204456 5.323576 6.168835 23 O 2.929565 5.323396 6.169699 4.681621 5.210055 11 12 13 14 15 11 H 0.000000 12 H 5.020811 0.000000 13 C 2.190970 3.527181 0.000000 14 H 2.500192 4.194241 1.125002 0.000000 15 H 2.511374 4.197744 1.128001 1.803689 0.000000 16 C 3.527185 2.190975 1.521798 2.168985 2.167978 17 H 4.196854 2.511804 2.168017 2.888909 2.252474 18 H 4.195155 2.499780 2.168960 2.259708 2.888016 19 C 5.129852 3.854637 3.919840 4.943143 3.477415 20 C 3.859253 5.125206 3.447377 4.390014 2.634720 21 O 4.708105 4.701508 3.602962 4.511092 2.801612 22 O 6.088219 3.833704 4.568202 5.491110 4.211396 23 O 3.839307 6.082693 3.750242 4.478930 2.769040 16 17 18 19 20 16 C 0.000000 17 H 1.128015 0.000000 18 H 1.124995 1.803684 0.000000 19 C 3.447712 2.634190 4.389236 0.000000 20 C 3.914849 3.468564 4.937457 2.273651 0.000000 21 O 3.599536 2.794516 4.506361 1.410022 1.410013 22 O 3.752681 2.772738 4.480027 1.217093 3.403838 23 O 4.561263 4.200139 5.483137 3.403846 1.217096 21 22 23 21 O 0.000000 22 O 2.240191 0.000000 23 O 2.240191 4.444316 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): 1.1084470 0.6916522 0.5793976 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 450.9143462358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000049 0.000000 -0.000034 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) = -0.920389796864E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.37D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.00D-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 0.001440843 0.000010103 -0.000844936 2 6 -0.000655946 -0.000002307 0.000345202 3 6 -0.000652445 0.000004632 0.000343496 4 6 0.001440372 -0.000014716 -0.000844727 5 1 0.000183331 -0.000013645 -0.000086701 6 1 0.000183291 0.000013020 -0.000086665 7 6 -0.000864116 0.000002416 0.000468058 8 1 -0.000086960 -0.000000622 0.000050160 9 6 -0.000861818 0.000000305 0.000466967 10 1 -0.000086595 0.000000835 0.000049925 11 1 -0.000055886 0.000000412 0.000029704 12 1 -0.000056449 -0.000000228 0.000029988 13 6 -0.000368677 -0.000001193 0.000171315 14 1 -0.000008673 0.000000509 0.000021849 15 1 -0.000033857 0.000001556 -0.000009035 16 6 -0.000368945 0.000003025 0.000170975 17 1 -0.000033999 -0.000001252 -0.000009353 18 1 -0.000008432 -0.000000568 0.000021836 19 6 0.000437963 -0.000008769 -0.000230722 20 6 0.000437381 0.000007119 -0.000230499 21 8 -0.000226233 0.000000156 0.000185822 22 8 0.000123532 -0.000023996 -0.000006563 23 8 0.000122320 0.000023207 -0.000006098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440843 RMS 0.000373970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007885086 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.34676 # OF POINTS ALONG THE PATH = 39 # 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 0.808395 0.674582 -1.552690 2 6 0 -1.931778 1.411797 0.444042 3 6 0 -1.940911 -1.406032 0.436538 4 6 0 0.805799 -0.674487 -1.553501 5 1 0 0.347300 1.381220 -2.243328 6 1 0 0.341995 -1.378514 -2.244991 7 6 0 -2.515037 0.731496 -0.555591 8 1 0 -3.017987 1.242526 -1.389842 9 6 0 -2.519580 -0.716653 -0.559536 10 1 0 -3.025456 -1.219964 -1.396705 11 1 0 -1.949391 -2.507511 0.452868 12 1 0 -1.933307 2.513204 0.466355 13 6 0 -1.254721 -0.763271 1.582178 14 1 0 -1.734923 -1.132759 2.530073 15 1 0 -0.189006 -1.132479 1.600757 16 6 0 -1.249096 0.758507 1.585817 17 1 0 -0.180661 1.119785 1.604847 18 1 0 -1.725410 1.126960 2.536065 19 6 0 1.585734 1.134649 -0.359139 20 6 0 1.581330 -1.138976 -0.360485 21 8 0 2.042154 -0.003470 0.336914 22 8 0 1.881909 2.219116 0.107227 23 8 0 1.873248 -2.225143 0.104616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.469722 0.000000 3 C 3.980536 2.817854 0.000000 4 C 1.349072 3.979584 3.469847 0.000000 5 H 1.090379 3.523789 4.492925 2.216306 0.000000 6 H 2.216306 4.492970 3.521792 1.090379 2.759740 7 C 3.470251 1.342486 2.425483 3.741733 3.385789 8 H 3.871728 2.138138 3.392730 4.280545 3.474598 9 C 3.741297 2.425485 1.342485 3.471007 3.931313 10 H 4.279258 3.392735 2.138139 3.873067 4.342627 11 H 4.664049 3.919357 1.101632 3.869957 5.259894 12 H 3.869626 1.101634 3.919357 4.663035 3.718191 13 C 4.018863 2.546504 1.482056 3.753147 4.669027 14 H 5.138472 3.296216 2.121319 4.831238 5.782828 15 H 3.768886 3.293718 2.121181 3.338973 4.624208 16 C 3.753736 1.482056 2.546504 4.016390 4.195069 17 H 3.338634 2.121120 3.292899 3.763998 3.893012 18 H 4.831431 2.121386 3.297044 5.135833 5.215685 19 C 1.496824 3.618674 4.418755 2.303861 2.268190 20 C 2.303861 4.415386 3.621153 1.496825 3.379248 21 O 2.356378 4.219785 4.223969 2.356375 3.383422 22 O 2.508653 3.912725 5.278646 3.505562 2.929540 23 O 3.505564 5.274539 3.915217 2.508652 4.565875 6 7 8 9 10 6 H 0.000000 7 C 3.933045 0.000000 8 H 4.346333 1.100039 0.000000 9 C 3.386359 1.448161 2.185452 0.000000 10 H 3.476270 2.185451 2.462511 1.100039 0.000000 11 H 3.715310 3.439202 4.312801 2.134772 2.497322 12 H 5.260596 2.134776 2.497323 3.439207 4.312810 13 C 4.192284 2.897030 3.995652 2.487767 3.495400 14 H 5.212986 3.688542 4.759618 3.214734 4.134328 15 H 3.890022 3.678948 4.752627 3.204895 4.127696 16 C 4.666210 2.487763 3.495396 2.897027 3.995653 17 H 4.619082 3.204306 4.127184 3.677989 4.751485 18 H 5.780143 3.215313 4.134834 3.689493 4.760762 19 C 3.379248 4.125221 4.718924 4.507891 5.280514 20 C 2.268191 4.507433 5.280610 4.127401 4.722583 21 O 3.383418 4.701566 5.489920 4.703368 5.492355 22 O 4.565874 4.688867 5.215738 5.332581 6.178294 23 O 2.929533 5.332413 6.179184 4.691863 5.221269 11 12 13 14 15 11 H 0.000000 12 H 5.020759 0.000000 13 C 2.190954 3.527156 0.000000 14 H 2.500143 4.194202 1.124998 0.000000 15 H 2.511436 4.197673 1.128010 1.803743 0.000000 16 C 3.527160 2.190959 1.521794 2.168994 2.167912 17 H 4.196753 2.511882 2.167953 2.888898 2.252284 18 H 4.195146 2.499718 2.168968 2.259747 2.887975 19 C 5.140214 3.868528 3.929249 4.951308 3.482925 20 C 3.873037 5.135636 3.458074 4.399193 2.642083 21 O 4.713395 4.706877 3.605186 4.511269 2.801792 22 O 6.094204 3.843349 4.572588 5.494244 4.213373 23 O 3.848841 6.088731 3.755589 4.482750 2.772227 16 17 18 19 20 16 C 0.000000 17 H 1.128024 0.000000 18 H 1.124990 1.803737 0.000000 19 C 3.458410 2.641517 4.398402 0.000000 20 C 3.924264 3.474067 4.945603 2.273630 0.000000 21 O 3.601763 2.794685 4.506515 1.410008 1.409999 22 O 3.758031 2.775894 4.483838 1.217080 3.403805 23 O 4.565650 4.202116 5.486244 3.403812 1.217084 21 22 23 21 O 0.000000 22 O 2.240161 0.000000 23 O 2.240161 4.444268 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): 1.1070414 0.6871887 0.5766507 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 450.4664245534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000034 0.000000 -0.000039 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) = -0.922844779260E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.49D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.31D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.03D-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 0.001375197 0.000010203 -0.000790060 2 6 -0.000612193 -0.000002968 0.000320249 3 6 -0.000608803 0.000005134 0.000318583 4 6 0.001374732 -0.000014613 -0.000789863 5 1 0.000175493 -0.000013748 -0.000079596 6 1 0.000175454 0.000013146 -0.000079566 7 6 -0.000829350 0.000002925 0.000450126 8 1 -0.000084200 -0.000000722 0.000049199 9 6 -0.000827111 -0.000000350 0.000449059 10 1 -0.000083844 0.000000915 0.000048961 11 1 -0.000051698 0.000000415 0.000027358 12 1 -0.000052247 -0.000000244 0.000027637 13 6 -0.000326619 -0.000001461 0.000146578 14 1 -0.000005289 0.000000615 0.000019326 15 1 -0.000030640 0.000001506 -0.000010756 16 6 -0.000326778 0.000003169 0.000146172 17 1 -0.000030782 -0.000001228 -0.000011089 18 1 -0.000005025 -0.000000670 0.000019295 19 6 0.000408200 -0.000008617 -0.000215631 20 6 0.000407608 0.000007077 -0.000215379 21 8 -0.000239347 0.000000190 0.000174204 22 8 0.000099295 -0.000024399 -0.000002654 23 8 0.000097947 0.000023725 -0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375197 RMS 0.000354043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008451488 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.61209 # OF POINTS ALONG THE PATH = 40 # 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 0.826073 0.674541 -1.563282 2 6 0 -1.939684 1.411798 0.448160 3 6 0 -1.948772 -1.406006 0.440636 4 6 0 0.823472 -0.674502 -1.564090 5 1 0 0.372525 1.381230 -2.258852 6 1 0 0.367209 -1.378603 -2.260509 7 6 0 -2.525895 0.731504 -0.549723 8 1 0 -3.031374 1.242525 -1.382444 9 6 0 -2.530408 -0.716627 -0.553683 10 1 0 -3.038784 -1.219926 -1.389338 11 1 0 -1.957313 -2.507473 0.457039 12 1 0 -1.941317 2.513193 0.470567 13 6 0 -1.258820 -0.763259 1.583996 14 1 0 -1.735790 -1.132777 2.533506 15 1 0 -0.193006 -1.132370 1.598910 16 6 0 -1.253197 0.758515 1.587629 17 1 0 -0.184668 1.119718 1.602947 18 1 0 -1.726237 1.126971 2.539505 19 6 0 1.591099 1.134630 -0.361772 20 6 0 1.586686 -1.138977 -0.363114 21 8 0 2.040047 -0.003469 0.339130 22 8 0 1.882872 2.219090 0.107345 23 8 0 1.874196 -2.225124 0.104739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.498407 0.000000 3 C 4.005512 2.817829 0.000000 4 C 1.349046 4.004601 3.498480 0.000000 5 H 1.090383 3.560219 4.521542 2.216322 0.000000 6 H 2.216322 4.521613 3.558188 1.090382 2.759839 7 C 3.502318 1.342466 2.425455 3.771478 3.426967 8 H 3.903230 2.138119 3.392693 4.309040 3.517650 9 C 3.771021 2.425457 1.342466 3.503028 3.966816 10 H 4.307711 3.392697 2.138120 3.904490 4.377111 11 H 4.685525 3.919321 1.101622 3.895832 5.284527 12 H 3.895591 1.101624 3.919321 4.684580 3.752990 13 C 4.039728 2.546482 1.482036 3.775482 4.693358 14 H 5.158799 3.296225 2.121349 4.852848 5.807919 15 H 3.781918 3.293615 2.121129 3.353720 4.639002 16 C 3.776063 1.482037 2.546482 4.037255 4.222105 17 H 3.353324 2.121067 3.292767 3.776995 3.910543 18 H 4.853024 2.121417 3.297082 5.156144 5.243443 19 C 1.496854 3.633075 4.430505 2.303862 2.268182 20 C 2.303863 4.427178 3.635489 1.496855 3.379268 21 O 2.356396 4.225296 4.229432 2.356393 3.383421 22 O 2.508675 3.921710 5.285253 3.505553 2.929513 23 O 3.505555 5.281176 3.924139 2.508673 4.565893 6 7 8 9 10 6 H 0.000000 7 C 3.968549 0.000000 8 H 4.380831 1.100034 0.000000 9 C 3.427485 1.448144 2.185427 0.000000 10 H 3.519219 2.185426 2.462472 1.100034 0.000000 11 H 3.750042 3.439160 4.312747 2.134742 2.497291 12 H 5.285276 2.134746 2.497293 3.439165 4.312756 13 C 4.219341 2.896990 3.995608 2.487727 3.495359 14 H 5.240765 3.688646 4.759754 3.214861 4.134500 15 H 3.907632 3.678725 4.752360 3.204675 4.127438 16 C 4.690539 2.487723 3.495356 2.896987 3.995608 17 H 4.633839 3.204066 4.126909 3.677732 4.751177 18 H 5.805218 3.215460 4.135023 3.689629 4.760937 19 C 3.379268 4.140950 4.735047 4.522256 5.294869 20 C 2.268182 4.521818 5.295004 4.143086 4.738634 21 O 3.383416 4.709360 5.498694 4.711133 5.501081 22 O 4.565892 4.699136 5.227137 5.341576 6.187858 23 O 2.929507 5.341420 6.188774 4.702087 5.232596 11 12 13 14 15 11 H 0.000000 12 H 5.020710 0.000000 13 C 2.190938 3.527132 0.000000 14 H 2.500115 4.194169 1.124995 0.000000 15 H 2.511485 4.197604 1.128018 1.803788 0.000000 16 C 3.527137 2.190943 1.521789 2.169001 2.167851 17 H 4.196652 2.511946 2.167893 2.888884 2.252107 18 H 4.195145 2.499675 2.168973 2.259776 2.887930 19 C 5.150397 3.882162 3.938277 4.959028 3.488064 20 C 3.886561 5.145889 3.468329 4.407867 2.648940 21 O 4.718350 4.711913 3.606868 4.510828 2.801427 22 O 6.099976 3.852641 4.576585 5.496907 4.215011 23 O 3.858017 6.094557 3.760457 4.485993 2.774884 16 17 18 19 20 16 C 0.000000 17 H 1.128032 0.000000 18 H 1.124987 1.803783 0.000000 19 C 3.468666 2.648337 4.407061 0.000000 20 C 3.933295 3.479194 4.953300 2.273612 0.000000 21 O 3.603447 2.794305 4.506046 1.409996 1.409987 22 O 3.762904 2.778518 4.487070 1.217069 3.403774 23 O 4.569645 4.203750 5.488875 3.403781 1.217072 21 22 23 21 O 0.000000 22 O 2.240134 0.000000 23 O 2.240133 4.444224 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): 1.1057088 0.6828206 0.5739375 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 450.0292712309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000019 0.000000 -0.000045 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) = -0.925167131859E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.26D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.49D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.03D-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 0.001309301 0.000010286 -0.000736221 2 6 -0.000570478 -0.000003620 0.000296717 3 6 -0.000567197 0.000005644 0.000295094 4 6 0.001308841 -0.000014503 -0.000736039 5 1 0.000167645 -0.000013833 -0.000072666 6 1 0.000167607 0.000013254 -0.000072640 7 6 -0.000792870 0.000003401 0.000431583 8 1 -0.000081112 -0.000000826 0.000048088 9 6 -0.000790687 -0.000000983 0.000430529 10 1 -0.000080766 0.000001001 0.000047848 11 1 -0.000047809 0.000000429 0.000025198 12 1 -0.000048341 -0.000000271 0.000025474 13 6 -0.000287926 -0.000001737 0.000123952 14 1 -0.000002219 0.000000715 0.000016927 15 1 -0.000027737 0.000001475 -0.000012259 16 6 -0.000287995 0.000003337 0.000123481 17 1 -0.000027881 -0.000001221 -0.000012605 18 1 -0.000001933 -0.000000769 0.000016880 19 6 0.000379498 -0.000008425 -0.000201200 20 6 0.000378870 0.000006989 -0.000200965 21 8 -0.000249186 0.000000225 0.000161464 22 8 0.000076906 -0.000024845 0.000000407 23 8 0.000075470 0.000024280 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309301 RMS 0.000334456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009077361 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.87742 # OF POINTS ALONG THE PATH = 41 # 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 0.843864 0.674502 -1.573768 2 6 0 -1.947479 1.411800 0.452204 3 6 0 -1.956521 -1.405980 0.444659 4 6 0 0.841257 -0.674519 -1.574574 5 1 0 0.397931 1.381235 -2.274206 6 1 0 0.392602 -1.378686 -2.275857 7 6 0 -2.536877 0.731513 -0.543781 8 1 0 -3.045047 1.242527 -1.374860 9 6 0 -2.541361 -0.716602 -0.547756 10 1 0 -3.052395 -1.219890 -1.381788 11 1 0 -1.965073 -2.507436 0.461108 12 1 0 -1.949166 2.513183 0.474680 13 6 0 -1.262633 -0.763246 1.585619 14 1 0 -1.736234 -1.132790 2.536801 15 1 0 -0.196735 -1.132266 1.596728 16 6 0 -1.257011 0.758523 1.589245 17 1 0 -0.188402 1.119655 1.600707 18 1 0 -1.726636 1.126979 2.542808 19 6 0 1.596382 1.134613 -0.364360 20 6 0 1.591960 -1.138980 -0.365699 21 8 0 2.037732 -0.003468 0.341359 22 8 0 1.883666 2.219067 0.107505 23 8 0 1.874973 -2.225107 0.104905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.527005 0.000000 3 C 4.030460 2.817805 0.000000 4 C 1.349023 4.029591 3.527024 0.000000 5 H 1.090386 3.596553 4.550191 2.216337 0.000000 6 H 2.216337 4.550287 3.594486 1.090386 2.759927 7 C 3.534619 1.342448 2.425428 3.801480 3.468372 8 H 3.935206 2.138101 3.392658 4.338008 3.561202 9 C 3.801002 2.425430 1.342448 3.535283 4.002622 10 H 4.336636 3.392663 2.138102 3.936384 4.412143 11 H 4.706971 3.919286 1.101612 3.921616 5.309189 12 H 3.921467 1.101614 3.919286 4.706097 3.787683 13 C 4.060317 2.546462 1.482018 3.797505 4.717470 14 H 5.178802 3.296226 2.121372 4.874103 5.832733 15 H 3.794641 3.293526 2.121092 3.368103 4.653542 16 C 3.798077 1.482018 2.546462 4.057843 4.248865 17 H 3.367644 2.121028 3.292647 3.789679 3.927742 18 H 4.874259 2.121443 3.297114 5.176128 5.270868 19 C 1.496882 3.647268 4.442099 2.303864 2.268176 20 C 2.303865 4.438814 3.649615 1.496883 3.379288 21 O 2.356412 4.230505 4.234592 2.356409 3.383420 22 O 2.508695 3.930416 5.291660 3.505545 2.929491 23 O 3.505547 5.287613 3.932779 2.508693 4.565909 6 7 8 9 10 6 H 0.000000 7 C 4.004357 0.000000 8 H 4.415879 1.100030 0.000000 9 C 3.468836 1.448127 2.185404 0.000000 10 H 3.562664 2.185403 2.462438 1.100030 0.000000 11 H 3.784664 3.439121 4.312696 2.134713 2.497261 12 H 5.309989 2.134717 2.497263 3.439125 4.312705 13 C 4.246124 2.896954 3.995568 2.487691 3.495322 14 H 5.268215 3.688718 4.759855 3.214954 4.134636 15 H 3.924915 3.678548 4.752144 3.204506 4.127231 16 C 4.714647 2.487687 3.495319 2.896950 3.995568 17 H 4.648335 3.203875 4.126684 3.677519 4.750916 18 H 5.830014 3.215574 4.135177 3.689736 4.761081 19 C 3.379287 4.156743 4.751381 4.536689 5.309423 20 C 2.268177 4.536271 5.309597 4.158832 4.754894 21 O 3.383415 4.717066 5.507500 4.718810 5.509838 22 O 4.565908 4.709373 5.238631 5.350549 6.197509 23 O 2.929485 5.350404 6.198451 4.712277 5.244014 11 12 13 14 15 11 H 0.000000 12 H 5.020663 0.000000 13 C 2.190923 3.527110 0.000000 14 H 2.500104 4.194140 1.124992 0.000000 15 H 2.511522 4.197537 1.128025 1.803828 0.000000 16 C 3.527114 2.190928 1.521784 2.169005 2.167793 17 H 4.196550 2.512001 2.167837 2.888869 2.251940 18 H 4.195152 2.499647 2.168977 2.259797 2.887880 19 C 5.160414 3.895556 3.946930 4.966304 3.492832 20 C 3.899842 5.155978 3.478149 4.416041 2.655296 21 O 4.722990 4.716637 3.608026 4.509784 2.800532 22 O 6.105543 3.861596 4.580197 5.499099 4.216312 23 O 3.866852 6.100178 3.764854 4.488663 2.777015 16 17 18 19 20 16 C 0.000000 17 H 1.128039 0.000000 18 H 1.124984 1.803821 0.000000 19 C 3.478486 2.654649 4.415216 0.000000 20 C 3.941949 3.483945 4.960550 2.273597 0.000000 21 O 3.604605 2.793391 4.504969 1.409984 1.409975 22 O 3.767305 2.780615 4.489725 1.217057 3.403746 23 O 4.573253 4.205041 5.491033 3.403754 1.217061 21 22 23 21 O 0.000000 22 O 2.240108 0.000000 23 O 2.240107 4.444183 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): 1.1044495 0.6785466 0.5712580 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 449.6028333126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000004 0.000000 -0.000050 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) = -0.927359260521E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.48D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.04D-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 0.001243539 0.000010375 -0.000683681 2 6 -0.000530682 -0.000004277 0.000274488 3 6 -0.000527495 0.000006159 0.000272893 4 6 0.001243095 -0.000014396 -0.000683508 5 1 0.000159840 -0.000013911 -0.000065934 6 1 0.000159808 0.000013351 -0.000065911 7 6 -0.000755216 0.000003875 0.000412658 8 1 -0.000077785 -0.000000937 0.000046872 9 6 -0.000753105 -0.000001609 0.000411637 10 1 -0.000077452 0.000001092 0.000046631 11 1 -0.000044187 0.000000450 0.000023203 12 1 -0.000044702 -0.000000303 0.000023472 13 6 -0.000252350 -0.000002027 0.000103248 14 1 0.000000550 0.000000811 0.000014640 15 1 -0.000025120 0.000001467 -0.000013544 16 6 -0.000252337 0.000003527 0.000102727 17 1 -0.000025270 -0.000001233 -0.000013901 18 1 0.000000856 -0.000000863 0.000014573 19 6 0.000351847 -0.000008230 -0.000187432 20 6 0.000351211 0.000006873 -0.000187192 21 8 -0.000256155 0.000000267 0.000147989 22 8 0.000056319 -0.000025310 0.000002759 23 8 0.000054793 0.000024851 0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243539 RMS 0.000315270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009770115 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.14275 # OF POINTS ALONG THE PATH = 42 # 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 0.861763 0.674463 -1.584143 2 6 0 -1.955168 1.411802 0.456178 3 6 0 -1.964162 -1.405955 0.448610 4 6 0 0.859150 -0.674538 -1.584947 5 1 0 0.423514 1.381235 -2.289382 6 1 0 0.418172 -1.378766 -2.291028 7 6 0 -2.547972 0.731522 -0.537766 8 1 0 -3.058987 1.242530 -1.367098 9 6 0 -2.552424 -0.716578 -0.541757 10 1 0 -3.066271 -1.219856 -1.374061 11 1 0 -1.972682 -2.507401 0.465085 12 1 0 -1.956868 2.513175 0.478702 13 6 0 -1.266167 -0.763234 1.587047 14 1 0 -1.736254 -1.132801 2.539960 15 1 0 -0.200197 -1.132168 1.594209 16 6 0 -1.260544 0.758531 1.590665 17 1 0 -0.191869 1.119596 1.598123 18 1 0 -1.726606 1.126983 2.545974 19 6 0 1.601583 1.134596 -0.366903 20 6 0 1.597151 -1.138983 -0.368239 21 8 0 2.035213 -0.003466 0.343593 22 8 0 1.884288 2.219045 0.107705 23 8 0 1.875577 -2.225091 0.105111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.555513 0.000000 3 C 4.055376 2.817781 0.000000 4 C 1.349004 4.054551 3.555476 0.000000 5 H 1.090390 3.632789 4.578867 2.216351 0.000000 6 H 2.216350 4.578990 3.630684 1.090390 2.760007 7 C 3.567135 1.342432 2.425403 3.831719 3.509987 8 H 3.967630 2.138084 3.392626 4.367425 3.605226 9 C 3.831218 2.425405 1.342431 3.567751 4.038715 10 H 4.366008 3.392631 2.138085 3.968724 4.447705 11 H 4.728390 3.919252 1.101603 3.947314 5.333885 12 H 3.947261 1.101605 3.919252 4.727590 3.822275 13 C 4.080625 2.546442 1.482001 3.819212 4.741357 14 H 5.198473 3.296221 2.121391 4.894995 5.857262 15 H 3.807046 3.293451 2.121068 3.382111 4.667814 16 C 3.819772 1.482001 2.546442 4.078149 4.275345 17 H 3.381583 2.121001 3.292538 3.802038 3.944597 18 H 4.895129 2.121464 3.297142 5.195778 5.297954 19 C 1.496907 3.661254 4.453537 2.303867 2.268172 20 C 2.303868 4.450296 3.663532 1.496908 3.379307 21 O 2.356426 4.235421 4.239457 2.356423 3.383420 22 O 2.508713 3.938844 5.297868 3.505538 2.929473 23 O 3.505540 5.293849 3.941138 2.508711 4.565925 6 7 8 9 10 6 H 0.000000 7 C 4.040452 0.000000 8 H 4.451458 1.100026 0.000000 9 C 3.510396 1.448112 2.185383 0.000000 10 H 3.606581 2.185382 2.462407 1.100025 0.000000 11 H 3.819183 3.439083 4.312649 2.134685 2.497232 12 H 5.334737 2.134689 2.497234 3.439088 4.312658 13 C 4.272627 2.896921 3.995531 2.487658 3.495288 14 H 5.295328 3.688764 4.759928 3.215020 4.134741 15 H 3.941860 3.678411 4.751969 3.204378 4.127069 16 C 4.738530 2.487654 3.495284 2.896916 3.995530 17 H 4.662560 3.203724 4.126501 3.677342 4.750694 18 H 5.854523 3.215662 4.135301 3.689820 4.761200 19 C 3.379306 4.172586 4.767908 4.551175 5.324159 20 C 2.268173 4.550777 5.324373 4.174627 4.771344 21 O 3.383415 4.724678 5.516325 4.726392 5.518611 22 O 4.565923 4.719564 5.250199 5.359486 6.207229 23 O 2.929467 5.359350 6.208198 4.722419 5.255503 11 12 13 14 15 11 H 0.000000 12 H 5.020619 0.000000 13 C 2.190909 3.527088 0.000000 14 H 2.500106 4.194114 1.124991 0.000000 15 H 2.511552 4.197472 1.128031 1.803861 0.000000 16 C 3.527093 2.190914 1.521780 2.169008 2.167738 17 H 4.196448 2.512049 2.167784 2.888853 2.251782 18 H 4.195164 2.499632 2.168978 2.259813 2.887827 19 C 5.170272 3.908721 3.955208 4.973137 3.497226 20 C 3.912890 5.165909 3.487538 4.423714 2.661148 21 O 4.727332 4.721064 3.608674 4.508146 2.799118 22 O 6.110910 3.870224 4.583427 5.500823 4.217274 23 O 3.875355 6.105601 3.768782 4.490758 2.778621 16 17 18 19 20 16 C 0.000000 17 H 1.128047 0.000000 18 H 1.124983 1.803855 0.000000 19 C 3.487874 2.660456 4.422867 0.000000 20 C 3.950226 3.488317 4.967353 2.273584 0.000000 21 O 3.605251 2.791954 4.503296 1.409974 1.409965 22 O 3.771238 2.782187 4.491804 1.217047 3.403721 23 O 4.576475 4.205990 5.492717 3.403728 1.217050 21 22 23 21 O 0.000000 22 O 2.240084 0.000000 23 O 2.240083 4.444145 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): 1.1032641 0.6743656 0.5686124 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 449.1870988493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000011 0.000000 -0.000054 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) = -0.929424076552E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.47D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.05D-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 0.001178358 0.000010465 -0.000632707 2 6 -0.000492684 -0.000004936 0.000253453 3 6 -0.000489617 0.000006689 0.000251895 4 6 0.001177922 -0.000014296 -0.000632547 5 1 0.000152135 -0.000013987 -0.000059418 6 1 0.000152106 0.000013449 -0.000059397 7 6 -0.000717001 0.000004327 0.000393631 8 1 -0.000074276 -0.000001055 0.000045579 9 6 -0.000714937 -0.000002215 0.000392626 10 1 -0.000073954 0.000001188 0.000045336 11 1 -0.000040782 0.000000477 0.000021341 12 1 -0.000041282 -0.000000341 0.000021606 13 6 -0.000219681 -0.000002320 0.000084334 14 1 0.000003038 0.000000905 0.000012454 15 1 -0.000022775 0.000001469 -0.000014630 16 6 -0.000219599 0.000003734 0.000083770 17 1 -0.000022934 -0.000001255 -0.000014994 18 1 0.000003359 -0.000000955 0.000012368 19 6 0.000325287 -0.000008000 -0.000174300 20 6 0.000324643 0.000006729 -0.000174065 21 8 -0.000260643 0.000000295 0.000134111 22 8 0.000037455 -0.000025816 0.000004499 23 8 0.000035865 0.000025449 0.000005058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178358 RMS 0.000296572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010544034 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.40808 # OF POINTS ALONG THE PATH = 43 # 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 0.879765 0.674426 -1.594401 2 6 0 -1.962750 1.411804 0.460082 3 6 0 -1.971695 -1.405930 0.452492 4 6 0 0.877146 -0.674558 -1.595202 5 1 0 0.449274 1.381231 -2.304375 6 1 0 0.443920 -1.378842 -2.306016 7 6 0 -2.559168 0.731531 -0.531682 8 1 0 -3.073177 1.242535 -1.359158 9 6 0 -2.563588 -0.716554 -0.535689 10 1 0 -3.080395 -1.219823 -1.366158 11 1 0 -1.980148 -2.507368 0.468975 12 1 0 -1.964430 2.513167 0.482638 13 6 0 -1.269422 -0.763222 1.588281 14 1 0 -1.735850 -1.132808 2.542981 15 1 0 -0.203396 -1.132073 1.591349 16 6 0 -1.263797 0.758539 1.591889 17 1 0 -0.195072 1.119540 1.595194 18 1 0 -1.726147 1.126986 2.549001 19 6 0 1.606699 1.134581 -0.369402 20 6 0 1.602257 -1.138987 -0.370734 21 8 0 2.032495 -0.003464 0.345826 22 8 0 1.884735 2.219024 0.107942 23 8 0 1.876004 -2.225076 0.105355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.583926 0.000000 3 C 4.080255 2.817758 0.000000 4 C 1.348986 4.079474 3.583832 0.000000 5 H 1.090394 3.668926 4.607567 2.216364 0.000000 6 H 2.216363 4.607718 3.666783 1.090394 2.760079 7 C 3.599847 1.342416 2.425380 3.862178 3.551799 8 H 4.000480 2.138068 3.392597 4.397274 3.649703 9 C 3.861654 2.425381 1.342416 3.600414 4.075081 10 H 4.395809 3.392601 2.138069 4.001488 4.483781 11 H 4.749782 3.919220 1.101593 3.972927 5.358615 12 H 3.972972 1.101595 3.919220 4.749059 3.856772 13 C 4.100646 2.546423 1.481984 3.840596 4.765014 14 H 5.217803 3.296210 2.121406 4.915516 5.881498 15 H 3.819120 3.293387 2.121054 3.395732 4.681809 16 C 3.841143 1.481984 2.546423 4.098165 4.301539 17 H 3.395131 2.120986 3.292439 3.814061 3.961098 18 H 4.915625 2.121482 3.297166 5.215085 5.324693 19 C 1.496930 3.675033 4.464819 2.303870 2.268169 20 C 2.303871 4.461621 3.677240 1.496931 3.379325 21 O 2.356438 4.240050 4.244034 2.356435 3.383420 22 O 2.508729 3.946993 5.303872 3.505531 2.929457 23 O 3.505534 5.299883 3.949214 2.508727 4.565939 6 7 8 9 10 6 H 0.000000 7 C 4.076822 0.000000 8 H 4.487553 1.100021 0.000000 9 C 3.552152 1.448098 2.185363 0.000000 10 H 3.650947 2.185363 2.462379 1.100021 0.000000 11 H 3.853602 3.439047 4.312605 2.134659 2.497204 12 H 5.359522 2.134662 2.497206 3.439052 4.312613 13 C 4.298846 2.896891 3.995497 2.487628 3.495256 14 H 5.322096 3.688790 4.759979 3.215063 4.134821 15 H 3.958455 3.678307 4.751831 3.204286 4.126944 16 C 4.762180 2.487624 3.495253 2.896886 3.995496 17 H 4.676501 3.203607 4.126356 3.677196 4.750506 18 H 5.878737 3.215730 4.135402 3.689886 4.761299 19 C 3.379323 4.188465 4.784612 4.565703 5.339063 20 C 2.268170 4.565326 5.339318 4.190457 4.787968 21 O 3.383416 4.732189 5.525158 4.733872 5.527392 22 O 4.565937 4.729697 5.261825 5.368376 6.217005 23 O 2.929451 5.368249 6.218000 4.732499 5.267046 11 12 13 14 15 11 H 0.000000 12 H 5.020578 0.000000 13 C 2.190895 3.527068 0.000000 14 H 2.500120 4.194091 1.124990 0.000000 15 H 2.511574 4.197410 1.128038 1.803890 0.000000 16 C 3.527073 2.190900 1.521775 2.169010 2.167686 17 H 4.196347 2.512091 2.167733 2.888836 2.251632 18 H 4.195182 2.499627 2.168978 2.259823 2.887770 19 C 5.179975 3.921662 3.963111 4.979524 3.501244 20 C 3.925711 5.175686 3.496495 4.430884 2.666496 21 O 4.731385 4.725205 3.608820 4.505922 2.797194 22 O 6.116081 3.878529 4.586273 5.502076 4.217895 23 O 3.883531 6.110828 3.772239 4.492278 2.779701 16 17 18 19 20 16 C 0.000000 17 H 1.128054 0.000000 18 H 1.124981 1.803883 0.000000 19 C 3.496830 2.665753 4.430011 0.000000 20 C 3.958126 3.492307 4.973707 2.273572 0.000000 21 O 3.605394 2.790003 4.501032 1.409964 1.409955 22 O 3.774702 2.783232 4.493305 1.217037 3.403698 23 O 4.579312 4.206594 5.493925 3.403706 1.217040 21 22 23 21 O 0.000000 22 O 2.240062 0.000000 23 O 2.240061 4.444110 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): 1.1021534 0.6702772 0.5660013 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 448.7821034028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000026 0.000000 -0.000059 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) = -0.931365068932E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.11D-08 Max=7.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.06D-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 0.001114207 0.000010570 -0.000583556 2 6 -0.000456502 -0.000005608 0.000233569 3 6 -0.000453540 0.000007238 0.000232040 4 6 0.001113777 -0.000014214 -0.000583408 5 1 0.000144578 -0.000014072 -0.000053138 6 1 0.000144549 0.000013554 -0.000053120 7 6 -0.000678661 0.000004782 0.000374701 8 1 -0.000070658 -0.000001180 0.000044251 9 6 -0.000676652 -0.000002821 0.000373718 10 1 -0.000070349 0.000001292 0.000044005 11 1 -0.000037587 0.000000509 0.000019606 12 1 -0.000038072 -0.000000382 0.000019868 13 6 -0.000189725 -0.000002623 0.000067075 14 1 0.000005262 0.000000999 0.000010363 15 1 -0.000020683 0.000001486 -0.000015528 16 6 -0.000189587 0.000003964 0.000066470 17 1 -0.000020851 -0.000001290 -0.000015898 18 1 0.000005598 -0.000001047 0.000010258 19 6 0.000299871 -0.000007752 -0.000161828 20 6 0.000299219 0.000006568 -0.000161589 21 8 -0.000263031 0.000000308 0.000120134 22 8 0.000020231 -0.000026349 0.000005724 23 8 0.000018605 0.000026069 0.000006284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114207 RMS 0.000278447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011403579 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.67341 # OF POINTS ALONG THE PATH = 44 # 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 0.897867 0.674389 -1.604535 2 6 0 -1.970227 1.411806 0.463920 3 6 0 -1.979121 -1.405906 0.456307 4 6 0 0.895242 -0.674579 -1.605333 5 1 0 0.475212 1.381223 -2.319180 6 1 0 0.469844 -1.378916 -2.320816 7 6 0 -2.570456 0.731541 -0.525528 8 1 0 -3.087605 1.242542 -1.351043 9 6 0 -2.574842 -0.716531 -0.529553 10 1 0 -3.094754 -1.219792 -1.358081 11 1 0 -1.987476 -2.507336 0.472781 12 1 0 -1.971857 2.513160 0.486493 13 6 0 -1.272398 -0.763210 1.589319 14 1 0 -1.735019 -1.132814 2.545863 15 1 0 -0.206334 -1.131982 1.588142 16 6 0 -1.266772 0.758547 1.592917 17 1 0 -0.198013 1.119487 1.591912 18 1 0 -1.725255 1.126986 2.551889 19 6 0 1.611728 1.134567 -0.371855 20 6 0 1.607275 -1.138991 -0.373183 21 8 0 2.029582 -0.003462 0.348051 22 8 0 1.885003 2.219006 0.108215 23 8 0 1.876250 -2.225062 0.105635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.612237 0.000000 3 C 4.105089 2.817737 0.000000 4 C 1.348971 4.104354 3.612085 0.000000 5 H 1.090398 3.704963 4.636288 2.216376 0.000000 6 H 2.216376 4.636467 3.702778 1.090398 2.760144 7 C 3.632739 1.342402 2.425358 3.892842 3.593796 8 H 4.033738 2.138054 3.392569 4.427537 3.694616 9 C 3.892294 2.425359 1.342402 3.633255 4.111711 10 H 4.426023 3.392574 2.138055 4.034656 4.520359 11 H 4.771144 3.919190 1.101584 3.998451 5.383379 12 H 3.998599 1.101586 3.919189 4.770500 3.891173 13 C 4.120370 2.546406 1.481969 3.861647 4.788434 14 H 5.236781 3.296195 2.121417 4.935654 5.905434 15 H 3.830851 3.293334 2.121051 3.408954 4.695515 16 C 3.862181 1.481969 2.546405 4.117882 4.327440 17 H 3.408275 2.120980 3.292348 3.825736 3.977232 18 H 4.935734 2.121496 3.297189 5.234036 5.351075 19 C 1.496950 3.688602 4.475941 2.303873 2.268167 20 C 2.303874 4.472788 3.690736 1.496952 3.379342 21 O 2.356448 4.244394 4.248325 2.356445 3.383420 22 O 2.508743 3.954857 5.309671 3.505526 2.929443 23 O 3.505528 5.305710 3.957003 2.508742 4.565952 6 7 8 9 10 6 H 0.000000 7 C 4.113455 0.000000 8 H 4.524151 1.100017 0.000000 9 C 3.594091 1.448084 2.185346 0.000000 10 H 3.695745 2.185345 2.462354 1.100017 0.000000 11 H 3.887922 3.439014 4.312563 2.134633 2.497177 12 H 5.384342 2.134636 2.497179 3.439018 4.312572 13 C 4.324772 2.896863 3.995465 2.487601 3.495227 14 H 5.348509 3.688797 4.760009 3.215087 4.134879 15 H 3.974688 3.678233 4.751725 3.204226 4.126852 16 C 4.785591 2.487596 3.495223 2.896857 3.995464 17 H 4.690148 3.203520 4.126241 3.677077 4.750346 18 H 5.902648 3.215779 4.135484 3.689937 4.761382 19 C 3.379340 4.204368 4.801479 4.580262 5.354121 20 C 2.268168 4.579906 5.354420 4.206308 4.804751 21 O 3.383416 4.739591 5.533990 4.741242 5.536168 22 O 4.565951 4.739757 5.273495 5.377206 6.226823 23 O 2.929438 5.377087 6.227844 4.742505 5.278628 11 12 13 14 15 11 H 0.000000 12 H 5.020539 0.000000 13 C 2.190883 3.527048 0.000000 14 H 2.500143 4.194070 1.124990 0.000000 15 H 2.511592 4.197352 1.128046 1.803915 0.000000 16 C 3.527053 2.190888 1.521771 2.169010 2.167636 17 H 4.196245 2.512130 2.167685 2.888818 2.251487 18 H 4.195205 2.499630 2.168977 2.259829 2.887709 19 C 5.189521 3.934382 3.970635 4.985460 3.504879 20 C 3.938306 5.185310 3.505017 4.437544 2.671334 21 O 4.735155 4.729066 3.608468 4.503114 2.794764 22 O 6.121054 3.886514 4.588732 5.502852 4.218174 23 O 3.891382 6.115859 3.775224 4.493215 2.780253 16 17 18 19 20 16 C 0.000000 17 H 1.128062 0.000000 18 H 1.124981 1.803907 0.000000 19 C 3.505350 2.670537 4.436642 0.000000 20 C 3.965645 3.495910 4.979604 2.273563 0.000000 21 O 3.605038 2.787541 4.498180 1.409955 1.409946 22 O 3.777693 2.783748 4.494220 1.217027 3.403678 23 O 4.581759 4.206851 5.494654 3.403685 1.217031 21 22 23 21 O 0.000000 22 O 2.240042 0.000000 23 O 2.240041 4.444077 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): 1.1011182 0.6662814 0.5634252 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 448.3879291959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000042 0.000000 -0.000064 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) = -0.933186314585E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.06D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.45D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001051520 0.000010688 -0.000536456 2 6 -0.000422138 -0.000006297 0.000214813 3 6 -0.000419269 0.000007813 0.000213306 4 6 0.001051099 -0.000014156 -0.000536314 5 1 0.000137215 -0.000014168 -0.000047113 6 1 0.000137189 0.000013670 -0.000047098 7 6 -0.000640631 0.000005232 0.000356074 8 1 -0.000066982 -0.000001309 0.000042913 9 6 -0.000638683 -0.000003420 0.000355111 10 1 -0.000066684 0.000001401 0.000042663 11 1 -0.000034583 0.000000544 0.000017983 12 1 -0.000035055 -0.000000427 0.000018242 13 6 -0.000162325 -0.000002934 0.000051356 14 1 0.000007242 0.000001092 0.000008361 15 1 -0.000018829 0.000001516 -0.000016251 16 6 -0.000162142 0.000004215 0.000050719 17 1 -0.000019011 -0.000001334 -0.000016625 18 1 0.000007591 -0.000001140 0.000008236 19 6 0.000275644 -0.000007491 -0.000150014 20 6 0.000274989 0.000006385 -0.000149779 21 8 -0.000263667 0.000000331 0.000106293 22 8 0.000004584 -0.000026915 0.000006517 23 8 0.000002927 0.000026705 0.000007063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051520 RMS 0.000260984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012362491 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.93875 # OF POINTS ALONG THE PATH = 45 # 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 0.916065 0.674353 -1.614539 2 6 0 -1.977596 1.411809 0.467692 3 6 0 -1.986437 -1.405883 0.460054 4 6 0 0.913432 -0.674602 -1.615335 5 1 0 0.501328 1.381211 -2.333792 6 1 0 0.495946 -1.378987 -2.335422 7 6 0 -2.581828 0.731552 -0.519306 8 1 0 -3.102259 1.242549 -1.342752 9 6 0 -2.586179 -0.716508 -0.523349 10 1 0 -3.109336 -1.219762 -1.349830 11 1 0 -1.994667 -2.507305 0.476507 12 1 0 -1.979152 2.513154 0.490269 13 6 0 -1.275096 -0.763198 1.590159 14 1 0 -1.733757 -1.132817 2.548603 15 1 0 -0.209011 -1.131893 1.584584 16 6 0 -1.269466 0.758554 1.593746 17 1 0 -0.200692 1.119437 1.588273 18 1 0 -1.723928 1.126985 2.554633 19 6 0 1.616666 1.134553 -0.374262 20 6 0 1.612201 -1.138997 -0.375586 21 8 0 2.026475 -0.003459 0.350263 22 8 0 1.885088 2.218989 0.108523 23 8 0 1.876310 -2.225050 0.105951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.640439 0.000000 3 C 4.129871 2.817716 0.000000 4 C 1.348958 4.129183 3.640226 0.000000 5 H 1.090403 3.740897 4.665023 2.216389 0.000000 6 H 2.216388 4.665233 3.738667 1.090403 2.760204 7 C 3.665796 1.342390 2.425337 3.923696 3.635969 8 H 4.067387 2.138041 3.392544 4.458200 3.739951 9 C 3.923123 2.425339 1.342389 3.666260 4.148594 10 H 4.456635 3.392549 2.138042 4.068212 4.557427 11 H 4.792471 3.919161 1.101576 4.023884 5.408172 12 H 4.024138 1.101578 3.919160 4.791910 3.925480 13 C 4.139786 2.546389 1.481954 3.882357 4.811608 14 H 5.255394 3.296175 2.121426 4.955396 5.929057 15 H 3.842227 3.293290 2.121057 3.421765 4.708922 16 C 3.882876 1.481954 2.546388 4.137291 4.353041 17 H 3.421002 2.120984 3.292264 3.837050 3.992988 18 H 4.955445 2.121508 3.297210 5.252620 5.377089 19 C 1.496969 3.701955 4.486897 2.303876 2.268166 20 C 2.303877 4.483790 3.704014 1.496970 3.379358 21 O 2.356457 4.248454 4.252330 2.356454 3.383421 22 O 2.508755 3.962432 5.315258 3.505520 2.929430 23 O 3.505523 5.311326 3.964498 2.508754 4.565965 6 7 8 9 10 6 H 0.000000 7 C 4.150342 0.000000 8 H 4.561241 1.100014 0.000000 9 C 3.636204 1.448072 2.185329 0.000000 10 H 3.740962 2.185329 2.462331 1.100013 0.000000 11 H 3.922142 3.438981 4.312524 2.134608 2.497151 12 H 5.409196 2.134611 2.497153 3.438985 4.312533 13 C 4.350400 2.896838 3.995437 2.487576 3.495201 14 H 5.374558 3.688788 4.760021 3.215093 4.134920 15 H 3.990548 3.678184 4.751648 3.204193 4.126790 16 C 4.808755 2.487571 3.495197 2.896832 3.995435 17 H 4.703489 3.203459 4.126155 3.676981 4.750212 18 H 5.926245 3.215814 4.135548 3.689975 4.761451 19 C 3.379356 4.220284 4.818495 4.594840 5.369323 20 C 2.268167 4.594506 5.369665 4.222170 4.821679 21 O 3.383416 4.746878 5.542811 4.748496 5.544932 22 O 4.565963 4.749734 5.285193 5.385966 6.236671 23 O 2.929425 5.385855 6.237719 4.752423 5.290234 11 12 13 14 15 11 H 0.000000 12 H 5.020502 0.000000 13 C 2.190870 3.527030 0.000000 14 H 2.500175 4.194051 1.124990 0.000000 15 H 2.511605 4.197296 1.128053 1.803935 0.000000 16 C 3.527035 2.190875 1.521767 2.169010 2.167589 17 H 4.196144 2.512166 2.167639 2.888800 2.251348 18 H 4.195232 2.499640 2.168975 2.259832 2.887646 19 C 5.198910 3.946880 3.977775 4.990935 3.508126 20 C 3.950674 5.194779 3.513099 4.443686 2.675655 21 O 4.738646 4.732652 3.607619 4.499721 2.791829 22 O 6.125827 3.894176 4.590800 5.503147 4.218106 23 O 3.898903 6.120691 3.777730 4.493563 2.780272 16 17 18 19 20 16 C 0.000000 17 H 1.128070 0.000000 18 H 1.124980 1.803927 0.000000 19 C 3.513429 2.674801 4.442752 0.000000 20 C 3.972779 3.499121 4.985039 2.273555 0.000000 21 O 3.604183 2.784571 4.494738 1.409948 1.409938 22 O 3.780207 2.783730 4.494543 1.217018 3.403660 23 O 4.583812 4.206757 5.494897 3.403667 1.217021 21 22 23 21 O 0.000000 22 O 2.240023 0.000000 23 O 2.240023 4.444048 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): 1.1001599 0.6623783 0.5608853 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 448.0046992654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000057 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.934892438805E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.44D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.11D-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 0.000990697 0.000010826 -0.000491592 2 6 -0.000389610 -0.000007006 0.000197157 3 6 -0.000386834 0.000008419 0.000195672 4 6 0.000990284 -0.000014119 -0.000491457 5 1 0.000130084 -0.000014280 -0.000041356 6 1 0.000130059 0.000013800 -0.000041344 7 6 -0.000603280 0.000005693 0.000337922 8 1 -0.000063289 -0.000001448 0.000041588 9 6 -0.000601378 -0.000004025 0.000336978 10 1 -0.000063004 0.000001517 0.000041336 11 1 -0.000031764 0.000000585 0.000016471 12 1 -0.000032218 -0.000000475 0.000016724 13 6 -0.000137346 -0.000003251 0.000037088 14 1 0.000008997 0.000001188 0.000006447 15 1 -0.000017202 0.000001552 -0.000016819 16 6 -0.000137137 0.000004482 0.000036433 17 1 -0.000017401 -0.000001383 -0.000017192 18 1 0.000009352 -0.000001235 0.000006300 19 6 0.000252662 -0.000007215 -0.000138883 20 6 0.000252005 0.000006169 -0.000138661 21 8 -0.000262878 0.000000341 0.000092775 22 8 -0.000009567 -0.000027512 0.000006939 23 8 -0.000011230 0.000027378 0.000007474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990697 RMS 0.000244260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013432598 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.20408 # OF POINTS ALONG THE PATH = 46 # 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 0.934352 0.674317 -1.624409 2 6 0 -1.984854 1.411812 0.471396 3 6 0 -1.993641 -1.405860 0.463733 4 6 0 0.931712 -0.674626 -1.625203 5 1 0 0.527622 1.381197 -2.348205 6 1 0 0.522225 -1.379057 -2.349831 7 6 0 -2.593274 0.731563 -0.513015 8 1 0 -3.117129 1.242557 -1.334283 9 6 0 -2.597589 -0.716486 -0.517077 10 1 0 -3.124132 -1.219733 -1.341404 11 1 0 -2.001722 -2.507275 0.480152 12 1 0 -1.986313 2.513149 0.493968 13 6 0 -1.277512 -0.763186 1.590799 14 1 0 -1.732059 -1.132819 2.551195 15 1 0 -0.211426 -1.131807 1.580670 16 6 0 -1.271878 0.758563 1.594372 17 1 0 -0.203110 1.119389 1.584273 18 1 0 -1.722160 1.126983 2.557229 19 6 0 1.621509 1.134541 -0.376621 20 6 0 1.617031 -1.139003 -0.377941 21 8 0 2.023175 -0.003456 0.352461 22 8 0 1.884983 2.218974 0.108865 23 8 0 1.876181 -2.225038 0.106301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.668524 0.000000 3 C 4.154590 2.817696 0.000000 4 C 1.348946 4.153951 3.668248 0.000000 5 H 1.090408 3.776722 4.693767 2.216401 0.000000 6 H 2.216400 4.694008 3.774445 1.090407 2.760260 7 C 3.699003 1.342378 2.425319 3.954726 3.678307 8 H 4.101411 2.138030 3.392521 4.489248 3.785693 9 C 3.954128 2.425320 1.342377 3.699413 4.185720 10 H 4.487629 3.392526 2.138030 4.102140 4.594975 11 H 4.813755 3.919133 1.101568 4.049217 5.432992 12 H 4.049582 1.101569 3.919132 4.813280 3.959689 13 C 4.158885 2.546373 1.481940 3.902714 4.834526 14 H 5.273629 3.296152 2.121433 4.974728 5.952358 15 H 3.853236 3.293256 2.121071 3.434152 4.722017 16 C 3.903217 1.481940 2.546372 4.156381 4.378332 17 H 3.433301 2.120995 3.292186 3.847993 4.008354 18 H 4.974743 2.121517 3.297229 5.270822 5.402724 19 C 1.496986 3.715087 4.497681 2.303880 2.268165 20 C 2.303881 4.494620 3.717066 1.496987 3.379373 21 O 2.356465 4.252226 4.256046 2.356462 3.383421 22 O 2.508766 3.969708 5.320627 3.505515 2.929418 23 O 3.505518 5.316725 3.971691 2.508765 4.565976 6 7 8 9 10 6 H 0.000000 7 C 4.187474 0.000000 8 H 4.598814 1.100010 0.000000 9 C 3.678481 1.448061 2.185314 0.000000 10 H 3.786584 2.185314 2.462311 1.100010 0.000000 11 H 3.956259 3.438951 4.312488 2.134584 2.497126 12 H 5.434079 2.134588 2.497128 3.438955 4.312497 13 C 4.375718 2.896815 3.995410 2.487554 3.495176 14 H 5.400230 3.688766 4.760018 3.215085 4.134943 15 H 4.006022 3.678160 4.751596 3.204186 4.126755 16 C 4.831662 2.487549 3.495172 2.896808 3.995408 17 H 4.716515 3.203422 4.126094 3.676906 4.750100 18 H 5.949516 3.215835 4.135597 3.690002 4.761507 19 C 3.379372 4.236200 4.835646 4.609426 5.384656 20 C 2.268166 4.609114 5.385044 4.238030 4.838740 21 O 3.383417 4.754040 5.551611 4.755624 5.553672 22 O 4.565974 4.759613 5.296905 5.394644 6.246537 23 O 2.929414 5.394540 6.247611 4.762241 5.301850 11 12 13 14 15 11 H 0.000000 12 H 5.020467 0.000000 13 C 2.190859 3.527012 0.000000 14 H 2.500214 4.194033 1.124990 0.000000 15 H 2.511616 4.197244 1.128062 1.803953 0.000000 16 C 3.527018 2.190864 1.521764 2.169009 2.167543 17 H 4.196043 2.512201 2.167596 2.888782 2.251214 18 H 4.195264 2.499657 2.168972 2.259832 2.887580 19 C 5.208136 3.959150 3.984524 4.995943 3.510978 20 C 3.962810 5.204088 3.520732 4.449301 2.679452 21 O 4.741857 4.735961 3.606273 4.495739 2.788389 22 O 6.130396 3.901510 4.592470 5.502952 4.217685 23 O 3.906091 6.125322 3.779751 4.493311 2.779752 16 17 18 19 20 16 C 0.000000 17 H 1.128079 0.000000 18 H 1.124980 1.803944 0.000000 19 C 3.521059 2.678539 4.448331 0.000000 20 C 3.979519 3.501933 4.990001 2.273549 0.000000 21 O 3.602831 2.781094 4.490705 1.409941 1.409931 22 O 3.782235 2.783173 4.494264 1.217009 3.403643 23 O 4.585466 4.206310 5.494647 3.403651 1.217012 21 22 23 21 O 0.000000 22 O 2.240007 0.000000 23 O 2.240006 4.444021 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): 1.0992795 0.6585686 0.5583825 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 447.6325678440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000073 0.000000 -0.000073 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) = -0.936488539174E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.44D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-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 0.000932083 0.000010979 -0.000449106 2 6 -0.000358941 -0.000007740 0.000180601 3 6 -0.000356254 0.000009057 0.000179134 4 6 0.000931665 -0.000014108 -0.000448972 5 1 0.000123216 -0.000014408 -0.000035877 6 1 0.000123192 0.000013944 -0.000035868 7 6 -0.000566886 0.000006154 0.000320371 8 1 -0.000059623 -0.000001592 0.000040303 9 6 -0.000565034 -0.000004623 0.000319449 10 1 -0.000059349 0.000001639 0.000040046 11 1 -0.000029127 0.000000628 0.000015063 12 1 -0.000029567 -0.000000526 0.000015313 13 6 -0.000114681 -0.000003576 0.000024196 14 1 0.000010542 0.000001287 0.000004618 15 1 -0.000015792 0.000001599 -0.000017241 16 6 -0.000114455 0.000004769 0.000023524 17 1 -0.000016009 -0.000001440 -0.000017608 18 1 0.000010897 -0.000001333 0.000004448 19 6 0.000230970 -0.000006925 -0.000128457 20 6 0.000230319 0.000005944 -0.000128239 21 8 -0.000260931 0.000000347 0.000079710 22 8 -0.000022288 -0.000028140 0.000007038 23 8 -0.000023949 0.000028065 0.000007553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932083 RMS 0.000228340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014624610 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.46941 # OF POINTS ALONG THE PATH = 47 # 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 0.952727 0.674282 -1.634139 2 6 0 -1.991999 1.411816 0.475034 3 6 0 -2.000728 -1.405837 0.467344 4 6 0 0.950079 -0.674652 -1.634930 5 1 0 0.554094 1.381181 -2.362415 6 1 0 0.548680 -1.379125 -2.364035 7 6 0 -2.604787 0.731574 -0.506654 8 1 0 -3.132205 1.242566 -1.325635 9 6 0 -2.609064 -0.716465 -0.510736 10 1 0 -3.139130 -1.219706 -1.332802 11 1 0 -2.008638 -2.507247 0.483719 12 1 0 -1.993341 2.513145 0.497589 13 6 0 -1.279644 -0.763175 1.591235 14 1 0 -1.729921 -1.132819 2.553637 15 1 0 -0.213578 -1.131722 1.576395 16 6 0 -1.274005 0.758571 1.594794 17 1 0 -0.205265 1.119343 1.579908 18 1 0 -1.719947 1.126980 2.559674 19 6 0 1.626253 1.134529 -0.378932 20 6 0 1.621762 -1.139011 -0.380247 21 8 0 2.019681 -0.003453 0.354639 22 8 0 1.884686 2.218960 0.109240 23 8 0 1.875856 -2.225027 0.106684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.696482 0.000000 3 C 4.179237 2.817677 0.000000 4 C 1.348936 4.178649 3.696140 0.000000 5 H 1.090412 3.812433 4.722512 2.216413 0.000000 6 H 2.216412 4.722787 3.810106 1.090412 2.760312 7 C 3.732346 1.342367 2.425301 3.985918 3.720802 8 H 4.135794 2.138019 3.392500 4.520667 3.831831 9 C 3.985293 2.425302 1.342367 3.732701 4.223079 10 H 4.518991 3.392505 2.138020 4.136422 4.632992 11 H 4.834990 3.919107 1.101559 4.074442 5.457833 12 H 4.074923 1.101561 3.919106 4.834605 3.993794 13 C 4.177654 2.546358 1.481927 3.922708 4.857180 14 H 5.291472 3.296125 2.121436 4.993636 5.975323 15 H 3.863865 3.293230 2.121094 3.446102 4.734789 16 C 3.923194 1.481927 2.546357 4.175140 4.403305 17 H 3.445160 2.121015 3.292116 3.858551 4.023319 18 H 4.993615 2.121525 3.297248 5.288630 5.427968 19 C 1.497001 3.727987 4.508285 2.303883 2.268164 20 C 2.303884 4.505273 3.729885 1.497002 3.379389 21 O 2.356471 4.255708 4.259469 2.356468 3.383421 22 O 2.508775 3.976678 5.325771 3.505511 2.929407 23 O 3.505514 5.321899 3.978574 2.508774 4.565987 6 7 8 9 10 6 H 0.000000 7 C 4.224840 0.000000 8 H 4.636858 1.100006 0.000000 9 C 3.720912 1.448051 2.185300 0.000000 10 H 3.832597 2.185300 2.462292 1.100006 0.000000 11 H 3.990267 3.438923 4.312454 2.134561 2.497102 12 H 5.458987 2.134565 2.497105 3.438926 4.312463 13 C 4.400719 2.896794 3.995386 2.487533 3.495154 14 H 5.425513 3.688730 4.760001 3.215062 4.134952 15 H 4.021099 3.678158 4.751570 3.204202 4.126745 16 C 4.854303 2.487528 3.495150 2.896786 3.995384 17 H 4.729214 3.203407 4.126057 3.676851 4.750010 18 H 5.972449 3.215844 4.135633 3.690018 4.761552 19 C 3.379387 4.252103 4.852921 4.624009 5.400108 20 C 2.268165 4.623719 5.400543 4.253875 4.855920 21 O 3.383417 4.761070 5.560379 4.762619 5.562379 22 O 4.565985 4.769382 5.308617 5.403228 6.256407 23 O 2.929403 5.403132 6.257509 4.771946 5.313461 11 12 13 14 15 11 H 0.000000 12 H 5.020434 0.000000 13 C 2.190847 3.526995 0.000000 14 H 2.500259 4.194017 1.124991 0.000000 15 H 2.511623 4.197194 1.128071 1.803967 0.000000 16 C 3.527001 2.190853 1.521760 2.169007 2.167499 17 H 4.195943 2.512233 2.167554 2.888764 2.251084 18 H 4.195299 2.499678 2.168969 2.259829 2.887511 19 C 5.217195 3.971188 3.990873 5.000472 3.513428 20 C 3.974708 5.213234 3.527910 4.454378 2.682718 21 O 4.744786 4.738992 3.604426 4.491165 2.784443 22 O 6.134756 3.908510 4.593736 5.502261 4.216909 23 O 3.912939 6.129745 3.781280 4.492451 2.778687 16 17 18 19 20 16 C 0.000000 17 H 1.128089 0.000000 18 H 1.124981 1.803957 0.000000 19 C 3.528234 2.681742 4.453371 0.000000 20 C 3.985859 3.504340 4.994484 2.273544 0.000000 21 O 3.600976 2.777110 4.486076 1.409934 1.409925 22 O 3.783772 2.782070 4.493376 1.217000 3.403629 23 O 4.586715 4.205504 5.493897 3.403637 1.217004 21 22 23 21 O 0.000000 22 O 2.239992 0.000000 23 O 2.239991 4.443997 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): 1.0984786 0.6548530 0.5559180 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 447.2717042632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000089 0.000000 -0.000077 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) = -0.937980085695E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.93D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.43D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.15D-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 0.000875941 0.000011145 -0.000409086 2 6 -0.000330163 -0.000008495 0.000165132 3 6 -0.000327560 0.000009727 0.000163683 4 6 0.000875536 -0.000014121 -0.000408959 5 1 0.000116639 -0.000014550 -0.000030686 6 1 0.000116614 0.000014102 -0.000030680 7 6 -0.000531678 0.000006639 0.000303539 8 1 -0.000056002 -0.000001744 0.000039063 9 6 -0.000529878 -0.000005243 0.000302640 10 1 -0.000055743 0.000001769 0.000038802 11 1 -0.000026657 0.000000676 0.000013752 12 1 -0.000027088 -0.000000580 0.000014001 13 6 -0.000094232 -0.000003903 0.000012615 14 1 0.000011884 0.000001387 0.000002873 15 1 -0.000014589 0.000001652 -0.000017525 16 6 -0.000094016 0.000005072 0.000011947 17 1 -0.000014827 -0.000001501 -0.000017884 18 1 0.000012239 -0.000001434 0.000002683 19 6 0.000210608 -0.000006622 -0.000118740 20 6 0.000209954 0.000005697 -0.000118528 21 8 -0.000258048 0.000000352 0.000067189 22 8 -0.000033644 -0.000028801 0.000006840 23 8 -0.000035290 0.000028777 0.000007330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875941 RMS 0.000213273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.015948441 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.73474 # OF POINTS ALONG THE PATH = 48 # 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 0.971183 0.674247 -1.643723 2 6 0 -1.999025 1.411820 0.478604 3 6 0 -2.007695 -1.405816 0.470887 4 6 0 0.968526 -0.674678 -1.644511 5 1 0 0.580742 1.381162 -2.376415 6 1 0 0.575312 -1.379193 -2.378030 7 6 0 -2.616358 0.731585 -0.500224 8 1 0 -3.147476 1.242575 -1.316808 9 6 0 -2.620595 -0.716444 -0.504328 10 1 0 -3.154319 -1.219680 -1.324022 11 1 0 -2.015412 -2.507219 0.487205 12 1 0 -2.000233 2.513142 0.501134 13 6 0 -1.281490 -0.763162 1.591464 14 1 0 -1.727340 -1.132817 2.555922 15 1 0 -0.215468 -1.131639 1.571758 16 6 0 -1.275847 0.758579 1.595009 17 1 0 -0.207159 1.119301 1.575176 18 1 0 -1.717290 1.126975 2.561961 19 6 0 1.630894 1.134518 -0.381193 20 6 0 1.626388 -1.139018 -0.382504 21 8 0 2.015992 -0.003450 0.356797 22 8 0 1.884189 2.218947 0.109648 23 8 0 1.875330 -2.225018 0.107100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.724302 0.000000 3 C 4.203801 2.817659 0.000000 4 C 1.348927 4.203267 3.723891 0.000000 5 H 1.090417 3.848022 4.751250 2.216424 0.000000 6 H 2.216424 4.751560 3.845641 1.090417 2.760361 7 C 3.765810 1.342357 2.425285 4.017258 3.763441 8 H 4.170518 2.138010 3.392480 4.552441 3.878348 9 C 4.016604 2.425286 1.342357 3.766106 4.260660 10 H 4.550707 3.392485 2.138011 4.171042 4.671466 11 H 4.856164 3.919083 1.101552 4.099550 5.482686 12 H 4.100153 1.101553 3.919082 4.855875 4.027791 13 C 4.196084 2.546343 1.481915 3.942327 4.879560 14 H 5.308910 3.296095 2.121438 5.012108 5.997940 15 H 3.874104 3.293212 2.121124 3.457607 4.747230 16 C 3.942796 1.481914 2.546342 4.193558 4.427950 17 H 3.456570 2.121043 3.292051 3.868719 4.037875 18 H 5.012049 2.121530 3.297265 5.306032 5.452809 19 C 1.497014 3.740649 4.518701 2.303886 2.268163 20 C 2.303888 4.515740 3.742461 1.497016 3.379403 21 O 2.356476 4.258895 4.262594 2.356473 3.383421 22 O 2.508783 3.983333 5.330681 3.505507 2.929397 23 O 3.505510 5.326841 3.985137 2.508782 4.565998 6 7 8 9 10 6 H 0.000000 7 C 4.262428 0.000000 8 H 4.675361 1.100003 0.000000 9 C 3.763485 1.448041 2.185288 0.000000 10 H 3.878985 2.185287 2.462275 1.100003 0.000000 11 H 4.024160 3.438896 4.312422 2.134540 2.497080 12 H 5.483911 2.134543 2.497082 3.438899 4.312432 13 C 4.425392 2.896774 3.995364 2.487515 3.495133 14 H 5.450393 3.688682 4.759970 3.215027 4.134946 15 H 4.035770 3.678177 4.751566 3.204240 4.126759 16 C 4.876669 2.487509 3.495129 2.896767 3.995361 17 H 4.741579 3.203412 4.126043 3.676815 4.749940 18 H 5.995032 3.215841 4.135655 3.690025 4.761587 19 C 3.379401 4.267981 4.870304 4.638575 5.415665 20 C 2.268164 4.638308 5.416150 4.269693 4.873204 21 O 3.383416 4.767958 5.569105 4.769469 5.571040 22 O 4.565995 4.779028 5.320313 5.411707 6.266269 23 O 2.929392 5.411617 6.267399 4.781525 5.325053 11 12 13 14 15 11 H 0.000000 12 H 5.020404 0.000000 13 C 2.190837 3.526979 0.000000 14 H 2.500311 4.194001 1.124992 0.000000 15 H 2.511628 4.197148 1.128081 1.803978 0.000000 16 C 3.526986 2.190842 1.521756 2.169005 2.167457 17 H 4.195845 2.512265 2.167515 2.888745 2.250958 18 H 4.195338 2.499705 2.168964 2.259823 2.887440 19 C 5.226080 3.982987 3.996817 5.004517 3.515471 20 C 3.986361 5.222209 3.534625 4.458910 2.685447 21 O 4.747430 4.741743 3.602076 4.485996 2.779992 22 O 6.138900 3.915169 4.594593 5.501066 4.215775 23 O 3.919438 6.133955 3.782310 4.490976 2.777074 16 17 18 19 20 16 C 0.000000 17 H 1.128099 0.000000 18 H 1.124981 1.803967 0.000000 19 C 3.534946 2.684409 4.457863 0.000000 20 C 3.991792 3.506339 4.998478 2.273541 0.000000 21 O 3.598620 2.772620 4.480849 1.409929 1.409920 22 O 3.784812 2.780420 4.491870 1.216992 3.403617 23 O 4.587553 4.204340 5.492642 3.403624 1.216996 21 22 23 21 O 0.000000 22 O 2.239978 0.000000 23 O 2.239977 4.443974 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): 1.0977582 0.6512322 0.5534931 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 446.9222703505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000105 0.000000 -0.000082 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) = -0.939372807324E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.89D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.42D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.17D-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 0.000822500 0.000011328 -0.000371580 2 6 -0.000303270 -0.000009273 0.000150744 3 6 -0.000300745 0.000010429 0.000149307 4 6 0.000822083 -0.000014161 -0.000371453 5 1 0.000110370 -0.000014708 -0.000025785 6 1 0.000110344 0.000014274 -0.000025783 7 6 -0.000497837 0.000007129 0.000287494 8 1 -0.000052458 -0.000001899 0.000037882 9 6 -0.000496073 -0.000005859 0.000286612 10 1 -0.000052215 0.000001903 0.000037621 11 1 -0.000024365 0.000000726 0.000012539 12 1 -0.000024778 -0.000000636 0.000012784 13 6 -0.000075933 -0.000004238 0.000002308 14 1 0.000013036 0.000001489 0.000001213 15 1 -0.000013582 0.000001714 -0.000017681 16 6 -0.000075747 0.000005390 0.000001650 17 1 -0.000013844 -0.000001565 -0.000018028 18 1 0.000013384 -0.000001537 0.000001004 19 6 0.000191579 -0.000006314 -0.000109741 20 6 0.000190944 0.000005452 -0.000109528 21 8 -0.000254394 0.000000349 0.000055247 22 8 -0.000043683 -0.000029482 0.000006356 23 8 -0.000045315 0.000029490 0.000006815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822500 RMS 0.000199088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017418826 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.00007 # OF POINTS ALONG THE PATH = 49 # 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 0.989716 0.674212 -1.653157 2 6 0 -2.005929 1.411825 0.482107 3 6 0 -2.014537 -1.405794 0.474361 4 6 0 0.987050 -0.674705 -1.653942 5 1 0 0.607565 1.381141 -2.390200 6 1 0 0.602116 -1.379260 -2.391809 7 6 0 -2.627977 0.731596 -0.493724 8 1 0 -3.162928 1.242584 -1.307799 9 6 0 -2.632173 -0.716424 -0.497850 10 1 0 -3.169687 -1.219655 -1.315062 11 1 0 -2.022042 -2.507193 0.490613 12 1 0 -2.006984 2.513140 0.504602 13 6 0 -1.283050 -0.763150 1.591487 14 1 0 -1.724317 -1.132815 2.558047 15 1 0 -0.217097 -1.131557 1.566759 16 6 0 -1.277404 0.758588 1.595017 17 1 0 -0.208794 1.119262 1.570080 18 1 0 -1.714189 1.126969 2.564088 19 6 0 1.635427 1.134508 -0.383404 20 6 0 1.630906 -1.139027 -0.384711 21 8 0 2.012108 -0.003446 0.358929 22 8 0 1.883490 2.218936 0.110084 23 8 0 1.874601 -2.225009 0.107545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.751975 0.000000 3 C 4.228272 2.817643 0.000000 4 C 1.348920 4.227794 3.751491 0.000000 5 H 1.090422 3.883483 4.779972 2.216436 0.000000 6 H 2.216436 4.780319 3.881044 1.090422 2.760407 7 C 3.799378 1.342349 2.425270 4.048729 3.806213 8 H 4.205564 2.138002 3.392463 4.584554 3.925227 9 C 4.048046 2.425271 1.342348 3.799614 4.298450 10 H 4.582758 3.392467 2.138002 4.205981 4.710382 11 H 4.877270 3.919060 1.101544 4.124532 5.507546 12 H 4.125263 1.101546 3.919058 4.877080 4.061671 13 C 4.214164 2.546329 1.481903 3.961563 4.901656 14 H 5.325933 3.296062 2.121437 5.030132 6.020199 15 H 3.883948 3.293202 2.121162 3.468659 4.759332 16 C 3.962017 1.481902 2.546328 4.211628 4.452261 17 H 3.467528 2.121078 3.291993 3.878489 4.052016 18 H 5.030034 2.121533 3.297281 5.323016 5.477236 19 C 1.497026 3.753064 4.528922 2.303890 2.268161 20 C 2.303891 4.526013 3.754787 1.497028 3.379417 21 O 2.356480 4.261782 4.265416 2.356477 3.383420 22 O 2.508790 3.989664 5.335352 3.505503 2.929386 23 O 3.505506 5.331545 3.991373 2.508789 4.566008 6 7 8 9 10 6 H 0.000000 7 C 4.300226 0.000000 8 H 4.714308 1.100000 0.000000 9 C 3.806187 1.448032 2.185276 0.000000 10 H 3.925730 2.185275 2.462259 1.099999 0.000000 11 H 4.057930 3.438871 4.312393 2.134519 2.497059 12 H 5.508846 2.134522 2.497062 3.438874 4.312402 13 C 4.449729 2.896757 3.995343 2.487498 3.495114 14 H 5.474861 3.688623 4.759925 3.214979 4.134926 15 H 4.050028 3.678216 4.751584 3.204300 4.126795 16 C 4.898752 2.487492 3.495110 2.896749 3.995340 17 H 4.753604 3.203438 4.126051 3.676798 4.749891 18 H 6.017256 3.215827 4.135665 3.690021 4.761610 19 C 3.379415 4.283821 4.887781 4.653113 5.431316 20 C 2.268163 4.652870 5.431852 4.285468 4.890578 21 O 3.383416 4.774693 5.577775 4.776165 5.579643 22 O 4.566005 4.788538 5.331979 5.420068 6.276110 23 O 2.929382 5.419986 6.277268 4.790965 5.336609 11 12 13 14 15 11 H 0.000000 12 H 5.020375 0.000000 13 C 2.190826 3.526964 0.000000 14 H 2.500368 4.193987 1.124993 0.000000 15 H 2.511631 4.197105 1.128091 1.803986 0.000000 16 C 3.526971 2.190832 1.521753 2.169001 2.167417 17 H 4.195747 2.512295 2.167477 2.888727 2.250837 18 H 4.195379 2.499736 2.168959 2.259815 2.887367 19 C 5.234785 3.994539 4.002350 5.008071 3.517106 20 C 3.997762 5.231009 3.540873 4.462890 2.687639 21 O 4.749785 4.744210 3.599224 4.480231 2.775039 22 O 6.142823 3.921479 4.595037 5.499366 4.214282 23 O 3.925582 6.137949 3.782839 4.488881 2.774913 16 17 18 19 20 16 C 0.000000 17 H 1.128110 0.000000 18 H 1.124982 1.803975 0.000000 19 C 3.541193 2.686538 4.461804 0.000000 20 C 3.997315 3.507930 5.001981 2.273539 0.000000 21 O 3.595761 2.767628 4.475025 1.409924 1.409915 22 O 3.785352 2.778223 4.489746 1.216984 3.403606 23 O 4.587979 4.202819 5.490880 3.403614 1.216988 21 22 23 21 O 0.000000 22 O 2.239966 0.000000 23 O 2.239965 4.443954 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): 1.0971195 0.6477067 0.5511086 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 446.5843955915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000122 0.000000 -0.000087 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) = -0.940672574052E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.18D-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 0.000771873 0.000011521 -0.000336592 2 6 -0.000278310 -0.000010066 0.000137447 3 6 -0.000275845 0.000011160 0.000136023 4 6 0.000771478 -0.000014218 -0.000336474 5 1 0.000104406 -0.000014877 -0.000021171 6 1 0.000104382 0.000014455 -0.000021170 7 6 -0.000465417 0.000007631 0.000272249 8 1 -0.000049002 -0.000002061 0.000036761 9 6 -0.000463710 -0.000006483 0.000271394 10 1 -0.000048769 0.000002042 0.000036495 11 1 -0.000022250 0.000000779 0.000011428 12 1 -0.000022655 -0.000000694 0.000011672 13 6 -0.000059721 -0.000004571 -0.000006764 14 1 0.000014004 0.000001594 -0.000000355 15 1 -0.000012762 0.000001778 -0.000017717 16 6 -0.000059580 0.000005721 -0.000007399 17 1 -0.000013047 -0.000001630 -0.000018045 18 1 0.000014336 -0.000001644 -0.000000582 19 6 0.000173973 -0.000006014 -0.000101472 20 6 0.000173329 0.000005165 -0.000101293 21 8 -0.000250169 0.000000357 0.000043922 22 8 -0.000052473 -0.000030179 0.000005606 23 8 -0.000054071 0.000030233 0.000006038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771873 RMS 0.000185801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 63 Maximum DWI gradient std dev = 0.019035231 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.26540 # OF POINTS ALONG THE PATH = 50 # 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 1.008321 0.674177 -1.662435 2 6 0 -2.012709 1.411830 0.485543 3 6 0 -2.021251 -1.405773 0.477766 4 6 0 1.005647 -0.674734 -1.663217 5 1 0 0.634560 1.381119 -2.403762 6 1 0 0.629092 -1.379327 -2.405366 7 6 0 -2.639633 0.731608 -0.487156 8 1 0 -3.178546 1.242593 -1.298611 9 6 0 -2.643786 -0.716404 -0.491305 10 1 0 -3.185217 -1.219631 -1.305926 11 1 0 -2.028526 -2.507167 0.493941 12 1 0 -2.013596 2.513139 0.507995 13 6 0 -1.284327 -0.763137 1.591302 14 1 0 -1.720857 -1.132812 2.560010 15 1 0 -0.218471 -1.131475 1.561401 16 6 0 -1.278678 0.758598 1.594817 17 1 0 -0.210177 1.119228 1.564623 18 1 0 -1.710651 1.126961 2.566051 19 6 0 1.639851 1.134498 -0.385566 20 6 0 1.635314 -1.139036 -0.386868 21 8 0 2.008028 -0.003442 0.361034 22 8 0 1.882586 2.218925 0.110548 23 8 0 1.873664 -2.225001 0.108018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.779492 0.000000 3 C 4.252641 2.817627 0.000000 4 C 1.348913 4.252221 3.778933 0.000000 5 H 1.090427 3.918808 4.808669 2.216448 0.000000 6 H 2.216447 4.809056 3.916307 1.090427 2.760452 7 C 3.833034 1.342341 2.425256 4.080316 3.849101 8 H 4.240911 2.137995 3.392446 4.616985 3.972445 9 C 4.079602 2.425257 1.342340 3.833207 4.336433 10 H 4.615124 3.392451 2.137995 4.241216 4.749720 11 H 4.898301 3.919038 1.101537 4.149380 5.532403 12 H 4.150245 1.101538 3.919036 4.898216 4.095428 13 C 4.231892 2.546316 1.481892 3.980413 4.923464 14 H 5.342533 3.296026 2.121434 5.047703 6.042091 15 H 3.893394 3.293199 2.121207 3.479259 4.771092 16 C 3.980852 1.481891 2.546315 4.229346 4.476231 17 H 3.478033 2.121120 3.291941 3.887863 4.065741 18 H 5.047565 2.121533 3.297295 5.339577 5.501241 19 C 1.497037 3.765227 4.538941 2.303893 2.268160 20 C 2.303895 4.536087 3.766856 1.497038 3.379431 21 O 2.356482 4.264367 4.267933 2.356479 3.383420 22 O 2.508796 3.995665 5.339778 3.505500 2.929377 23 O 3.505503 5.336005 3.997275 2.508795 4.566018 6 7 8 9 10 6 H 0.000000 7 C 4.338218 0.000000 8 H 4.753680 1.099996 0.000000 9 C 3.849003 1.448024 2.185265 0.000000 10 H 3.972810 2.185264 2.462244 1.099996 0.000000 11 H 4.091569 3.438847 4.312365 2.134499 2.497040 12 H 5.533784 2.134502 2.497042 3.438850 4.312375 13 C 4.473725 2.896740 3.995324 2.487482 3.495097 14 H 5.498908 3.688553 4.759869 3.214920 4.134894 15 H 4.063870 3.678273 4.751622 3.204378 4.126854 16 C 4.920546 2.487476 3.495092 2.896732 3.995321 17 H 4.765287 3.203482 4.126080 3.676797 4.749860 18 H 6.039111 3.215802 4.135662 3.690009 4.761622 19 C 3.379429 4.299607 4.905332 4.667608 5.447042 20 C 2.268161 4.667391 5.447631 4.301189 4.908022 21 O 3.383415 4.781263 5.586374 4.782696 5.588172 22 O 4.566015 4.797898 5.343595 5.428299 6.285912 23 O 2.929372 5.428224 6.287101 4.800251 5.348110 11 12 13 14 15 11 H 0.000000 12 H 5.020348 0.000000 13 C 2.190816 3.526949 0.000000 14 H 2.500430 4.193974 1.124994 0.000000 15 H 2.511633 4.197065 1.128103 1.803991 0.000000 16 C 3.526957 2.190822 1.521750 2.168998 2.167380 17 H 4.195652 2.512324 2.167442 2.888707 2.250721 18 H 4.195423 2.499772 2.168953 2.259804 2.887292 19 C 5.243305 4.005843 4.007473 5.011135 3.518335 20 C 4.008907 5.239629 3.546655 4.466320 2.689299 21 O 4.751850 4.746393 3.595872 4.473875 2.769592 22 O 6.146522 3.927436 4.595069 5.497163 4.212434 23 O 3.931367 6.141721 3.782867 4.486170 2.772210 16 17 18 19 20 16 C 0.000000 17 H 1.128122 0.000000 18 H 1.124983 1.803978 0.000000 19 C 3.546975 2.688136 4.465195 0.000000 20 C 4.002430 3.509119 5.004993 2.273539 0.000000 21 O 3.592404 2.762146 4.468611 1.409920 1.409911 22 O 3.785393 2.775487 4.487007 1.216977 3.403597 23 O 4.587995 4.200947 5.488614 3.403605 1.216981 21 22 23 21 O 0.000000 22 O 2.239955 0.000000 23 O 2.239954 4.443936 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): 1.0965632 0.6442764 0.5487654 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 446.2581429117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000139 0.000000 -0.000091 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) = -0.941885280414E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.40D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.19D-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 0.000724159 0.000011722 -0.000304092 2 6 -0.000255208 -0.000010861 0.000125204 3 6 -0.000252799 0.000011900 0.000123784 4 6 0.000723766 -0.000014298 -0.000303974 5 1 0.000098773 -0.000015054 -0.000016849 6 1 0.000098749 0.000014645 -0.000016852 7 6 -0.000434559 0.000008137 0.000257842 8 1 -0.000045644 -0.000002225 0.000035694 9 6 -0.000432888 -0.000007106 0.000257018 10 1 -0.000045426 0.000002184 0.000035426 11 1 -0.000020287 0.000000834 0.000010402 12 1 -0.000020681 -0.000000753 0.000010647 13 6 -0.000045554 -0.000004896 -0.000014607 14 1 0.000014785 0.000001696 -0.000001830 15 1 -0.000012119 0.000001848 -0.000017629 16 6 -0.000045491 0.000006056 -0.000015209 17 1 -0.000012428 -0.000001694 -0.000017935 18 1 0.000015097 -0.000001750 -0.000002070 19 6 0.000157677 -0.000005686 -0.000093939 20 6 0.000157049 0.000004879 -0.000093764 21 8 -0.000245365 0.000000345 0.000033156 22 8 -0.000060024 -0.000030907 0.000004592 23 8 -0.000061583 0.000030982 0.000004985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724159 RMS 0.000173407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 63 Maximum DWI gradient std dev = 0.020809639 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.53074 # OF POINTS ALONG THE PATH = 51 # 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 1.026996 0.674141 -1.671554 2 6 0 -2.019360 1.411836 0.488913 3 6 0 -2.027833 -1.405753 0.481104 4 6 0 1.024312 -0.674763 -1.672333 5 1 0 0.661723 1.381094 -2.417098 6 1 0 0.656235 -1.379394 -2.418695 7 6 0 -2.651315 0.731620 -0.480519 8 1 0 -3.194311 1.242602 -1.289245 9 6 0 -2.655424 -0.716385 -0.484692 10 1 0 -3.200891 -1.219608 -1.296614 11 1 0 -2.034861 -2.507142 0.497192 12 1 0 -2.020065 2.513139 0.511313 13 6 0 -1.285327 -0.763123 1.590915 14 1 0 -1.716973 -1.132807 2.561807 15 1 0 -0.219597 -1.131393 1.555698 16 6 0 -1.279678 0.758609 1.594414 17 1 0 -0.211317 1.119199 1.558821 18 1 0 -1.706690 1.126951 2.567849 19 6 0 1.644163 1.134488 -0.387680 20 6 0 1.639609 -1.139047 -0.388977 21 8 0 2.003754 -0.003439 0.363107 22 8 0 1.881474 2.218916 0.111035 23 8 0 1.872518 -2.224993 0.108514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.806849 0.000000 3 C 4.276900 2.817612 0.000000 4 C 1.348908 4.276543 3.806208 0.000000 5 H 1.090432 3.953992 4.837334 2.216460 0.000000 6 H 2.216459 4.837764 3.951424 1.090432 2.760494 7 C 3.866761 1.342334 2.425244 4.112002 3.892091 8 H 4.276533 2.137989 3.392431 4.649712 4.019978 9 C 4.111255 2.425244 1.342333 3.866869 4.374594 10 H 4.647784 3.392436 2.137989 4.276723 4.789459 11 H 4.919247 3.919018 1.101530 4.174085 5.557250 12 H 4.175093 1.101531 3.919016 4.919274 4.129055 13 C 4.249267 2.546303 1.481881 3.998878 4.944981 14 H 5.358710 3.295988 2.121429 5.064819 6.063612 15 H 3.902448 3.293204 2.121259 3.489413 4.782512 16 C 3.999303 1.481880 2.546302 4.246712 4.499862 17 H 3.488096 2.121169 3.291896 3.896849 4.079058 18 H 5.064644 2.121532 3.297306 5.355716 5.524823 19 C 1.497046 3.777133 4.548754 2.303897 2.268158 20 C 2.303898 4.545959 3.778664 1.497048 3.379444 21 O 2.356484 4.266647 4.270141 2.356481 3.383418 22 O 2.508801 4.001334 5.343954 3.505497 2.929367 23 O 3.505500 5.340220 4.002839 2.508801 4.566027 6 7 8 9 10 6 H 0.000000 7 C 4.376390 0.000000 8 H 4.793456 1.099993 0.000000 9 C 3.891919 1.448017 2.185254 0.000000 10 H 4.020201 2.185254 2.462230 1.099993 0.000000 11 H 4.125071 3.438824 4.312339 2.134480 2.497021 12 H 5.558718 2.134483 2.497024 3.438828 4.312349 13 C 4.497380 2.896725 3.995307 2.487468 3.495081 14 H 5.522529 3.688473 4.759800 3.214849 4.134848 15 H 4.077301 3.678348 4.751681 3.204477 4.126933 16 C 4.942051 2.487461 3.495076 2.896716 3.995303 17 H 4.776635 3.203547 4.126131 3.676815 4.749850 18 H 6.060595 3.215766 4.135646 3.689986 4.761623 19 C 3.379442 4.315327 4.922939 4.682050 5.462827 20 C 2.268159 4.681858 5.463471 4.316840 4.925519 21 O 3.383414 4.787660 5.594887 4.789050 5.596613 22 O 4.566024 4.807094 5.355143 5.436389 6.295661 23 O 2.929363 5.436321 6.296881 4.809371 5.359540 11 12 13 14 15 11 H 0.000000 12 H 5.020323 0.000000 13 C 2.190807 3.526935 0.000000 14 H 2.500497 4.193962 1.124996 0.000000 15 H 2.511633 4.197027 1.128115 1.803993 0.000000 16 C 3.526943 2.190812 1.521746 2.168993 2.167344 17 H 4.195559 2.512351 2.167409 2.888687 2.250609 18 H 4.195468 2.499812 2.168946 2.259790 2.887216 19 C 5.251636 4.016893 4.012191 5.013715 3.519167 20 C 4.019789 5.248066 3.551977 4.469207 2.690440 21 O 4.753622 4.748289 3.592031 4.466941 2.763665 22 O 6.149993 3.933038 4.594695 5.494465 4.210240 23 O 3.936787 6.145270 3.782402 4.482853 2.768980 16 17 18 19 20 16 C 0.000000 17 H 1.128135 0.000000 18 H 1.124985 1.803979 0.000000 19 C 3.552299 2.689220 4.468045 0.000000 20 C 4.007141 3.509917 5.007523 2.273540 0.000000 21 O 3.588560 2.756191 4.461622 1.409917 1.409907 22 O 3.784943 2.772225 4.483664 1.216970 3.403590 23 O 4.587606 4.198736 5.485855 3.403597 1.216973 21 22 23 21 O 0.000000 22 O 2.239945 0.000000 23 O 2.239944 4.443919 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): 1.0960897 0.6409404 0.5464636 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 445.9434778333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000155 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000008 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) = -0.943016738771E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.78D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.40D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.20D-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 0.000679364 0.000011930 -0.000274014 2 6 -0.000233969 -0.000011649 0.000114005 3 6 -0.000231611 0.000012646 0.000112589 4 6 0.000678975 -0.000014391 -0.000273904 5 1 0.000093451 -0.000015237 -0.000012806 6 1 0.000093430 0.000014839 -0.000012813 7 6 -0.000405235 0.000008642 0.000244242 8 1 -0.000042396 -0.000002388 0.000034677 9 6 -0.000403607 -0.000007723 0.000243450 10 1 -0.000042194 0.000002326 0.000034409 11 1 -0.000018495 0.000000890 0.000009472 12 1 -0.000018877 -0.000000811 0.000009711 13 6 -0.000033379 -0.000005210 -0.000021251 14 1 0.000015381 0.000001797 -0.000003199 15 1 -0.000011634 0.000001919 -0.000017423 16 6 -0.000033409 0.000006385 -0.000021799 17 1 -0.000011965 -0.000001756 -0.000017701 18 1 0.000015665 -0.000001850 -0.000003449 19 6 0.000142771 -0.000005370 -0.000087112 20 6 0.000142155 0.000004591 -0.000086949 21 8 -0.000240098 0.000000332 0.000022933 22 8 -0.000066405 -0.000031631 0.000003286 23 8 -0.000067918 0.000031720 0.000003644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679364 RMS 0.000161886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 85 Maximum DWI gradient std dev = 0.022744471 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.79607 # OF POINTS ALONG THE PATH = 52 # 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 1.045736 0.674106 -1.680510 2 6 0 -2.025883 1.411843 0.492220 3 6 0 -2.034283 -1.405732 0.484377 4 6 0 1.043042 -0.674794 -1.681286 5 1 0 0.689051 1.381068 -2.430199 6 1 0 0.683542 -1.379461 -2.431791 7 6 0 -2.663010 0.731631 -0.473815 8 1 0 -3.210200 1.242611 -1.279707 9 6 0 -2.667072 -0.716367 -0.478014 10 1 0 -3.216687 -1.219586 -1.287132 11 1 0 -2.041046 -2.507118 0.500368 12 1 0 -2.026391 2.513140 0.514559 13 6 0 -1.286062 -0.763108 1.590332 14 1 0 -1.712682 -1.132802 2.563442 15 1 0 -0.220490 -1.131311 1.549664 16 6 0 -1.280417 0.758620 1.593817 17 1 0 -0.212229 1.119176 1.552690 18 1 0 -1.702330 1.126939 2.569483 19 6 0 1.648363 1.134479 -0.389748 20 6 0 1.643791 -1.139058 -0.391040 21 8 0 1.999289 -0.003435 0.365143 22 8 0 1.880155 2.218907 0.111540 23 8 0 1.871165 -2.224987 0.109027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.834040 0.000000 3 C 4.301044 2.817598 0.000000 4 C 1.348903 4.300754 3.833314 0.000000 5 H 1.090437 3.989029 4.865959 2.216472 0.000000 6 H 2.216471 4.866437 3.986390 1.090437 2.760535 7 C 3.900540 1.342327 2.425232 4.143771 3.935164 8 H 4.312405 2.137983 3.392417 4.682710 4.067796 9 C 4.142989 2.425233 1.342327 3.900582 4.412916 10 H 4.680712 3.392422 2.137983 4.312476 4.829575 11 H 4.940105 3.918998 1.101523 4.198646 5.582083 12 H 4.199802 1.101524 3.918996 4.940251 4.162549 13 C 4.266295 2.546291 1.481870 4.016966 4.966210 14 H 5.374469 3.295948 2.121421 5.081486 6.084761 15 H 3.911123 3.293215 2.121318 3.499137 4.793603 16 C 4.017380 1.481869 2.546290 4.263735 4.523157 17 H 3.497735 2.121225 3.291859 3.905462 4.091980 18 H 5.081276 2.121528 3.297315 5.371438 5.547983 19 C 1.497054 3.788784 4.558360 2.303900 2.268155 20 C 2.303902 4.555629 3.790211 1.497056 3.379457 21 O 2.356485 4.268626 4.272044 2.356481 3.383417 22 O 2.508806 4.006670 5.347882 3.505494 2.929358 23 O 3.505498 5.344189 4.008066 2.508806 4.566037 6 7 8 9 10 6 H 0.000000 7 C 4.414724 0.000000 8 H 4.833610 1.099991 0.000000 9 C 3.934915 1.448010 2.185245 0.000000 10 H 4.067873 2.185244 2.462216 1.099990 0.000000 11 H 4.158432 3.438803 4.312314 2.134462 2.497004 12 H 5.583642 2.134465 2.497006 3.438806 4.312324 13 C 4.520698 2.896711 3.995290 2.487454 3.495066 14 H 5.545727 3.688382 4.759720 3.214767 4.134789 15 H 4.090335 3.678440 4.751759 3.204594 4.127033 16 C 4.963270 2.487447 3.495061 2.896702 3.995286 17 H 4.787660 3.203630 4.126202 3.676851 4.749860 18 H 6.081708 3.215718 4.135616 3.689952 4.761611 19 C 3.379455 4.330968 4.940582 4.696424 5.478652 20 C 2.268157 4.696260 5.479352 4.332409 4.943047 21 O 3.383412 4.793871 5.603297 4.795217 5.604948 22 O 4.566034 4.816116 5.366604 5.444325 6.305340 23 O 2.929355 5.444266 6.306590 4.818313 5.370878 11 12 13 14 15 11 H 0.000000 12 H 5.020300 0.000000 13 C 2.190797 3.526922 0.000000 14 H 2.500568 4.193951 1.124998 0.000000 15 H 2.511631 4.196992 1.128127 1.803992 0.000000 16 C 3.526930 2.190802 1.521743 2.168987 2.167310 17 H 4.195469 2.512377 2.167378 2.888665 2.250504 18 H 4.195514 2.499857 2.168939 2.259773 2.887139 19 C 5.259779 4.027690 4.016516 5.015827 3.519621 20 C 4.030412 5.256319 3.556854 4.471568 2.691085 21 O 4.755105 4.749902 3.587718 4.459453 2.757283 22 O 6.153236 3.938286 4.593928 5.491289 4.207715 23 O 3.941845 6.148597 3.781459 4.478949 2.765245 16 17 18 19 20 16 C 0.000000 17 H 1.128147 0.000000 18 H 1.124987 1.803976 0.000000 19 C 3.557182 2.689814 4.470374 0.000000 20 C 4.011462 3.510344 5.009587 2.273542 0.000000 21 O 3.584248 2.749788 4.454081 1.409914 1.409905 22 O 3.784018 2.768464 4.479741 1.216963 3.403583 23 O 4.586827 4.196203 5.482620 3.403591 1.216967 21 22 23 21 O 0.000000 22 O 2.239935 0.000000 23 O 2.239934 4.443903 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): 1.0956990 0.6376967 0.5442028 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 445.6402323969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000172 0.000000 -0.000099 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) = -0.944072583419E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.75D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.39D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.20D-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 0.000637450 0.000012139 -0.000246270 2 6 -0.000214542 -0.000012411 0.000103831 3 6 -0.000212224 0.000013370 0.000102421 4 6 0.000637064 -0.000014497 -0.000246174 5 1 0.000088441 -0.000015423 -0.000009038 6 1 0.000088420 0.000015033 -0.000009050 7 6 -0.000377462 0.000009133 0.000231407 8 1 -0.000039264 -0.000002547 0.000033693 9 6 -0.000375876 -0.000008316 0.000230653 10 1 -0.000039077 0.000002463 0.000033428 11 1 -0.000016852 0.000000945 0.000008627 12 1 -0.000017229 -0.000000868 0.000008863 13 6 -0.000023149 -0.000005506 -0.000026699 14 1 0.000015791 0.000001895 -0.000004453 15 1 -0.000011293 0.000001988 -0.000017099 16 6 -0.000023295 0.000006709 -0.000027181 17 1 -0.000011642 -0.000001809 -0.000017345 18 1 0.000016037 -0.000001950 -0.000004706 19 6 0.000129195 -0.000005036 -0.000081012 20 6 0.000128595 0.000004288 -0.000080847 21 8 -0.000234368 0.000000313 0.000013210 22 8 -0.000071631 -0.000032373 0.000001716 23 8 -0.000073089 0.000032461 0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637450 RMS 0.000151205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 91 Maximum DWI gradient std dev = 0.024840935 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.06140 # OF POINTS ALONG THE PATH = 53 # 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 1.064540 0.674070 -1.689302 2 6 0 -2.032280 1.411850 0.495468 3 6 0 -2.040602 -1.405712 0.487589 4 6 0 1.061835 -0.674826 -1.690076 5 1 0 0.716542 1.381040 -2.443063 6 1 0 0.711011 -1.379528 -2.444650 7 6 0 -2.674703 0.731643 -0.467047 8 1 0 -3.226188 1.242619 -1.270005 9 6 0 -2.678717 -0.716349 -0.471272 10 1 0 -3.232579 -1.219566 -1.277487 11 1 0 -2.047084 -2.507094 0.503473 12 1 0 -2.032577 2.513142 0.517737 13 6 0 -1.286549 -0.763092 1.589565 14 1 0 -1.708015 -1.132797 2.564916 15 1 0 -0.221167 -1.131227 1.543326 16 6 0 -1.280911 0.758633 1.593036 17 1 0 -0.212932 1.119161 1.546260 18 1 0 -1.697601 1.126924 2.570958 19 6 0 1.652452 1.134471 -0.391773 20 6 0 1.647862 -1.139070 -0.393061 21 8 0 1.994637 -0.003432 0.367134 22 8 0 1.878633 2.218898 0.112055 23 8 0 1.869606 -2.224981 0.109550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.861067 0.000000 3 C 4.325073 2.817585 0.000000 4 C 1.348899 4.324855 3.860251 0.000000 5 H 1.090443 4.023922 4.894543 2.216484 0.000000 6 H 2.216483 4.895072 4.021205 1.090442 2.760574 7 C 3.934357 1.342321 2.425221 4.175604 3.978304 8 H 4.348495 2.137978 3.392404 4.715951 4.115865 9 C 4.174786 2.425222 1.342321 3.934328 4.451381 10 H 4.713882 3.392409 2.137979 4.348444 4.870039 11 H 4.960874 3.918980 1.101516 4.223060 5.606897 12 H 4.224375 1.101517 3.918978 4.961146 4.195909 13 C 4.282993 2.546279 1.481859 4.034692 4.987161 14 H 5.389824 3.295905 2.121411 5.097722 6.105548 15 H 3.919441 3.293232 2.121383 3.508458 4.804381 16 C 4.035101 1.481858 2.546278 4.280431 4.546131 17 H 3.506980 2.121287 3.291830 3.913731 4.104535 18 H 5.097481 2.121521 3.297320 5.386761 5.570733 19 C 1.497061 3.800183 4.567763 2.303904 2.268152 20 C 2.303906 4.565099 3.801502 1.497063 3.379470 21 O 2.356484 4.270311 4.273647 2.356481 3.383415 22 O 2.508810 4.011679 5.351563 3.505492 2.929350 23 O 3.505495 5.347915 4.012960 2.508810 4.566046 6 7 8 9 10 6 H 0.000000 7 C 4.453203 0.000000 8 H 4.874113 1.099988 0.000000 9 C 3.977975 1.448004 2.185235 0.000000 10 H 4.115794 2.185235 2.462204 1.099987 0.000000 11 H 4.191649 3.438784 4.312291 2.134445 2.496988 12 H 5.608555 2.134448 2.496990 3.438786 4.312301 13 C 4.543691 2.896698 3.995274 2.487442 3.495052 14 H 5.568511 3.688282 4.759629 3.214674 4.134717 15 H 4.102994 3.678549 4.751855 3.204728 4.127153 16 C 4.984215 2.487435 3.495047 2.896689 3.995270 17 H 4.798383 3.203731 4.126294 3.676905 4.749890 18 H 6.102461 3.215658 4.135573 3.689906 4.761586 19 C 3.379468 4.346517 4.958237 4.710720 5.494498 20 C 2.268154 4.710585 5.495256 4.347885 4.960584 21 O 3.383410 4.799889 5.611585 4.801189 5.613159 22 O 4.566043 4.824951 5.377955 5.452099 6.314930 23 O 2.929346 5.452049 6.316212 4.827066 5.382102 11 12 13 14 15 11 H 0.000000 12 H 5.020278 0.000000 13 C 2.190788 3.526909 0.000000 14 H 2.500642 4.193943 1.125000 0.000000 15 H 2.511628 4.196959 1.128140 1.803987 0.000000 16 C 3.526917 2.190793 1.521740 2.168980 2.167279 17 H 4.195383 2.512400 2.167350 2.888641 2.250404 18 H 4.195560 2.499906 2.168930 2.259753 2.887062 19 C 5.267735 4.038241 4.020470 5.017495 3.519722 20 C 4.040779 5.264394 3.561311 4.473431 2.691269 21 O 4.756304 4.751240 3.582960 4.451443 2.750479 22 O 6.156254 3.943186 4.592785 5.487661 4.204882 23 O 3.946546 6.151704 3.780063 4.474491 2.761040 16 17 18 19 20 16 C 0.000000 17 H 1.128161 0.000000 18 H 1.124988 1.803969 0.000000 19 C 3.561649 2.689957 4.472213 0.000000 20 C 4.015417 3.510432 5.011214 2.273546 0.000000 21 O 3.579496 2.742976 4.446028 1.409912 1.409902 22 O 3.782644 2.764238 4.475271 1.216957 3.403578 23 O 4.585678 4.193374 5.478938 3.403586 1.216960 21 22 23 21 O 0.000000 22 O 2.239927 0.000000 23 O 2.239925 4.443889 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): 1.0953901 0.6345423 0.5419816 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 445.3480758731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000187 0.000000 -0.000101 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) = -0.945058191919E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.71D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.38D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.20D-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 0.000598335 0.000012346 -0.000220763 2 6 -0.000196851 -0.000013122 0.000094637 3 6 -0.000194574 0.000014063 0.000093243 4 6 0.000597956 -0.000014611 -0.000220666 5 1 0.000083728 -0.000015607 -0.000005535 6 1 0.000083709 0.000015229 -0.000005553 7 6 -0.000351224 0.000009591 0.000219288 8 1 -0.000036255 -0.000002695 0.000032730 9 6 -0.000349670 -0.000008881 0.000218574 10 1 -0.000036085 0.000002592 0.000032471 11 1 -0.000015369 0.000000997 0.000007865 12 1 -0.000015730 -0.000000921 0.000008098 13 6 -0.000014793 -0.000005774 -0.000030964 14 1 0.000016010 0.000001982 -0.000005582 15 1 -0.000011074 0.000002054 -0.000016658 16 6 -0.000015087 0.000007007 -0.000031367 17 1 -0.000011436 -0.000001855 -0.000016869 18 1 0.000016213 -0.000002038 -0.000005828 19 6 0.000116911 -0.000004694 -0.000075579 20 6 0.000116337 0.000003970 -0.000075427 21 8 -0.000228184 0.000000289 0.000003923 22 8 -0.000075735 -0.000033117 -0.000000145 23 8 -0.000077133 0.000033193 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598335 RMS 0.000141322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 95 Maximum DWI gradient std dev = 0.027096971 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.32673 # OF POINTS ALONG THE PATH = 54 # 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 1.083408 0.674034 -1.697929 2 6 0 -2.038555 1.411859 0.498663 3 6 0 -2.046795 -1.405691 0.490746 4 6 0 1.080691 -0.674859 -1.698700 5 1 0 0.744194 1.381010 -2.455686 6 1 0 0.738640 -1.379595 -2.457267 7 6 0 -2.686382 0.731654 -0.460219 8 1 0 -3.242245 1.242626 -1.260150 9 6 0 -2.690346 -0.716332 -0.464470 10 1 0 -3.248538 -1.219546 -1.267690 11 1 0 -2.052980 -2.507070 0.506512 12 1 0 -2.038628 2.513146 0.520851 13 6 0 -1.286811 -0.763075 1.588629 14 1 0 -1.703009 -1.132791 2.566239 15 1 0 -0.221654 -1.131140 1.536715 16 6 0 -1.281186 0.758648 1.592089 17 1 0 -0.213454 1.119155 1.539566 18 1 0 -1.692545 1.126906 2.572280 19 6 0 1.656436 1.134462 -0.393762 20 6 0 1.651827 -1.139083 -0.395046 21 8 0 1.989808 -0.003429 0.369073 22 8 0 1.876912 2.218890 0.112573 23 8 0 1.867848 -2.224976 0.110075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.887937 0.000000 3 C 4.348991 2.817573 0.000000 4 C 1.348896 4.348849 3.887025 0.000000 5 H 1.090448 4.058672 4.923086 2.216496 0.000000 6 H 2.216495 4.923671 4.055873 1.090447 2.760611 7 C 3.968193 1.342316 2.425211 4.207488 4.021492 8 H 4.384771 2.137974 3.392392 4.749406 4.164150 9 C 4.206632 2.425212 1.342316 3.968093 4.489972 10 H 4.747263 3.392397 2.137974 4.384596 4.910819 11 H 4.981557 3.918964 1.101509 4.247335 5.631693 12 H 4.248815 1.101511 3.918961 4.981962 4.229137 13 C 4.299382 2.546268 1.481849 4.052084 5.007850 14 H 5.404800 3.295861 2.121399 5.113550 6.125987 15 H 3.927437 3.293254 2.121454 3.517415 4.814875 16 C 4.052491 1.481848 2.546267 4.296825 4.568805 17 H 3.515872 2.121355 3.291809 3.921692 4.116758 18 H 5.113286 2.121511 3.297321 5.401710 5.593094 19 C 1.497066 3.811342 4.576970 2.303907 2.268149 20 C 2.303909 4.574379 3.812547 1.497068 3.379482 21 O 2.356483 4.271713 4.274962 2.356480 3.383413 22 O 2.508814 4.016372 5.355005 3.505490 2.929343 23 O 3.505494 5.351407 4.017533 2.508814 4.566056 6 7 8 9 10 6 H 0.000000 7 C 4.491809 0.000000 8 H 4.914934 1.099985 0.000000 9 C 4.021081 1.447998 2.185227 0.000000 10 H 4.163928 2.185226 2.462192 1.099985 0.000000 11 H 4.224728 3.438765 4.312270 2.134429 2.496972 12 H 5.633457 2.134431 2.496975 3.438768 4.312280 13 C 4.566379 2.896686 3.995259 2.487430 3.495039 14 H 5.590900 3.688173 4.759528 3.214571 4.134633 15 H 4.115310 3.678672 4.751967 3.204878 4.127291 16 C 5.004904 2.487423 3.495033 2.896676 3.995255 17 H 4.808836 3.203852 4.126407 3.676977 4.749942 18 H 6.122871 3.215585 4.135515 3.689849 4.761546 19 C 3.379480 4.361965 4.975882 4.724929 5.510343 20 C 2.268151 4.724824 5.511160 4.363256 4.978109 21 O 3.383408 4.805707 5.619732 4.806959 5.621228 22 O 4.566052 4.833592 5.389177 5.459702 6.324414 23 O 2.929339 5.459662 6.325728 4.835622 5.393194 11 12 13 14 15 11 H 0.000000 12 H 5.020257 0.000000 13 C 2.190779 3.526897 0.000000 14 H 2.500719 4.193937 1.125003 0.000000 15 H 2.511624 4.196927 1.128153 1.803978 0.000000 16 C 3.526905 2.190784 1.521737 2.168973 2.167250 17 H 4.195302 2.512420 2.167323 2.888614 2.250312 18 H 4.195604 2.499959 2.168920 2.259729 2.886986 19 C 5.275511 4.048554 4.024081 5.018756 3.519505 20 C 4.050900 5.272296 3.565382 4.474838 2.691040 21 O 4.757230 4.752313 3.577794 4.442960 2.743298 22 O 6.159053 3.947750 4.591296 5.483619 4.201768 23 O 3.950903 6.154600 3.778248 4.469523 2.756410 16 17 18 19 20 16 C 0.000000 17 H 1.128174 0.000000 18 H 1.124991 1.803959 0.000000 19 C 3.565735 2.689699 4.473604 0.000000 20 C 4.019037 3.510219 5.012440 2.273550 0.000000 21 O 3.574343 2.735801 4.437510 1.409911 1.409901 22 O 3.780854 2.759593 4.470303 1.216950 3.403575 23 O 4.584190 4.190284 5.474848 3.403583 1.216954 21 22 23 21 O 0.000000 22 O 2.239919 0.000000 23 O 2.239917 4.443876 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): 1.0951618 0.6314723 0.5397978 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 445.0664940446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000202 0.000000 -0.000103 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) = -0.945978625923E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.68D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.37D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.19D-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 0.000561901 0.000012557 -0.000197356 2 6 -0.000180861 -0.000013763 0.000086414 3 6 -0.000178612 0.000014690 0.000085035 4 6 0.000561537 -0.000014733 -0.000197275 5 1 0.000079293 -0.000015788 -0.000002285 6 1 0.000079277 0.000015418 -0.000002305 7 6 -0.000326447 0.000010002 0.000207795 8 1 -0.000033369 -0.000002831 0.000031764 9 6 -0.000324940 -0.000009389 0.000207134 10 1 -0.000033212 0.000002709 0.000031513 11 1 -0.000014030 0.000001046 0.000007187 12 1 -0.000014385 -0.000000969 0.000007417 13 6 -0.000008248 -0.000006001 -0.000034073 14 1 0.000016044 0.000002063 -0.000006569 15 1 -0.000010956 0.000002109 -0.000016108 16 6 -0.000008687 0.000007273 -0.000034390 17 1 -0.000011322 -0.000001887 -0.000016278 18 1 0.000016192 -0.000002116 -0.000006800 19 6 0.000105920 -0.000004382 -0.000070803 20 6 0.000105363 0.000003651 -0.000070687 21 8 -0.000221597 0.000000272 -0.000004943 22 8 -0.000078770 -0.000033835 -0.000002293 23 8 -0.000080091 0.000033903 -0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561901 RMS 0.000132186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 95 Maximum DWI gradient std dev = 0.029505614 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.59207 # OF POINTS ALONG THE PATH = 55 # 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 1.102340 0.673997 -1.706393 2 6 0 -2.044714 1.411868 0.501812 3 6 0 -2.052867 -1.405670 0.493856 4 6 0 1.099613 -0.674893 -1.707162 5 1 0 0.772005 1.380978 -2.468064 6 1 0 0.766427 -1.379663 -2.469640 7 6 0 -2.698029 0.731665 -0.453333 8 1 0 -3.258338 1.242632 -1.250157 9 6 0 -2.701941 -0.716315 -0.457612 10 1 0 -3.264532 -1.219529 -1.257754 11 1 0 -2.058741 -2.507047 0.509494 12 1 0 -2.044553 2.513151 0.523911 13 6 0 -1.286879 -0.763055 1.587545 14 1 0 -1.697712 -1.132785 2.567419 15 1 0 -0.221980 -1.131051 1.529872 16 6 0 -1.281273 0.758664 1.590997 17 1 0 -0.213826 1.119159 1.532651 18 1 0 -1.687213 1.126884 2.573462 19 6 0 1.660321 1.134453 -0.395721 20 6 0 1.655693 -1.139097 -0.397002 21 8 0 1.984810 -0.003426 0.370949 22 8 0 1.875003 2.218881 0.113083 23 8 0 1.865901 -2.224972 0.110591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.914661 0.000000 3 C 4.372807 2.817562 0.000000 4 C 1.348893 4.372748 3.913648 0.000000 5 H 1.090453 4.093290 4.951593 2.216508 0.000000 6 H 2.216506 4.952240 4.090404 1.090452 2.760647 7 C 4.002036 1.342311 2.425202 4.239408 4.064712 8 H 4.421200 2.137971 3.392381 4.783042 4.212612 9 C 4.238512 2.425203 1.342311 4.001863 4.528671 10 H 4.780825 3.392386 2.137971 4.420900 4.951880 11 H 5.002162 3.918948 1.101503 4.271480 5.656475 12 H 4.273135 1.101504 3.918945 5.002708 4.262245 13 C 4.315497 2.546257 1.481839 4.069178 5.028305 14 H 5.419430 3.295816 2.121383 5.129009 6.146105 15 H 3.935154 3.293282 2.121530 3.526057 4.825121 16 C 4.069590 1.481837 2.546256 4.312952 4.591209 17 H 3.524467 2.121429 3.291797 3.929393 4.128696 18 H 5.128730 2.121499 3.297316 5.416321 5.615096 19 C 1.497071 3.822278 4.585994 2.303911 2.268146 20 C 2.303913 4.583482 3.823363 1.497073 3.379494 21 O 2.356481 4.272850 4.276006 2.356478 3.383411 22 O 2.508818 4.020766 5.358220 3.505489 2.929336 23 O 3.505493 5.354678 4.021802 2.508818 4.566065 6 7 8 9 10 6 H 0.000000 7 C 4.530525 0.000000 8 H 4.956037 1.099982 0.000000 9 C 4.064218 1.447993 2.185219 0.000000 10 H 4.212237 2.185218 2.462180 1.099982 0.000000 11 H 4.257677 3.438747 4.312249 2.134413 2.496958 12 H 5.658353 2.134415 2.496960 3.438750 4.312259 13 C 4.588794 2.896674 3.995245 2.487419 3.495026 14 H 5.612923 3.688056 4.759417 3.214457 4.134538 15 H 4.127331 3.678809 4.752094 3.205044 4.127446 16 C 5.025365 2.487411 3.495020 2.896664 3.995241 17 H 4.819060 3.203990 4.126538 3.677068 4.750014 18 H 6.142964 3.215499 4.135443 3.689778 4.761492 19 C 3.379492 4.377302 4.993493 4.739041 5.526166 20 C 2.268148 4.738969 5.527043 4.378515 4.995596 21 O 3.383405 4.811318 5.627721 4.812521 5.629136 22 O 4.566061 4.842030 5.400247 5.467128 6.333773 23 O 2.929332 5.467100 6.335120 4.843974 5.404131 11 12 13 14 15 11 H 0.000000 12 H 5.020238 0.000000 13 C 2.190770 3.526884 0.000000 14 H 2.500799 4.193933 1.125006 0.000000 15 H 2.511618 4.196896 1.128165 1.803965 0.000000 16 C 3.526893 2.190775 1.521734 2.168963 2.167224 17 H 4.195227 2.512436 2.167299 2.888584 2.250226 18 H 4.195646 2.500017 2.168909 2.259701 2.886911 19 C 5.283120 4.058648 4.027390 5.019657 3.519017 20 C 4.060793 5.280040 3.569113 4.475842 2.690459 21 O 4.757900 4.753138 3.572267 4.434062 2.735793 22 O 6.161645 3.951998 4.589497 5.479208 4.198413 23 O 3.954934 6.157296 3.776059 4.464103 2.751413 16 17 18 19 20 16 C 0.000000 17 H 1.128186 0.000000 18 H 1.124993 1.803945 0.000000 19 C 3.569488 2.689104 4.474605 0.000000 20 C 4.022364 3.509755 5.013317 2.273556 0.000000 21 O 3.568837 2.728323 4.428590 1.409910 1.409900 22 O 3.778695 2.754590 4.464896 1.216944 3.403572 23 O 4.582400 4.186972 5.470401 3.403580 1.216948 21 22 23 21 O 0.000000 22 O 2.239911 0.000000 23 O 2.239909 4.443864 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): 1.0950117 0.6284807 0.5376483 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 444.7947765193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000216 0.000000 -0.000104 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.946838592737E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.65D-08 Max=6.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.37D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.18D-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 0.000528008 0.000012760 -0.000175923 2 6 -0.000166445 -0.000014303 0.000079100 3 6 -0.000164225 0.000015227 0.000077744 4 6 0.000527659 -0.000014856 -0.000175856 5 1 0.000075125 -0.000015962 0.000000724 6 1 0.000075113 0.000015602 0.000000701 7 6 -0.000303114 0.000010349 0.000196864 8 1 -0.000030620 -0.000002947 0.000030780 9 6 -0.000301648 -0.000009833 0.000196261 10 1 -0.000030477 0.000002809 0.000030539 11 1 -0.000012829 0.000001088 0.000006585 12 1 -0.000013175 -0.000001010 0.000006809 13 6 -0.000003402 -0.000006181 -0.000036057 14 1 0.000015889 0.000002130 -0.000007404 15 1 -0.000010912 0.000002155 -0.000015450 16 6 -0.000004001 0.000007496 -0.000036280 17 1 -0.000011274 -0.000001906 -0.000015581 18 1 0.000015981 -0.000002177 -0.000007611 19 6 0.000096108 -0.000004056 -0.000066647 20 6 0.000095580 0.000003329 -0.000066555 21 8 -0.000214581 0.000000247 -0.000013464 22 8 -0.000080762 -0.000034555 -0.000004704 23 8 -0.000081997 0.000034594 -0.000004574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528008 RMS 0.000123740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 115 Maximum DWI gradient std dev = 0.032061166 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.85740 # OF POINTS ALONG THE PATH = 56 # 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 1.121342 0.673959 -1.714695 2 6 0 -2.050768 1.411879 0.504924 3 6 0 -2.058828 -1.405649 0.496928 4 6 0 1.118603 -0.674929 -1.715462 5 1 0 0.799976 1.380944 -2.480198 6 1 0 0.794375 -1.379730 -2.481770 7 6 0 -2.709631 0.731676 -0.446396 8 1 0 -3.274432 1.242637 -1.240042 9 6 0 -2.713490 -0.716300 -0.450702 10 1 0 -3.280526 -1.219513 -1.247696 11 1 0 -2.064379 -2.507023 0.512428 12 1 0 -2.050363 2.513158 0.526924 13 6 0 -1.286788 -0.763033 1.586338 14 1 0 -1.692181 -1.132779 2.568474 15 1 0 -0.222183 -1.130958 1.522847 16 6 0 -1.281208 0.758683 1.589785 17 1 0 -0.214084 1.119175 1.525565 18 1 0 -1.681665 1.126858 2.574517 19 6 0 1.664116 1.134444 -0.397659 20 6 0 1.659469 -1.139113 -0.398937 21 8 0 1.979657 -0.003424 0.372752 22 8 0 1.872915 2.218872 0.113574 23 8 0 1.863776 -2.224969 0.111086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.941258 0.000000 3 C 4.396536 2.817551 0.000000 4 C 1.348891 4.396566 3.940138 0.000000 5 H 1.090458 4.127790 4.980074 2.216519 0.000000 6 H 2.216518 4.980789 4.124813 1.090457 2.760681 7 C 4.035873 1.342306 2.425194 4.271351 4.107949 8 H 4.457748 2.137967 3.392370 4.816828 4.261211 9 C 4.270414 2.425194 1.342306 4.035624 4.567465 10 H 4.814537 3.392375 2.137967 4.457321 4.993189 11 H 5.022702 3.918933 1.101497 4.295513 5.681252 12 H 4.297350 1.101498 3.918930 5.023399 4.295245 13 C 4.331381 2.546246 1.481829 4.086019 5.048558 14 H 5.433760 3.295771 2.121365 5.144146 6.165933 15 H 3.942647 3.293313 2.121611 3.534447 4.835166 16 C 4.086443 1.481827 2.546245 4.328856 4.613383 17 H 3.532827 2.121507 3.291794 3.936892 4.140408 18 H 5.143861 2.121483 3.297305 5.430641 5.636777 19 C 1.497075 3.833013 4.594853 2.303914 2.268142 20 C 2.303916 4.592426 3.833973 1.497078 3.379506 21 O 2.356478 4.273743 4.276800 2.356475 3.383408 22 O 2.508822 4.024883 5.361224 3.505488 2.929330 23 O 3.505492 5.357745 4.025790 2.508822 4.566074 6 7 8 9 10 6 H 0.000000 7 C 4.569338 0.000000 8 H 4.997388 1.099979 0.000000 9 C 4.107371 1.447988 2.185211 0.000000 10 H 4.260684 2.185210 2.462169 1.099979 0.000000 11 H 4.290511 3.438730 4.312230 2.134397 2.496944 12 H 5.683252 2.134400 2.496946 3.438733 4.312240 13 C 4.610972 2.896662 3.995231 2.487407 3.495013 14 H 5.634617 3.687932 4.759297 3.214335 4.134431 15 H 4.139111 3.678957 4.752235 3.205222 4.127616 16 C 5.045634 2.487400 3.495007 2.896652 3.995226 17 H 4.829105 3.204145 4.126688 3.677176 4.750106 18 H 6.162776 3.215401 4.135357 3.689694 4.761421 19 C 3.379503 4.392524 5.011045 4.753052 5.541946 20 C 2.268144 4.753014 5.542884 4.393657 5.013023 21 O 3.383402 4.816722 5.635533 4.817873 5.636865 22 O 4.566071 4.850263 5.411146 5.474372 6.342989 23 O 2.929326 5.474358 6.344369 4.852119 5.414894 11 12 13 14 15 11 H 0.000000 12 H 5.020221 0.000000 13 C 2.190761 3.526873 0.000000 14 H 2.500881 4.193932 1.125009 0.000000 15 H 2.511611 4.196866 1.128177 1.803949 0.000000 16 C 3.526881 2.190765 1.521730 2.168953 2.167200 17 H 4.195158 2.512447 2.167278 2.888550 2.250149 18 H 4.195685 2.500080 2.168897 2.259669 2.886838 19 C 5.290578 4.068545 4.030447 5.020256 3.518311 20 C 4.070480 5.287641 3.572560 4.476508 2.689597 21 O 4.758334 4.753737 3.566436 4.424819 2.728030 22 O 6.164045 3.955954 4.587431 5.474487 4.194860 23 O 3.958666 6.159810 3.773550 4.458303 2.746116 16 17 18 19 20 16 C 0.000000 17 H 1.128199 0.000000 18 H 1.124996 1.803927 0.000000 19 C 3.572963 2.688245 4.475281 0.000000 20 C 4.025447 3.509099 5.013904 2.273562 0.000000 21 O 3.563035 2.720608 4.419342 1.409909 1.409899 22 O 3.776221 2.749295 4.459123 1.216939 3.403570 23 O 4.580356 4.183486 5.465656 3.403578 1.216943 21 22 23 21 O 0.000000 22 O 2.239904 0.000000 23 O 2.239902 4.443852 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): 1.0949371 0.6255598 0.5355287 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 444.5320298356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000228 0.000000 -0.000104 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.947642430795E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.62D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.36D-08 Max=9.87D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000496486 0.000012960 -0.000156321 2 6 -0.000153513 -0.000014726 0.000072646 3 6 -0.000151318 0.000015654 0.000071318 4 6 0.000496157 -0.000014979 -0.000156271 5 1 0.000071203 -0.000016130 0.000003508 6 1 0.000071196 0.000015780 0.000003482 7 6 -0.000281173 0.000010618 0.000186423 8 1 -0.000028012 -0.000003039 0.000029761 9 6 -0.000279742 -0.000010194 0.000185879 10 1 -0.000027881 0.000002886 0.000029534 11 1 -0.000011758 0.000001122 0.000006054 12 1 -0.000012095 -0.000001043 0.000006273 13 6 -0.000000123 -0.000006306 -0.000036976 14 1 0.000015556 0.000002180 -0.000008076 15 1 -0.000010914 0.000002187 -0.000014699 16 6 -0.000000881 0.000007668 -0.000037108 17 1 -0.000011264 -0.000001909 -0.000014790 18 1 0.000015590 -0.000002219 -0.000008251 19 6 0.000087417 -0.000003736 -0.000063063 20 6 0.000086925 0.000003008 -0.000063002 21 8 -0.000207169 0.000000212 -0.000021648 22 8 -0.000081780 -0.000035256 -0.000007366 23 8 -0.000082910 0.000035260 -0.000007307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496486 RMS 0.000115926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 123 Maximum DWI gradient std dev = 0.034754818 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.12274 # OF POINTS ALONG THE PATH = 57 # 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 1.140417 0.673921 -1.722840 2 6 0 -2.056730 1.411891 0.508010 3 6 0 -2.064692 -1.405627 0.499972 4 6 0 1.137667 -0.674965 -1.723606 5 1 0 0.828111 1.380909 -2.492088 6 1 0 0.822486 -1.379798 -2.493658 7 6 0 -2.721174 0.731687 -0.439414 8 1 0 -3.290492 1.242640 -1.229827 9 6 0 -2.724977 -0.716284 -0.443747 10 1 0 -3.296484 -1.219499 -1.237537 11 1 0 -2.069908 -2.506998 0.515325 12 1 0 -2.056073 2.513166 0.529902 13 6 0 -1.286578 -0.763008 1.585038 14 1 0 -1.686478 -1.132772 2.569419 15 1 0 -0.222300 -1.130860 1.515692 16 6 0 -1.281033 0.758705 1.588483 17 1 0 -0.214270 1.119203 1.518364 18 1 0 -1.675966 1.126829 2.575465 19 6 0 1.667832 1.134435 -0.399585 20 6 0 1.663166 -1.139130 -0.400862 21 8 0 1.974364 -0.003423 0.374470 22 8 0 1.870664 2.218863 0.114031 23 8 0 1.861488 -2.224967 0.111546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.967750 0.000000 3 C 4.420196 2.817541 0.000000 4 C 1.348889 4.420322 3.966518 0.000000 5 H 1.090463 4.162193 5.008543 2.216530 0.000000 6 H 2.216529 5.009333 4.159120 1.090462 2.760713 7 C 4.069694 1.342302 2.425186 4.303309 4.151190 8 H 4.494381 2.137964 3.392360 4.850733 4.309908 9 C 4.302328 2.425186 1.342302 4.069369 4.606338 10 H 4.848366 3.392365 2.137964 4.493826 5.034709 11 H 5.043195 3.918918 1.101491 4.319455 5.706037 12 H 4.321483 1.101492 3.918916 5.044051 4.328157 13 C 4.347083 2.546235 1.481819 4.102662 5.068653 14 H 5.447840 3.295725 2.121345 5.159016 6.185515 15 H 3.949978 3.293348 2.121695 3.542655 4.845064 16 C 4.103105 1.481817 2.546234 4.344588 4.635372 17 H 3.541025 2.121589 3.291800 3.944255 4.151960 18 H 5.158738 2.121465 3.297289 5.444723 5.658184 19 C 1.497079 3.843576 4.603569 2.303918 2.268138 20 C 2.303920 4.601237 3.844404 1.497081 3.379517 21 O 2.356474 4.274420 4.277371 2.356471 3.383404 22 O 2.508825 4.028752 5.364038 3.505487 2.929324 23 O 3.505491 5.360630 4.029526 2.508826 4.566083 6 7 8 9 10 6 H 0.000000 7 C 4.608233 0.000000 8 H 5.038952 1.099976 0.000000 9 C 4.150528 1.447983 2.185203 0.000000 10 H 4.309228 2.185202 2.462158 1.099976 0.000000 11 H 4.323251 3.438714 4.312211 2.134383 2.496931 12 H 5.708168 2.134385 2.496933 3.438717 4.312221 13 C 4.632962 2.896651 3.995217 2.487397 3.495001 14 H 5.656029 3.687801 4.759171 3.214204 4.134314 15 H 4.150715 3.679115 4.752386 3.205412 4.127799 16 C 5.065753 2.487389 3.494995 2.896640 3.995212 17 H 4.839028 3.204314 4.126855 3.677301 4.750217 18 H 6.182350 3.215291 4.135257 3.689598 4.761336 19 C 3.379515 4.407626 5.028517 4.766958 5.557662 20 C 2.268140 4.766957 5.558663 4.408678 5.030369 21 O 3.383399 4.821916 5.643151 4.823014 5.644400 22 O 4.566080 4.858289 5.421853 5.481435 6.352046 23 O 2.929321 5.481437 6.353462 4.860055 5.425464 11 12 13 14 15 11 H 0.000000 12 H 5.020204 0.000000 13 C 2.190752 3.526861 0.000000 14 H 2.500964 4.193935 1.125012 0.000000 15 H 2.511602 4.196835 1.128189 1.803929 0.000000 16 C 3.526870 2.190756 1.521727 2.168941 2.167179 17 H 4.195095 2.512454 2.167259 2.888513 2.250079 18 H 4.195721 2.500148 2.168884 2.259634 2.886767 19 C 5.297905 4.078273 4.033306 5.020618 3.517449 20 C 4.079988 5.295122 3.575787 4.476910 2.688537 21 O 4.758558 4.754135 3.560364 4.415314 2.720081 22 O 6.166272 3.959649 4.585149 5.469520 4.191157 23 O 3.962128 6.162159 3.770785 4.452201 2.740597 16 17 18 19 20 16 C 0.000000 17 H 1.128210 0.000000 18 H 1.124999 1.803906 0.000000 19 C 3.576226 2.687205 4.475709 0.000000 20 C 4.028346 3.508314 5.014269 2.273570 0.000000 21 O 3.557004 2.712730 4.409849 1.409909 1.409898 22 O 3.773495 2.743784 4.453064 1.216933 3.403570 23 O 4.578108 4.179879 5.460680 3.403578 1.216937 21 22 23 21 O 0.000000 22 O 2.239897 0.000000 23 O 2.239895 4.443841 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): 1.0949346 0.6227009 0.5334343 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 444.2772026583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000239 0.000001 -0.000103 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948394114190E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.59D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.35D-08 Max=9.65D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.16D-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 0.000467163 0.000013153 -0.000138407 2 6 -0.000141949 -0.000015009 0.000066994 3 6 -0.000139775 0.000015950 0.000065702 4 6 0.000466854 -0.000015100 -0.000138376 5 1 0.000067508 -0.000016288 0.000006082 6 1 0.000067507 0.000015949 0.000006052 7 6 -0.000260571 0.000010793 0.000176400 8 1 -0.000025552 -0.000003103 0.000028695 9 6 -0.000259178 -0.000010459 0.000175923 10 1 -0.000025430 0.000002938 0.000028483 11 1 -0.000010807 0.000001146 0.000005591 12 1 -0.000011136 -0.000001065 0.000005802 13 6 0.000001754 -0.000006367 -0.000036920 14 1 0.000015060 0.000002214 -0.000008581 15 1 -0.000010937 0.000002203 -0.000013867 16 6 0.000000854 0.000007778 -0.000036965 17 1 -0.000011267 -0.000001897 -0.000013922 18 1 0.000015035 -0.000002240 -0.000008717 19 6 0.000079764 -0.000003424 -0.000059994 20 6 0.000079311 0.000002697 -0.000059970 21 8 -0.000199412 0.000000176 -0.000029506 22 8 -0.000081893 -0.000035936 -0.000010237 23 8 -0.000082902 0.000035891 -0.000010262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467163 RMS 0.000108692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 127 Maximum DWI gradient std dev = 0.037577404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.38807 # OF POINTS ALONG THE PATH = 58 # 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 1.159573 0.673881 -1.730833 2 6 0 -2.062615 1.411905 0.511082 3 6 0 -2.070472 -1.405604 0.503001 4 6 0 1.156812 -0.675003 -1.731598 5 1 0 0.856411 1.380871 -2.503735 6 1 0 0.850763 -1.379867 -2.505304 7 6 0 -2.732644 0.731697 -0.432393 8 1 0 -3.306481 1.242641 -1.219532 9 6 0 -2.736390 -0.716270 -0.436752 10 1 0 -3.312370 -1.219488 -1.227296 11 1 0 -2.075345 -2.506973 0.518198 12 1 0 -2.061699 2.513175 0.532857 13 6 0 -1.286293 -0.762981 1.583674 14 1 0 -1.680673 -1.132765 2.570276 15 1 0 -0.222376 -1.130757 1.508465 16 6 0 -1.280790 0.758729 1.587122 17 1 0 -0.214426 1.119245 1.511106 18 1 0 -1.670185 1.126798 2.576327 19 6 0 1.671482 1.134424 -0.401509 20 6 0 1.666798 -1.139148 -0.402786 21 8 0 1.968947 -0.003423 0.376090 22 8 0 1.868265 2.218853 0.114442 23 8 0 1.859053 -2.224967 0.111956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.994165 0.000000 3 C 4.443812 2.817531 0.000000 4 C 1.348888 4.444041 3.992815 0.000000 5 H 1.090468 4.196521 5.037018 2.216541 0.000000 6 H 2.216540 5.037890 4.193349 1.090467 2.760744 7 C 4.103491 1.342298 2.425178 4.335274 4.194424 8 H 4.531065 2.137961 3.392350 4.884726 4.358663 9 C 4.334246 2.425178 1.342298 4.103090 4.645281 10 H 4.882282 3.392355 2.137961 4.530383 5.076406 11 H 5.063662 3.918905 1.101485 4.343332 5.730847 12 H 4.345560 1.101486 3.918902 5.064687 4.361005 13 C 4.362658 2.546224 1.481808 4.119166 5.088633 14 H 5.461731 3.295679 2.121323 5.173682 6.204897 15 H 3.957215 3.293384 2.121782 3.550758 4.854874 16 C 4.119635 1.481806 2.546223 4.360205 4.657230 17 H 3.549139 2.121674 3.291814 3.951550 4.163422 18 H 5.173422 2.121444 3.297266 5.458628 5.679372 19 C 1.497081 3.853998 4.612169 2.303921 2.268134 20 C 2.303923 4.609939 3.854690 1.497083 3.379528 21 O 2.356470 4.274911 4.277748 2.356466 3.383400 22 O 2.508828 4.032406 5.366685 3.505486 2.929319 23 O 3.505490 5.363358 4.033044 2.508829 4.566092 6 7 8 9 10 6 H 0.000000 7 C 4.647200 0.000000 8 H 5.080692 1.099973 0.000000 9 C 4.193678 1.447979 2.185196 0.000000 10 H 4.357832 2.185195 2.462148 1.099973 0.000000 11 H 4.355921 3.438699 4.312193 2.134368 2.496918 12 H 5.733117 2.134371 2.496920 3.438701 4.312202 13 C 4.654814 2.896639 3.995203 2.487386 3.494988 14 H 5.677213 3.687666 4.759039 3.214067 4.134188 15 H 4.162214 3.679281 4.752546 3.205610 4.127993 16 C 5.085770 2.487378 3.494982 2.896629 3.995198 17 H 4.848890 3.204497 4.127034 3.677440 4.750345 18 H 6.201735 3.215170 4.135146 3.689490 4.761237 19 C 3.379526 4.422609 5.045888 4.780758 5.573295 20 C 2.268136 4.780797 5.574360 4.423578 5.047612 21 O 3.383395 4.826904 5.650560 4.827946 5.651723 22 O 4.566088 4.866109 5.432354 5.488315 6.360930 23 O 2.929316 5.488338 6.362382 4.867786 5.435826 11 12 13 14 15 11 H 0.000000 12 H 5.020188 0.000000 13 C 2.190743 3.526850 0.000000 14 H 2.501048 4.193940 1.125015 0.000000 15 H 2.511592 4.196804 1.128200 1.803906 0.000000 16 C 3.526858 2.190747 1.521724 2.168928 2.167161 17 H 4.195038 2.512455 2.167242 2.888472 2.250018 18 H 4.195753 2.500219 2.168870 2.259595 2.886700 19 C 5.305126 4.087865 4.036029 5.020817 3.516497 20 C 4.089351 5.302507 3.578864 4.477131 2.687365 21 O 4.758598 4.754362 3.554121 4.405632 2.712020 22 O 6.168347 3.963119 4.582707 5.464377 4.187358 23 O 3.965356 6.164369 3.767832 4.445886 2.734937 16 17 18 19 20 16 C 0.000000 17 H 1.128220 0.000000 18 H 1.125002 1.803881 0.000000 19 C 3.579345 2.686071 4.475970 0.000000 20 C 4.031122 3.507467 5.014487 2.273578 0.000000 21 O 3.550812 2.704767 4.400197 1.409909 1.409898 22 O 3.770582 2.738139 4.446807 1.216928 3.403569 23 O 4.575715 4.176205 5.455545 3.403577 1.216932 21 22 23 21 O 0.000000 22 O 2.239890 0.000000 23 O 2.239888 4.443830 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): 1.0950004 0.6198944 0.5313593 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 444.0291326648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000248 0.000001 -0.000100 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949097276206E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.34D-08 Max=9.42D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439854 0.000013338 -0.000122032 2 6 -0.000131614 -0.000015145 0.000062069 3 6 -0.000129474 0.000016100 0.000060825 4 6 0.000439573 -0.000015214 -0.000122027 5 1 0.000064021 -0.000016437 0.000008459 6 1 0.000064027 0.000016110 0.000008428 7 6 -0.000241275 0.000010868 0.000166750 8 1 -0.000023247 -0.000003137 0.000027575 9 6 -0.000239907 -0.000010616 0.000166335 10 1 -0.000023135 0.000002962 0.000027379 11 1 -0.000009966 0.000001160 0.000005187 12 1 -0.000010286 -0.000001076 0.000005390 13 6 0.000002433 -0.000006364 -0.000036000 14 1 0.000014418 0.000002228 -0.000008918 15 1 -0.000010956 0.000002202 -0.000012972 16 6 0.000001405 0.000007828 -0.000035971 17 1 -0.000011261 -0.000001870 -0.000012997 18 1 0.000014341 -0.000002240 -0.000009013 19 6 0.000073043 -0.000003124 -0.000057382 20 6 0.000072641 0.000002396 -0.000057397 21 8 -0.000191382 0.000000135 -0.000037039 22 8 -0.000081190 -0.000036590 -0.000013267 23 8 -0.000082064 0.000036486 -0.000013382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439854 RMS 0.000101985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.040536543 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.65341 # OF POINTS ALONG THE PATH = 59 # 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 1.178817 0.673841 -1.738678 2 6 0 -2.068438 1.411919 0.514152 3 6 0 -2.076185 -1.405580 0.506028 4 6 0 1.176045 -0.675043 -1.739444 5 1 0 0.884880 1.380832 -2.515141 6 1 0 0.879211 -1.379935 -2.516712 7 6 0 -2.744028 0.731707 -0.425340 8 1 0 -3.322365 1.242640 -1.209182 9 6 0 -2.747715 -0.716256 -0.429726 10 1 0 -3.328150 -1.219479 -1.216997 11 1 0 -2.080708 -2.506947 0.521062 12 1 0 -2.067260 2.513187 0.535802 13 6 0 -1.285976 -0.762949 1.582281 14 1 0 -1.674834 -1.132756 2.571068 15 1 0 -0.222452 -1.130649 1.501224 16 6 0 -1.280523 0.758758 1.585734 17 1 0 -0.214593 1.119299 1.503848 18 1 0 -1.664391 1.126764 2.577124 19 6 0 1.675080 1.134413 -0.403442 20 6 0 1.670378 -1.139168 -0.404721 21 8 0 1.963422 -0.003425 0.377600 22 8 0 1.865735 2.218841 0.114793 23 8 0 1.856490 -2.224967 0.112303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.020530 0.000000 3 C 4.467408 2.817521 0.000000 4 C 1.348887 4.467748 4.019058 0.000000 5 H 1.090473 4.230800 5.065517 2.216552 0.000000 6 H 2.216551 5.066480 4.227526 1.090472 2.760774 7 C 4.137260 1.342295 2.425171 4.367240 4.237641 8 H 4.567771 2.137958 3.392341 4.918778 4.407441 9 C 4.366163 2.425171 1.342295 4.136781 4.684280 10 H 4.916255 3.392345 2.137958 4.566961 5.118243 11 H 5.084126 3.918892 1.101479 4.367173 5.755699 12 H 4.369608 1.101481 3.918890 5.085330 4.393815 13 C 4.378166 2.546213 1.481798 4.135593 5.108549 14 H 5.475493 3.295634 2.121298 5.188210 6.224129 15 H 3.964430 3.293423 2.121870 3.558834 4.864659 16 C 4.136095 1.481796 2.546213 4.375765 4.679009 17 H 3.557246 2.121760 3.291836 3.958848 4.174867 18 H 5.187978 2.121420 3.297238 5.472417 5.700395 19 C 1.497083 3.864313 4.620681 2.303924 2.268129 20 C 2.303926 4.618562 3.864864 1.497085 3.379539 21 O 2.356464 4.275248 4.277962 2.356460 3.383396 22 O 2.508832 4.035880 5.369192 3.505486 2.929315 23 O 3.505490 5.365956 4.036379 2.508832 4.566101 6 7 8 9 10 6 H 0.000000 7 C 4.686228 0.000000 8 H 5.122575 1.099970 0.000000 9 C 4.236812 1.447975 2.185188 0.000000 10 H 4.406460 2.185188 2.462138 1.099970 0.000000 11 H 4.388547 3.438684 4.312175 2.134355 2.496905 12 H 5.758119 2.134356 2.496907 3.438686 4.312185 13 C 4.676585 2.896628 3.995189 2.487375 3.494976 14 H 5.698223 3.687527 4.758902 3.213924 4.134055 15 H 4.173681 3.679452 4.752711 3.205814 4.128194 16 C 5.105734 2.487367 3.494969 2.896618 3.995184 17 H 4.858753 3.204689 4.127225 3.677592 4.750486 18 H 6.220982 3.215039 4.135023 3.689372 4.761125 19 C 3.379536 4.437473 5.063139 4.794454 5.588827 20 C 2.268131 4.794537 5.589960 4.438359 5.064734 21 O 3.383391 4.831689 5.657746 4.832672 5.658822 22 O 4.566097 4.873728 5.442633 5.495018 6.369627 23 O 2.929312 5.495066 6.371119 4.875317 5.445966 11 12 13 14 15 11 H 0.000000 12 H 5.020173 0.000000 13 C 2.190734 3.526838 0.000000 14 H 2.501132 4.193948 1.125019 0.000000 15 H 2.511580 4.196772 1.128209 1.803880 0.000000 16 C 3.526847 2.190738 1.521720 2.168914 2.167144 17 H 4.194987 2.512451 2.167227 2.888428 2.249964 18 H 4.195780 2.500293 2.168854 2.259552 2.886636 19 C 5.312265 4.097354 4.038679 5.020925 3.515521 20 C 4.098602 5.309823 3.581863 4.477254 2.686169 21 O 4.758487 4.754447 3.547777 4.395862 2.703925 22 O 6.170295 3.966401 4.580161 5.459132 4.183515 23 O 3.968391 6.166464 3.764761 4.439449 2.729219 16 17 18 19 20 16 C 0.000000 17 H 1.128230 0.000000 18 H 1.125006 1.803855 0.000000 19 C 3.582392 2.684930 4.476148 0.000000 20 C 4.033838 3.506626 5.014632 2.273587 0.000000 21 O 3.544530 2.696794 4.390474 1.409909 1.409898 22 O 3.767552 2.732441 4.440439 1.216923 3.403570 23 O 4.573234 4.172518 5.450326 3.403578 1.216927 21 22 23 21 O 0.000000 22 O 2.239884 0.000000 23 O 2.239881 4.443819 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): 1.0951307 0.6171305 0.5292981 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 443.7866092614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000256 0.000001 -0.000095 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) = -0.949755243779E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.54D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.34D-08 Max=9.18D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=2.12D-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 0.000414384 0.000013518 -0.000107056 2 6 -0.000122379 -0.000015130 0.000057799 3 6 -0.000120268 0.000016101 0.000056605 4 6 0.000414133 -0.000015323 -0.000107079 5 1 0.000060726 -0.000016575 0.000010655 6 1 0.000060740 0.000016263 0.000010624 7 6 -0.000223238 0.000010838 0.000157433 8 1 -0.000021105 -0.000003141 0.000026402 9 6 -0.000221899 -0.000010664 0.000157083 10 1 -0.000020999 0.000002956 0.000026222 11 1 -0.000009223 0.000001163 0.000004838 12 1 -0.000009535 -0.000001076 0.000005031 13 6 0.000002134 -0.000006298 -0.000034360 14 1 0.000013658 0.000002224 -0.000009097 15 1 -0.000010952 0.000002184 -0.000012037 16 6 0.000001011 0.000007814 -0.000034274 17 1 -0.000011229 -0.000001830 -0.000012037 18 1 0.000013536 -0.000002216 -0.000009152 19 6 0.000067146 -0.000002845 -0.000055162 20 6 0.000066802 0.000002121 -0.000055215 21 8 -0.000183159 0.000000087 -0.000044227 22 8 -0.000079783 -0.000037210 -0.000016393 23 8 -0.000080501 0.000037038 -0.000016603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414384 RMS 0.000095761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 7 Maximum DWI gradient std dev = 0.043588952 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.91875 # OF POINTS ALONG THE PATH = 60 # 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 1.198156 0.673800 -1.746380 2 6 0 -2.074216 1.411936 0.517231 3 6 0 -2.081847 -1.405554 0.509064 4 6 0 1.195374 -0.675083 -1.747149 5 1 0 0.913522 1.380791 -2.526308 6 1 0 0.907834 -1.380004 -2.527883 7 6 0 -2.755317 0.731716 -0.418263 8 1 0 -3.338112 1.242637 -1.198799 9 6 0 -2.758943 -0.716243 -0.422675 10 1 0 -3.343792 -1.219472 -1.206664 11 1 0 -2.086016 -2.506920 0.523929 12 1 0 -2.072776 2.513200 0.538750 13 6 0 -1.285670 -0.762914 1.580889 14 1 0 -1.669028 -1.132745 2.571817 15 1 0 -0.222568 -1.130535 1.494026 16 6 0 -1.280275 0.758790 1.584351 17 1 0 -0.214811 1.119366 1.496645 18 1 0 -1.658647 1.126731 2.577881 19 6 0 1.678638 1.134401 -0.405394 20 6 0 1.673921 -1.139189 -0.406676 21 8 0 1.957805 -0.003428 0.378987 22 8 0 1.863091 2.218829 0.115070 23 8 0 1.853818 -2.224969 0.112571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.046875 0.000000 3 C 4.491009 2.817512 0.000000 4 C 1.348886 4.491468 4.045277 0.000000 5 H 1.090477 4.265053 5.094060 2.216563 0.000000 6 H 2.216562 5.095122 4.261677 1.090477 2.760802 7 C 4.170994 1.342291 2.425164 4.399202 4.280833 8 H 4.604470 2.137955 3.392331 4.952861 4.456205 9 C 4.398073 2.425164 1.342291 4.170437 4.723328 10 H 4.950258 3.392336 2.137956 4.603533 5.160189 11 H 5.104612 3.918879 1.101474 4.391007 5.780612 12 H 4.393655 1.101475 3.918877 5.106005 4.426613 13 C 4.393661 2.546202 1.481788 4.152003 5.128449 14 H 5.489187 3.295588 2.121272 5.202665 6.243261 15 H 3.971689 3.293462 2.121958 3.566961 4.874480 16 C 4.152543 1.481785 2.546202 4.391324 4.700761 17 H 3.565420 2.121847 3.291863 3.966216 4.186362 18 H 5.202471 2.121395 3.297206 5.486151 5.721306 19 C 1.497084 3.874555 4.629131 2.303927 2.268125 20 C 2.303929 4.627135 3.874961 1.497086 3.379549 21 O 2.356458 4.275460 4.278045 2.356454 3.383391 22 O 2.508834 4.039208 5.371585 3.505485 2.929312 23 O 3.505490 5.368452 4.039568 2.508835 4.566109 6 7 8 9 10 6 H 0.000000 7 C 4.725308 0.000000 8 H 5.164568 1.099967 0.000000 9 C 4.279922 1.447971 2.185181 0.000000 10 H 4.455077 2.185181 2.462128 1.099967 0.000000 11 H 4.421157 3.438670 4.312158 2.134341 2.496893 12 H 5.783192 2.134343 2.496894 3.438672 4.312168 13 C 4.698326 2.896617 3.995174 2.487364 3.494963 14 H 5.719117 3.687386 4.758763 3.213778 4.133918 15 H 4.185188 3.679626 4.752880 3.206022 4.128399 16 C 5.125693 2.487356 3.494957 2.896607 3.995170 17 H 4.868676 3.204889 4.127423 3.677751 4.750638 18 H 6.240142 3.214902 4.134893 3.689246 4.761004 19 C 3.379546 4.452221 5.080255 4.808046 5.604244 20 C 2.268127 4.808177 5.605446 4.453024 5.081719 21 O 3.383386 4.836276 5.664700 4.837197 5.665685 22 O 4.566105 4.881152 5.452680 5.501547 6.378129 23 O 2.929309 5.501626 6.379664 4.882653 5.455873 11 12 13 14 15 11 H 0.000000 12 H 5.020159 0.000000 13 C 2.190725 3.526827 0.000000 14 H 2.501216 4.193958 1.125023 0.000000 15 H 2.511566 4.196740 1.128218 1.803853 0.000000 16 C 3.526836 2.190729 1.521717 2.168899 2.167130 17 H 4.194941 2.512443 2.167213 2.888381 2.249916 18 H 4.195805 2.500371 2.168838 2.259507 2.886575 19 C 5.319349 4.106775 4.041317 5.021016 3.514586 20 C 4.107777 5.317097 3.584854 4.477362 2.685035 21 O 4.758252 4.754422 3.541400 4.386089 2.695869 22 O 6.172140 3.969536 4.577566 5.453853 4.179681 23 O 3.971271 6.168469 3.761641 4.432977 2.723524 16 17 18 19 20 16 C 0.000000 17 H 1.128238 0.000000 18 H 1.125010 1.803826 0.000000 19 C 3.585434 2.683864 4.476322 0.000000 20 C 4.036557 3.505854 5.014777 2.273596 0.000000 21 O 3.538226 2.688882 4.380767 1.409909 1.409898 22 O 3.764473 2.726765 4.434045 1.216918 3.403570 23 O 4.570722 4.168869 5.445095 3.403578 1.216922 21 22 23 21 O 0.000000 22 O 2.239877 0.000000 23 O 2.239874 4.443808 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): 1.0953219 0.6143997 0.5272451 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 443.5484445621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000261 0.000001 -0.000089 Rot= 1.000000 0.000000 -0.000010 -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) = -0.950371077542E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.51D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=9.19D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.09D-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 0.000390586 0.000013686 -0.000093345 2 6 -0.000114103 -0.000014969 0.000054093 3 6 -0.000112026 0.000015958 0.000052954 4 6 0.000390364 -0.000015421 -0.000093396 5 1 0.000057603 -0.000016703 0.000012684 6 1 0.000057627 0.000016406 0.000012654 7 6 -0.000206425 0.000010709 0.000148438 8 1 -0.000019127 -0.000003115 0.000025184 9 6 -0.000205111 -0.000010606 0.000148149 10 1 -0.000019025 0.000002923 0.000025019 11 1 -0.000008566 0.000001155 0.000004535 12 1 -0.000008871 -0.000001066 0.000004720 13 6 0.000001098 -0.000006174 -0.000032157 14 1 0.000012811 0.000002202 -0.000009130 15 1 -0.000010910 0.000002149 -0.000011083 16 6 -0.000000087 0.000007746 -0.000032040 17 1 -0.000011160 -0.000001780 -0.000011067 18 1 0.000012657 -0.000002174 -0.000009150 19 6 0.000061971 -0.000002590 -0.000053262 20 6 0.000061684 0.000001868 -0.000053362 21 8 -0.000174852 0.000000043 -0.000051040 22 8 -0.000077794 -0.000037792 -0.000019543 23 8 -0.000078344 0.000037543 -0.000019855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390586 RMS 0.000089981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 27 Maximum DWI gradient std dev = 0.046776670 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.18408 # OF POINTS ALONG THE PATH = 61 # 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 1.217595 0.673758 -1.753945 2 6 0 -2.079965 1.411954 0.520331 3 6 0 -2.087473 -1.405527 0.512121 4 6 0 1.214805 -0.675124 -1.754717 5 1 0 0.942338 1.380750 -2.537238 6 1 0 0.936633 -1.380073 -2.538821 7 6 0 -2.766501 0.731725 -0.411169 8 1 0 -3.353696 1.242631 -1.188405 9 6 0 -2.770063 -0.716232 -0.415606 10 1 0 -3.359267 -1.219468 -1.196318 11 1 0 -2.091285 -2.506891 0.526812 12 1 0 -2.078264 2.513215 0.541713 13 6 0 -1.285413 -0.762874 1.579529 14 1 0 -1.663315 -1.132731 2.572546 15 1 0 -0.222760 -1.130416 1.486922 16 6 0 -1.280083 0.758826 1.583002 17 1 0 -0.215115 1.119445 1.489543 18 1 0 -1.653011 1.126698 2.578617 19 6 0 1.682169 1.134387 -0.407373 20 6 0 1.677439 -1.139213 -0.408663 21 8 0 1.952110 -0.003433 0.380243 22 8 0 1.860352 2.218814 0.115261 23 8 0 1.851053 -2.224973 0.112748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.073225 0.000000 3 C 4.514638 2.817504 0.000000 4 C 1.348886 4.515224 4.071497 0.000000 5 H 1.090482 4.299305 5.122665 2.216573 0.000000 6 H 2.216572 5.123835 4.295825 1.090482 2.760829 7 C 4.204691 1.342288 2.425158 4.431156 4.323990 8 H 4.641137 2.137952 3.392322 4.986952 4.504924 9 C 4.429970 2.425158 1.342288 4.204056 4.762413 10 H 4.984267 3.392327 2.137953 4.640070 5.202211 11 H 5.125141 3.918867 1.101468 4.414859 5.805603 12 H 4.417730 1.101470 3.918865 5.126734 4.459424 13 C 4.409196 2.546192 1.481777 4.168452 5.148376 14 H 5.502868 3.295543 2.121244 5.217104 6.262340 15 H 3.979056 3.293501 2.122045 3.575207 4.884391 16 C 4.169034 1.481775 2.546191 4.406932 4.722534 17 H 3.573725 2.121933 3.291894 3.973710 4.197970 18 H 5.216956 2.121368 3.297170 5.499883 5.742156 19 C 1.497085 3.884756 4.637547 2.303930 2.268120 20 C 2.303932 4.635684 3.885014 1.497087 3.379559 21 O 2.356451 4.275579 4.278025 2.356447 3.383386 22 O 2.508837 4.042425 5.373888 3.505485 2.929309 23 O 3.505489 5.370872 4.042646 2.508838 4.566117 6 7 8 9 10 6 H 0.000000 7 C 4.764430 0.000000 8 H 5.206642 1.099963 0.000000 9 C 4.322999 1.447967 2.185174 0.000000 10 H 4.503650 2.185174 2.462118 1.099963 0.000000 11 H 4.453776 3.438657 4.312142 2.134328 2.496881 12 H 5.808355 2.134329 2.496882 3.438658 4.312151 13 C 4.720088 2.896606 3.995160 2.487354 3.494950 14 H 5.739945 3.687244 4.758622 3.213630 4.133777 15 H 4.196799 3.679801 4.753050 3.206230 4.128605 16 C 5.145691 2.487346 3.494944 2.896596 3.995156 17 H 4.878712 3.205091 4.127624 3.677916 4.750796 18 H 6.259259 3.214760 4.134758 3.689115 4.760876 19 C 3.379556 4.466857 5.097221 4.821538 5.619532 20 C 2.268122 4.821723 5.620809 4.467576 5.098553 21 O 3.383380 4.840670 5.671412 4.841527 5.672302 22 O 4.566113 4.888387 5.462488 5.507909 6.386426 23 O 2.929306 5.508027 6.388011 4.889803 5.465540 11 12 13 14 15 11 H 0.000000 12 H 5.020145 0.000000 13 C 2.190716 3.526817 0.000000 14 H 2.501300 4.193970 1.125027 0.000000 15 H 2.511549 4.196708 1.128226 1.803824 0.000000 16 C 3.526825 2.190720 1.521714 2.168883 2.167117 17 H 4.194899 2.512430 2.167201 2.888334 2.249875 18 H 4.195826 2.500449 2.168822 2.259461 2.886517 19 C 5.326403 4.116162 4.043999 5.021155 3.513750 20 C 4.116909 5.324354 3.587900 4.477530 2.684041 21 O 4.757923 4.754315 3.535053 4.376391 2.687916 22 O 6.173905 3.972560 4.574974 5.448608 4.175901 23 O 3.974036 6.170411 3.758537 4.426554 2.717925 16 17 18 19 20 16 C 0.000000 17 H 1.128246 0.000000 18 H 1.125013 1.803796 0.000000 19 C 3.588534 2.682946 4.476564 0.000000 20 C 4.039333 3.505207 5.014986 2.273605 0.000000 21 O 3.531960 2.681094 4.371149 1.409909 1.409897 22 O 3.761404 2.721181 4.427704 1.216913 3.403571 23 O 4.568230 4.165303 5.439916 3.403579 1.216917 21 22 23 21 O 0.000000 22 O 2.239870 0.000000 23 O 2.239867 4.443798 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): 1.0955704 0.6116934 0.5251950 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 443.3135428276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000265 0.000001 -0.000082 Rot= 1.000000 0.000000 -0.000009 -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) = -0.950947609988E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.19D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.06D-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 0.000368306 0.000013847 -0.000080769 2 6 -0.000106642 -0.000014681 0.000050864 3 6 -0.000104608 0.000015682 0.000049780 4 6 0.000368119 -0.000015507 -0.000080852 5 1 0.000054641 -0.000016819 0.000014557 6 1 0.000054674 0.000016540 0.000014530 7 6 -0.000190806 0.000010488 0.000139767 8 1 -0.000017312 -0.000003064 0.000023936 9 6 -0.000189508 -0.000010445 0.000139531 10 1 -0.000017215 0.000002864 0.000023781 11 1 -0.000007982 0.000001138 0.000004271 12 1 -0.000008279 -0.000001045 0.000004447 13 6 -0.000000435 -0.000005999 -0.000029567 14 1 0.000011911 0.000002165 -0.000009038 15 1 -0.000010820 0.000002099 -0.000010133 16 6 -0.000001648 0.000007629 -0.000029438 17 1 -0.000011049 -0.000001723 -0.000010109 18 1 0.000011736 -0.000002116 -0.000009034 19 6 0.000057365 -0.000002357 -0.000051613 20 6 0.000057177 0.000001649 -0.000051759 21 8 -0.000166555 -0.000000005 -0.000057450 22 8 -0.000075340 -0.000038334 -0.000022645 23 8 -0.000075728 0.000037994 -0.000023057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368306 RMS 0.000084612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 31 Maximum DWI gradient std dev = 0.050091690 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.44942 # OF POINTS ALONG THE PATH = 62 # 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 1.237138 0.673716 -1.761374 2 6 0 -2.085698 1.411974 0.523461 3 6 0 -2.093077 -1.405499 0.515208 4 6 0 1.234343 -0.675167 -1.762152 5 1 0 0.971330 1.380707 -2.547931 6 1 0 0.965611 -1.380141 -2.549524 7 6 0 -2.777574 0.731732 -0.404066 8 1 0 -3.369094 1.242622 -1.178022 9 6 0 -2.781070 -0.716220 -0.408528 10 1 0 -3.374551 -1.219467 -1.185981 11 1 0 -2.096533 -2.506861 0.529723 12 1 0 -2.083741 2.513232 0.544702 13 6 0 -1.285238 -0.762830 1.578226 14 1 0 -1.657745 -1.132713 2.573273 15 1 0 -0.223060 -1.130290 1.479955 16 6 0 -1.279978 0.758868 1.581710 17 1 0 -0.215531 1.119533 1.482583 18 1 0 -1.647529 1.126669 2.579353 19 6 0 1.685683 1.134372 -0.409388 20 6 0 1.680943 -1.139237 -0.410687 21 8 0 1.946350 -0.003440 0.381357 22 8 0 1.857531 2.218797 0.115354 23 8 0 1.848214 -2.224979 0.112821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.099602 0.000000 3 C 4.538314 2.817495 0.000000 4 C 1.348886 4.539036 4.097740 0.000000 5 H 1.090487 4.333571 5.151345 2.216583 0.000000 6 H 2.216582 5.152634 4.329989 1.090486 2.760854 7 C 4.238345 1.342285 2.425151 4.463097 4.367104 8 H 4.677748 2.137950 3.392314 5.021030 4.553569 9 C 4.461851 2.425151 1.342285 4.237631 4.801525 10 H 5.018257 3.392318 2.137950 4.676552 5.244282 11 H 5.145732 3.918855 1.101463 4.438753 5.830687 12 H 4.441852 1.101464 3.918853 5.147538 4.492266 13 C 4.424814 2.546181 1.481767 4.184985 5.168367 14 H 5.516585 3.295498 2.121216 5.231580 6.281405 15 H 3.986582 3.293541 2.122131 3.583632 4.894439 16 C 4.185611 1.481764 2.546181 4.422632 4.744365 17 H 3.582215 2.122018 3.291927 3.981380 4.209738 18 H 5.231480 2.121340 3.297132 5.513661 5.762985 19 C 1.497085 3.894943 4.645950 2.303933 2.268116 20 C 2.303935 4.644232 3.895049 1.497087 3.379568 21 O 2.356443 4.275629 4.277927 2.356439 3.383380 22 O 2.508840 4.045562 5.376124 3.505485 2.929307 23 O 3.505489 5.373240 4.045644 2.508840 4.566125 6 7 8 9 10 6 H 0.000000 7 C 4.803586 0.000000 8 H 5.248769 1.099960 0.000000 9 C 4.366036 1.447964 2.185167 0.000000 10 H 4.552151 2.185167 2.462108 1.099960 0.000000 11 H 4.486423 3.438643 4.312125 2.134315 2.496869 12 H 5.833622 2.134316 2.496870 3.438645 4.312134 13 C 4.741911 2.896596 3.995146 2.487343 3.494937 14 H 5.760753 3.687102 4.758481 3.213481 4.133636 15 H 4.208571 3.679974 4.753218 3.206437 4.128810 16 C 5.165765 2.487336 3.494931 2.896586 3.995142 17 H 4.888902 3.205292 4.127824 3.678081 4.750955 18 H 6.278374 3.214617 4.134621 3.688982 4.760746 19 C 3.379566 4.481385 5.114028 4.834932 5.634681 20 C 2.268118 4.835178 5.636038 4.482020 5.115226 21 O 3.383374 4.844876 5.677876 4.845665 5.678668 22 O 4.566121 4.895443 5.472052 5.514109 6.394516 23 O 2.929304 5.514275 6.396157 4.896777 5.474963 11 12 13 14 15 11 H 0.000000 12 H 5.020131 0.000000 13 C 2.190708 3.526806 0.000000 14 H 2.501382 4.193982 1.125030 0.000000 15 H 2.511531 4.196676 1.128232 1.803794 0.000000 16 C 3.526815 2.190711 1.521711 2.168867 2.167106 17 H 4.194859 2.512414 2.167190 2.888287 2.249838 18 H 4.195846 2.500528 2.168805 2.259413 2.886461 19 C 5.333448 4.125543 4.046771 5.021399 3.513063 20 C 4.126026 5.331618 3.591057 4.477823 2.683250 21 O 4.757524 4.754152 3.528786 4.366836 2.680121 22 O 6.175611 3.975508 4.572428 5.443451 4.172216 23 O 3.976719 6.172312 3.755504 4.420251 2.712484 16 17 18 19 20 16 C 0.000000 17 H 1.128252 0.000000 18 H 1.125017 1.803766 0.000000 19 C 3.591743 2.682236 4.476934 0.000000 20 C 4.042214 3.504730 5.015316 2.273614 0.000000 21 O 3.525784 2.673481 4.361686 1.409909 1.409897 22 O 3.758398 2.715748 4.421480 1.216908 3.403572 23 O 4.565803 4.161857 5.434845 3.403580 1.216912 21 22 23 21 O 0.000000 22 O 2.239863 0.000000 23 O 2.239860 4.443787 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): 1.0958737 0.6090044 0.5231436 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 443.0809688962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000267 0.000001 -0.000074 Rot= 1.000000 0.000000 -0.000007 -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) = -0.951487477338E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.46D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.31D-08 Max=9.19D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.03D-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 0.000347395 0.000013997 -0.000069209 2 6 -0.000099873 -0.000014288 0.000048023 3 6 -0.000097884 0.000015300 0.000046994 4 6 0.000347244 -0.000015583 -0.000069326 5 1 0.000051825 -0.000016924 0.000016288 6 1 0.000051870 0.000016666 0.000016268 7 6 -0.000176332 0.000010194 0.000131442 8 1 -0.000015658 -0.000002990 0.000022676 9 6 -0.000175048 -0.000010206 0.000131249 10 1 -0.000015566 0.000002785 0.000022529 11 1 -0.000007459 0.000001111 0.000004039 12 1 -0.000007749 -0.000001018 0.000004206 13 6 -0.000002241 -0.000005785 -0.000026762 14 1 0.000010989 0.000002114 -0.000008848 15 1 -0.000010682 0.000002037 -0.000009209 16 6 -0.000003451 0.000007474 -0.000026645 17 1 -0.000010897 -0.000001661 -0.000009183 18 1 0.000010807 -0.000002045 -0.000008829 19 6 0.000053292 -0.000002162 -0.000050164 20 6 0.000053174 0.000001468 -0.000050355 21 8 -0.000158390 -0.000000058 -0.000063424 22 8 -0.000072580 -0.000038821 -0.000025625 23 8 -0.000072787 0.000038394 -0.000026133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347395 RMS 0.000079625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 37 Maximum DWI gradient std dev = 0.053547418 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.71476 # OF POINTS ALONG THE PATH = 63 # 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 1.256788 0.673672 -1.768670 2 6 0 -2.091425 1.411996 0.526627 3 6 0 -2.098669 -1.405468 0.518333 4 6 0 1.253988 -0.675210 -1.769455 5 1 0 1.000493 1.380663 -2.558385 6 1 0 0.994766 -1.380209 -2.559994 7 6 0 -2.788531 0.731740 -0.396960 8 1 0 -3.384290 1.242610 -1.167665 9 6 0 -2.791957 -0.716210 -0.401446 10 1 0 -3.389629 -1.219469 -1.175669 11 1 0 -2.101772 -2.506829 0.532670 12 1 0 -2.089221 2.513251 0.547727 13 6 0 -1.285171 -0.762782 1.577000 14 1 0 -1.652359 -1.132690 2.574016 15 1 0 -0.223487 -1.130160 1.473159 16 6 0 -1.279982 0.758914 1.580495 17 1 0 -0.216081 1.119631 1.475794 18 1 0 -1.642236 1.126644 2.580104 19 6 0 1.689188 1.134355 -0.411443 20 6 0 1.684441 -1.139264 -0.412756 21 8 0 1.940534 -0.003450 0.382324 22 8 0 1.854643 2.218779 0.115342 23 8 0 1.845313 -2.224986 0.112782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.126021 0.000000 3 C 4.562051 2.817486 0.000000 4 C 1.348886 4.562917 4.124023 0.000000 5 H 1.090491 4.367865 5.180109 2.216593 0.000000 6 H 2.216591 5.181526 4.364181 1.090491 2.760878 7 C 4.271951 1.342282 2.425145 4.495020 4.410166 8 H 4.714287 2.137947 3.392305 5.055078 4.602117 9 C 4.493708 2.425145 1.342282 4.271159 4.840655 10 H 5.052211 3.392309 2.137947 4.712959 5.286375 11 H 5.166399 3.918843 1.101458 4.462705 5.855874 12 H 4.466040 1.101459 3.918841 5.168429 4.525154 13 C 4.440548 2.546171 1.481756 4.201638 5.188451 14 H 5.530372 3.295453 2.121187 5.246131 6.300485 15 H 3.994307 3.293581 2.122215 3.592278 4.904662 16 C 4.202306 1.481753 2.546171 4.438455 4.766285 17 H 3.590929 2.122100 3.291959 3.989261 4.221705 18 H 5.246081 2.121312 3.297094 5.527518 5.783823 19 C 1.497085 3.905137 4.654358 2.303936 2.268111 20 C 2.303938 4.652799 3.905089 1.497087 3.379577 21 O 2.356434 4.275630 4.277770 2.356430 3.383373 22 O 2.508842 4.048643 5.378313 3.505484 2.929305 23 O 3.505488 5.375576 4.048590 2.508842 4.566132 6 7 8 9 10 6 H 0.000000 7 C 4.842765 0.000000 8 H 5.290925 1.099956 0.000000 9 C 4.409024 1.447961 2.185160 0.000000 10 H 4.600556 2.185160 2.462098 1.099956 0.000000 11 H 4.519114 3.438630 4.312109 2.134302 2.496857 12 H 5.859004 2.134303 2.496858 3.438631 4.312117 13 C 4.763827 2.896585 3.995133 2.487333 3.494925 14 H 5.781574 3.686962 4.758341 3.213334 4.133495 15 H 4.220544 3.680145 4.753385 3.206640 4.129010 16 C 5.185940 2.487325 3.494919 2.896576 3.995129 17 H 4.899279 3.205490 4.128020 3.678244 4.751111 18 H 6.297515 3.214476 4.134486 3.688850 4.760616 19 C 3.379575 4.495807 5.130670 4.848232 5.649683 20 C 2.268114 4.848545 5.651128 4.496359 5.131731 21 O 3.383368 4.848902 5.684091 4.849619 5.684777 22 O 4.566128 4.902326 5.481371 5.520156 6.402394 23 O 2.929302 5.520378 6.404102 4.903582 5.484141 11 12 13 14 15 11 H 0.000000 12 H 5.020118 0.000000 13 C 2.190699 3.526796 0.000000 14 H 2.501464 4.193994 1.125034 0.000000 15 H 2.511511 4.196645 1.128238 1.803765 0.000000 16 C 3.526804 2.190702 1.521708 2.168851 2.167096 17 H 4.194820 2.512397 2.167180 2.888241 2.249805 18 H 4.195865 2.500606 2.168789 2.259365 2.886406 19 C 5.340500 4.134941 4.049672 5.021793 3.512560 20 C 4.135151 5.338906 3.594365 4.478291 2.682713 21 O 4.757073 4.753953 3.522642 4.357475 2.672525 22 O 6.177276 3.978408 4.569964 5.438427 4.168655 23 O 3.979349 6.174190 3.752586 4.414125 2.707250 16 17 18 19 20 16 C 0.000000 17 H 1.128257 0.000000 18 H 1.125021 1.803737 0.000000 19 C 3.595100 2.681778 4.477477 0.000000 20 C 4.045236 3.504456 5.015808 2.273624 0.000000 21 O 3.519736 2.666079 4.352424 1.409908 1.409897 22 O 3.755497 2.710508 4.415424 1.216903 3.403572 23 O 4.563476 4.158559 5.429927 3.403580 1.216907 21 22 23 21 O 0.000000 22 O 2.239856 0.000000 23 O 2.239853 4.443775 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): 1.0962299 0.6063271 0.5210876 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 442.8499823541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000269 0.000002 -0.000065 Rot= 1.000000 0.000000 -0.000005 -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) = -0.951993142497E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.43D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.31D-08 Max=9.19D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=2.00D-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 0.000327739 0.000014135 -0.000058563 2 6 -0.000093680 -0.000013819 0.000045488 3 6 -0.000091741 0.000014836 0.000044506 4 6 0.000327621 -0.000015647 -0.000058711 5 1 0.000049145 -0.000017019 0.000017888 6 1 0.000049202 0.000016783 0.000017875 7 6 -0.000162959 0.000009847 0.000123484 8 1 -0.000014157 -0.000002902 0.000021426 9 6 -0.000161685 -0.000009903 0.000123329 10 1 -0.000014069 0.000002690 0.000021282 11 1 -0.000006987 0.000001079 0.000003831 12 1 -0.000007270 -0.000000984 0.000003991 13 6 -0.000004128 -0.000005545 -0.000023900 14 1 0.000010079 0.000002054 -0.000008587 15 1 -0.000010498 0.000001967 -0.000008327 16 6 -0.000005306 0.000007291 -0.000023813 17 1 -0.000010708 -0.000001598 -0.000008306 18 1 0.000009901 -0.000001966 -0.000008566 19 6 0.000049635 -0.000001995 -0.000048848 20 6 0.000049578 0.000001322 -0.000049085 21 8 -0.000150435 -0.000000108 -0.000068945 22 8 -0.000069627 -0.000039262 -0.000028428 23 8 -0.000069651 0.000038742 -0.000029022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327739 RMS 0.000074995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 41 Maximum DWI gradient std dev = 0.057157393 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.98009 # OF POINTS ALONG THE PATH = 64 # 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 1.276544 0.673629 -1.775833 2 6 0 -2.097155 1.412020 0.529836 3 6 0 -2.104257 -1.405436 0.521500 4 6 0 1.273741 -0.675254 -1.776627 5 1 0 1.029825 1.380618 -2.568598 6 1 0 1.024094 -1.380276 -2.570227 7 6 0 -2.799370 0.731746 -0.389857 8 1 0 -3.399275 1.242596 -1.157347 9 6 0 -2.802723 -0.716201 -0.394367 10 1 0 -3.404489 -1.219475 -1.165397 11 1 0 -2.107010 -2.506795 0.535660 12 1 0 -2.094712 2.513271 0.550792 13 6 0 -1.285226 -0.762728 1.575865 14 1 0 -1.647183 -1.132661 2.574788 15 1 0 -0.224058 -1.130025 1.466558 16 6 0 -1.280112 0.758965 1.579370 17 1 0 -0.216777 1.119736 1.469194 18 1 0 -1.637153 1.126627 2.580882 19 6 0 1.692690 1.134336 -0.413543 20 6 0 1.687941 -1.139292 -0.414872 21 8 0 1.934670 -0.003462 0.383138 22 8 0 1.851697 2.218757 0.115218 23 8 0 1.842363 -2.224995 0.112625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.152490 0.000000 3 C 4.585855 2.817477 0.000000 4 C 1.348886 4.586876 4.150353 0.000000 5 H 1.090496 4.402191 5.208962 2.216602 0.000000 6 H 2.216601 5.210518 4.398407 1.090495 2.760901 7 C 4.305506 1.342279 2.425139 4.526922 4.453166 8 H 4.750740 2.137944 3.392296 5.089081 4.650550 9 C 4.525537 2.425139 1.342279 4.304635 4.879791 10 H 5.086113 3.392300 2.137945 4.749276 5.328471 11 H 5.187150 3.918831 1.101453 4.486724 5.881168 12 H 4.490304 1.101454 3.918829 5.189418 4.558095 13 C 4.456418 2.546161 1.481746 4.218432 5.208644 14 H 5.544255 3.295406 2.121158 5.260783 6.319602 15 H 4.002258 3.293620 2.122295 3.601176 4.915082 16 C 4.219142 1.481743 2.546161 4.454422 4.788309 17 H 3.599892 2.122179 3.291990 3.997373 4.233893 18 H 5.260780 2.121283 3.297057 5.541477 5.804691 19 C 1.497085 3.915355 4.662784 2.303939 2.268107 20 C 2.303940 4.661396 3.915149 1.497087 3.379585 21 O 2.356425 4.275596 4.277571 2.356421 3.383366 22 O 2.508844 4.051687 5.380467 3.505483 2.929304 23 O 3.505487 5.377894 4.051502 2.508844 4.566138 6 7 8 9 10 6 H 0.000000 7 C 4.881959 0.000000 8 H 5.333093 1.099952 0.000000 9 C 4.451953 1.447958 2.185154 0.000000 10 H 4.648844 2.185153 2.462089 1.099952 0.000000 11 H 4.551855 3.438617 4.312093 2.134289 2.496846 12 H 5.884507 2.134290 2.496846 3.438618 4.312101 13 C 4.785854 2.896575 3.995119 2.487323 3.494912 14 H 5.802431 3.686823 4.758203 3.213190 4.133357 15 H 4.232746 3.680312 4.753547 3.206837 4.129205 16 C 5.206234 2.487316 3.494906 2.896566 3.995115 17 H 4.909862 3.205681 4.128209 3.678401 4.751261 18 H 6.316701 3.214338 4.134354 3.688722 4.760491 19 C 3.379583 4.510127 5.147143 4.861439 5.664534 20 C 2.268109 4.861827 5.666076 4.510597 5.148064 21 O 3.383361 4.852750 5.690055 4.853391 5.690630 22 O 4.566135 4.909046 5.490449 5.526055 6.410063 23 O 2.929301 5.526345 6.411847 4.910226 5.493074 11 12 13 14 15 11 H 0.000000 12 H 5.020104 0.000000 13 C 2.190691 3.526785 0.000000 14 H 2.501545 4.194003 1.125038 0.000000 15 H 2.511489 4.196616 1.128243 1.803737 0.000000 16 C 3.526794 2.190693 1.521705 2.168835 2.167086 17 H 4.194781 2.512378 2.167171 2.888198 2.249774 18 H 4.195885 2.500682 2.168772 2.259318 2.886353 19 C 5.347573 4.144372 4.052725 5.022365 3.512269 20 C 4.144301 5.346231 3.597854 4.478969 2.682462 21 O 4.756587 4.753733 3.516648 4.348344 2.665155 22 O 6.178914 3.981283 4.567607 5.433567 4.165240 23 O 3.981949 6.176060 3.749815 4.408217 2.702256 16 17 18 19 20 16 C 0.000000 17 H 1.128262 0.000000 18 H 1.125024 1.803709 0.000000 19 C 3.598633 2.681600 4.478225 0.000000 20 C 4.048422 3.504406 5.016491 2.273633 0.000000 21 O 3.513843 2.658913 4.343397 1.409907 1.409896 22 O 3.752728 2.705492 4.409572 1.216898 3.403572 23 O 4.561273 4.155426 5.425191 3.403580 1.216902 21 22 23 21 O 0.000000 22 O 2.239849 0.000000 23 O 2.239846 4.443763 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): 1.0966379 0.6036579 0.5190247 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 442.6200623224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000269 0.000002 -0.000055 Rot= 1.000000 0.000000 -0.000003 -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) = -0.952466909748E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.30D-08 Max=9.19D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.96D-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 0.000309231 0.000014263 -0.000048732 2 6 -0.000087968 -0.000013302 0.000043183 3 6 -0.000086082 0.000014321 0.000042242 4 6 0.000309144 -0.000015699 -0.000048911 5 1 0.000046593 -0.000017104 0.000019367 6 1 0.000046660 0.000016890 0.000019364 7 6 -0.000150633 0.000009467 0.000115924 8 1 -0.000012798 -0.000002804 0.000020207 9 6 -0.000149365 -0.000009561 0.000115798 10 1 -0.000012715 0.000002587 0.000020062 11 1 -0.000006555 0.000001043 0.000003641 12 1 -0.000006831 -0.000000947 0.000003795 13 6 -0.000005936 -0.000005290 -0.000021113 14 1 0.000009204 0.000001988 -0.000008284 15 1 -0.000010277 0.000001892 -0.000007501 16 6 -0.000007067 0.000007092 -0.000021067 17 1 -0.000010491 -0.000001536 -0.000007488 18 1 0.000009041 -0.000001884 -0.000008271 19 6 0.000046308 -0.000001860 -0.000047630 20 6 0.000046315 0.000001213 -0.000047907 21 8 -0.000142758 -0.000000156 -0.000073993 22 8 -0.000066582 -0.000039653 -0.000031007 23 8 -0.000066437 0.000039041 -0.000031676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309231 RMS 0.000070699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.060943363 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.24543 # OF POINTS ALONG THE PATH = 65 # 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 1.296403 0.673584 -1.782860 2 6 0 -2.102893 1.412046 0.533088 3 6 0 -2.109846 -1.405402 0.524712 4 6 0 1.293601 -0.675299 -1.783666 5 1 0 1.059321 1.380573 -2.578567 6 1 0 1.053589 -1.380343 -2.580219 7 6 0 -2.810091 0.731752 -0.382760 8 1 0 -3.414046 1.242578 -1.147077 9 6 0 -2.813366 -0.716192 -0.387294 10 1 0 -3.419126 -1.219483 -1.155174 11 1 0 -2.112255 -2.506758 0.538695 12 1 0 -2.100222 2.513294 0.553902 13 6 0 -1.285413 -0.762670 1.574830 14 1 0 -1.642232 -1.132625 2.575595 15 1 0 -0.224778 -1.129885 1.460163 16 6 0 -1.280375 0.759021 1.578342 17 1 0 -0.217625 1.119847 1.462792 18 1 0 -1.632291 1.126617 2.581695 19 6 0 1.696193 1.134315 -0.415688 20 6 0 1.691444 -1.139321 -0.417038 21 8 0 1.928761 -0.003476 0.383797 22 8 0 1.848702 2.218733 0.114978 23 8 0 1.839370 -2.225006 0.112344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.179013 0.000000 3 C 4.609730 2.817469 0.000000 4 C 1.348886 4.610914 4.176735 0.000000 5 H 1.090500 4.436550 5.237902 2.216611 0.000000 6 H 2.216610 5.239608 4.432668 1.090500 2.760922 7 C 4.339004 1.342276 2.425134 4.558795 4.496096 8 H 4.787097 2.137942 3.392287 5.123030 4.698852 9 C 4.557333 2.425133 1.342276 4.338053 4.918923 10 H 5.119952 3.392291 2.137942 4.785492 5.370552 11 H 5.207989 3.918819 1.101448 4.510816 5.906569 12 H 4.514649 1.101449 3.918817 5.210508 4.591093 13 C 4.472436 2.546151 1.481736 4.235380 5.228955 14 H 5.558246 3.295359 2.121130 5.275549 6.338764 15 H 4.010448 3.293660 2.122371 3.610340 4.925713 16 C 4.236126 1.481733 2.546151 4.470540 4.810446 17 H 3.609112 2.122255 3.292017 4.005726 4.246310 18 H 5.275587 2.121256 3.297022 5.555548 5.825595 19 C 1.497085 3.925604 4.671236 2.303941 2.268103 20 C 2.303943 4.670033 3.925239 1.497086 3.379593 21 O 2.356415 4.275538 4.277336 2.356411 3.383359 22 O 2.508846 4.054709 5.382596 3.505483 2.929303 23 O 3.505486 5.380205 4.054394 2.508846 4.566145 6 7 8 9 10 6 H 0.000000 7 C 4.921157 0.000000 8 H 5.375255 1.099948 0.000000 9 C 4.494814 1.447955 2.185147 0.000000 10 H 4.697000 2.185146 2.462080 1.099949 0.000000 11 H 4.584649 3.438604 4.312077 2.134277 2.496834 12 H 5.910131 2.134278 2.496835 3.438605 4.312085 13 C 4.808002 2.896566 3.995106 2.487314 3.494900 14 H 5.823335 3.686687 4.758067 3.213049 4.133223 15 H 4.245190 3.680475 4.753705 3.207028 4.129392 16 C 5.226653 2.487306 3.494894 2.896556 3.995102 17 H 4.920658 3.205863 4.128388 3.678550 4.751402 18 H 6.335941 3.214206 4.134228 3.688601 4.760373 19 C 3.379592 4.524349 5.163447 4.874557 5.679234 20 C 2.268105 4.875029 5.680883 4.524736 5.164223 21 O 3.383354 4.856428 5.695772 4.856987 5.696228 22 O 4.566141 4.915608 5.499289 5.531812 6.417525 23 O 2.929301 5.532181 6.419397 4.916718 5.501769 11 12 13 14 15 11 H 0.000000 12 H 5.020090 0.000000 13 C 2.190682 3.526775 0.000000 14 H 2.501625 4.194011 1.125041 0.000000 15 H 2.511464 4.196589 1.128248 1.803710 0.000000 16 C 3.526784 2.190685 1.521703 2.168820 2.167076 17 H 4.194740 2.512360 2.167162 2.888159 2.249745 18 H 4.195906 2.500755 2.168756 2.259272 2.886300 19 C 5.354674 4.153848 4.055945 5.023134 3.512200 20 C 4.153485 5.353603 3.601540 4.479877 2.682514 21 O 4.756073 4.753502 3.510819 4.339464 2.658024 22 O 6.180533 3.984147 4.565371 5.428891 4.161981 23 O 3.984533 6.177933 3.747208 4.402551 2.697520 16 17 18 19 20 16 C 0.000000 17 H 1.128267 0.000000 18 H 1.125028 1.803682 0.000000 19 C 3.602355 2.681715 4.479193 0.000000 20 C 4.051785 3.504589 5.017379 2.273642 0.000000 21 O 3.508119 2.651991 4.334623 1.409906 1.409894 22 O 3.750109 2.700715 4.403944 1.216893 3.403572 23 O 4.559208 4.152467 5.420655 3.403580 1.216897 21 22 23 21 O 0.000000 22 O 2.239841 0.000000 23 O 2.239838 4.443750 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): 1.0970978 0.6009946 0.5169538 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 442.3908996331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000269 0.000002 -0.000045 Rot= 1.000000 0.000000 -0.000001 -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) = -0.952910932532E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.29D-08 Max=9.18D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291778 0.000014381 -0.000039635 2 6 -0.000082661 -0.000012769 0.000041046 3 6 -0.000080831 0.000013782 0.000040138 4 6 0.000291725 -0.000015743 -0.000039844 5 1 0.000044159 -0.000017180 0.000020738 6 1 0.000044238 0.000016990 0.000020744 7 6 -0.000139294 0.000009072 0.000108786 8 1 -0.000011569 -0.000002702 0.000019037 9 6 -0.000138030 -0.000009196 0.000108677 10 1 -0.000011492 0.000002478 0.000018889 11 1 -0.000006156 0.000001005 0.000003464 12 1 -0.000006426 -0.000000908 0.000003613 13 6 -0.000007563 -0.000005036 -0.000018501 14 1 0.000008386 0.000001920 -0.000007961 15 1 -0.000010029 0.000001816 -0.000006740 16 6 -0.000008631 0.000006888 -0.000018506 17 1 -0.000010254 -0.000001478 -0.000006737 18 1 0.000008243 -0.000001802 -0.000007966 19 6 0.000043255 -0.000001750 -0.000046468 20 6 0.000043316 0.000001135 -0.000046781 21 8 -0.000135402 -0.000000202 -0.000078586 22 8 -0.000063533 -0.000039999 -0.000033340 23 8 -0.000063233 0.000039300 -0.000034066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291778 RMS 0.000066715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.064929042 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.51077 # OF POINTS ALONG THE PATH = 66 # 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 1.316362 0.673540 -1.789748 2 6 0 -2.108641 1.412073 0.536385 3 6 0 -2.115438 -1.405366 0.527969 4 6 0 1.313562 -0.675344 -1.790569 5 1 0 1.088971 1.380528 -2.588285 6 1 0 1.083245 -1.380409 -2.589966 7 6 0 -2.820695 0.731757 -0.375671 8 1 0 -3.428604 1.242557 -1.136860 9 6 0 -2.823888 -0.716184 -0.380230 10 1 0 -3.433542 -1.219494 -1.145004 11 1 0 -2.117508 -2.506720 0.541777 12 1 0 -2.105755 2.513319 0.557060 13 6 0 -1.285734 -0.762606 1.573897 14 1 0 -1.637508 -1.132582 2.576443 15 1 0 -0.225647 -1.129741 1.453978 16 6 0 -1.280772 0.759082 1.577413 17 1 0 -0.218623 1.119962 1.456588 18 1 0 -1.627649 1.126615 2.582546 19 6 0 1.699697 1.134292 -0.417880 20 6 0 1.694953 -1.139353 -0.419255 21 8 0 1.922811 -0.003493 0.384300 22 8 0 1.845662 2.218707 0.114620 23 8 0 1.836341 -2.225019 0.111937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.205588 0.000000 3 C 4.633672 2.817460 0.000000 4 C 1.348887 4.635029 4.203165 0.000000 5 H 1.090504 4.470937 5.266924 2.216619 0.000000 6 H 2.216618 5.268791 4.466958 1.090504 2.760943 7 C 4.372442 1.342274 2.425128 4.590637 4.538949 8 H 4.823354 2.137940 3.392279 5.156920 4.747015 9 C 4.589090 2.425127 1.342274 4.371410 4.958042 10 H 5.153723 3.392283 2.137940 4.821603 5.412606 11 H 5.228913 3.918807 1.101443 4.534978 5.932074 12 H 4.539073 1.101444 3.918805 5.231698 4.624142 13 C 4.488600 2.546141 1.481726 4.252480 5.249382 14 H 5.572347 3.295311 2.121102 5.290432 6.357973 15 H 4.018878 3.293700 2.122444 3.619769 4.936554 16 C 4.253258 1.481723 2.546141 4.486809 4.832693 17 H 3.618587 2.122326 3.292040 4.014317 4.258955 18 H 5.290504 2.121229 3.296991 5.569731 5.846536 19 C 1.497084 3.935888 4.679717 2.303944 2.268099 20 C 2.303945 4.678712 3.935362 1.497086 3.379601 21 O 2.356404 4.275460 4.277072 2.356401 3.383351 22 O 2.508848 4.057715 5.384707 3.505482 2.929304 23 O 3.505486 5.382516 4.057274 2.508848 4.566150 6 7 8 9 10 6 H 0.000000 7 C 4.960352 0.000000 8 H 5.417402 1.099945 0.000000 9 C 4.537600 1.447952 2.185141 0.000000 10 H 4.745015 2.185140 2.462070 1.099945 0.000000 11 H 4.617490 3.438592 4.312061 2.134265 2.496823 12 H 5.935874 2.134266 2.496823 3.438593 4.312069 13 C 4.830269 2.896557 3.995093 2.487305 3.494889 14 H 5.844287 3.686552 4.757933 3.212911 4.133094 15 H 4.257877 3.680634 4.753859 3.207211 4.129571 16 C 5.247194 2.487297 3.494883 2.896547 3.995090 17 H 4.931665 3.206035 4.128556 3.678688 4.751531 18 H 6.355233 3.214081 4.134109 3.688487 4.760264 19 C 3.379600 4.538475 5.179587 4.887587 5.693783 20 C 2.268101 4.888152 5.695550 4.538780 5.180212 21 O 3.383346 4.859938 5.701246 4.860411 5.701575 22 O 4.566147 4.922021 5.507899 5.537433 6.424786 23 O 2.929301 5.537894 6.426758 4.923063 5.510231 11 12 13 14 15 11 H 0.000000 12 H 5.020076 0.000000 13 C 2.190674 3.526766 0.000000 14 H 2.501703 4.194015 1.125044 0.000000 15 H 2.511438 4.196565 1.128252 1.803686 0.000000 16 C 3.526774 2.190677 1.521701 2.168805 2.167067 17 H 4.194696 2.512342 2.167153 2.888125 2.249716 18 H 4.195929 2.500825 2.168740 2.259227 2.886246 19 C 5.361807 4.163374 4.059335 5.024104 3.512357 20 C 4.162708 5.361024 3.605425 4.481020 2.682872 21 O 4.755536 4.753265 3.505161 4.330843 2.651136 22 O 6.182139 3.987009 4.563262 5.424406 4.158883 23 O 3.987110 6.179814 3.744774 4.397139 2.693047 16 17 18 19 20 16 C 0.000000 17 H 1.128271 0.000000 18 H 1.125031 1.803657 0.000000 19 C 3.606268 2.682123 4.480384 0.000000 20 C 4.055327 3.505005 5.018475 2.273651 0.000000 21 O 3.502568 2.645315 4.326106 1.409904 1.409893 22 O 3.747647 2.696180 4.398546 1.216888 3.403572 23 O 4.557288 4.149682 5.416325 3.403579 1.216892 21 22 23 21 O 0.000000 22 O 2.239833 0.000000 23 O 2.239830 4.443736 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): 1.0976101 0.5983365 0.5148745 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 442.1623690404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000269 0.000002 -0.000035 Rot= 1.000000 0.000000 0.000000 -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) = -0.953327219259E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.28D-08 Max=9.16D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.71D-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 0.000275306 0.000014491 -0.000031201 2 6 -0.000077706 -0.000012242 0.000039035 3 6 -0.000075932 0.000013247 0.000038147 4 6 0.000275281 -0.000015781 -0.000031436 5 1 0.000041839 -0.000017249 0.000022008 6 1 0.000041926 0.000017082 0.000022025 7 6 -0.000128871 0.000008683 0.000102079 8 1 -0.000010456 -0.000002601 0.000017931 9 6 -0.000127611 -0.000008832 0.000101985 10 1 -0.000010385 0.000002371 0.000017775 11 1 -0.000005784 0.000000966 0.000003297 12 1 -0.000006049 -0.000000870 0.000003443 13 6 -0.000008941 -0.000004790 -0.000016132 14 1 0.000007636 0.000001852 -0.000007640 15 1 -0.000009765 0.000001741 -0.000006048 16 6 -0.000009944 0.000006686 -0.000016188 17 1 -0.000010008 -0.000001424 -0.000006056 18 1 0.000007516 -0.000001724 -0.000007671 19 6 0.000040431 -0.000001659 -0.000045350 20 6 0.000040543 0.000001079 -0.000045692 21 8 -0.000128387 -0.000000244 -0.000082723 22 8 -0.000060537 -0.000040309 -0.000035410 23 8 -0.000060103 0.000039528 -0.000036176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275306 RMS 0.000063023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.069135924 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.77610 # OF POINTS ALONG THE PATH = 67 # 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 1.336416 0.673495 -1.796494 2 6 0 -2.114399 1.412102 0.539726 3 6 0 -2.121033 -1.405328 0.531270 4 6 0 1.333621 -0.675390 -1.797331 5 1 0 1.118770 1.380482 -2.597748 6 1 0 1.113053 -1.380474 -2.599462 7 6 0 -2.831186 0.731761 -0.368593 8 1 0 -3.442956 1.242534 -1.126695 9 6 0 -2.834293 -0.716177 -0.373177 10 1 0 -3.447742 -1.219509 -1.134892 11 1 0 -2.122771 -2.506680 0.544904 12 1 0 -2.111311 2.513345 0.560264 13 6 0 -1.286185 -0.762538 1.573064 14 1 0 -1.633004 -1.132532 2.577331 15 1 0 -0.226661 -1.129593 1.447998 16 6 0 -1.281298 0.759148 1.576581 17 1 0 -0.219765 1.120083 1.450574 18 1 0 -1.623218 1.126623 2.583435 19 6 0 1.703202 1.134268 -0.420117 20 6 0 1.698467 -1.139386 -0.421519 21 8 0 1.916820 -0.003512 0.384648 22 8 0 1.842580 2.218677 0.114143 23 8 0 1.833278 -2.225034 0.111406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.232209 0.000000 3 C 4.657676 2.817451 0.000000 4 C 1.348888 4.659216 4.229637 0.000000 5 H 1.090508 4.505344 5.296019 2.216628 0.000000 6 H 2.216627 5.298059 4.501268 1.090508 2.760962 7 C 4.405815 1.342271 2.425123 4.622444 4.581717 8 H 4.859510 2.137938 3.392271 5.190749 4.795036 9 C 4.620805 2.425122 1.342271 4.404700 4.997140 10 H 5.187422 3.392274 2.137938 4.857605 5.454625 11 H 5.249917 3.918795 1.101438 4.559203 5.957674 12 H 4.563571 1.101439 3.918792 5.252984 4.657236 13 C 4.504903 2.546132 1.481717 4.269724 5.269916 14 H 5.586550 3.295260 2.121074 5.305423 6.377221 15 H 4.027539 3.293741 2.122514 3.629455 4.947598 16 C 4.270527 1.481713 2.546132 4.503219 4.855039 17 H 3.628305 2.122394 3.292057 4.023135 4.271814 18 H 5.305520 2.121203 3.296964 5.584018 5.867504 19 C 1.497083 3.946209 4.688225 2.303946 2.268096 20 C 2.303947 4.687433 3.945518 1.497085 3.379609 21 O 2.356393 4.275364 4.276779 2.356390 3.383343 22 O 2.508850 4.060710 5.386802 3.505481 2.929305 23 O 3.505484 5.384827 4.060145 2.508850 4.566156 6 7 8 9 10 6 H 0.000000 7 C 4.999534 0.000000 8 H 5.459527 1.099941 0.000000 9 C 4.580303 1.447949 2.185134 0.000000 10 H 4.792883 2.185133 2.462061 1.099941 0.000000 11 H 4.650369 3.438580 4.312046 2.134253 2.496812 12 H 5.961730 2.134254 2.496812 3.438580 4.312053 13 C 4.852645 2.896548 3.995081 2.487296 3.494878 14 H 5.865279 3.686421 4.757802 3.212778 4.132969 15 H 4.270798 3.680787 4.754008 3.207388 4.129742 16 C 5.267849 2.487289 3.494872 2.896539 3.995078 17 H 4.942872 3.206195 4.128713 3.678815 4.751648 18 H 6.374569 3.213965 4.133999 3.688383 4.760165 19 C 3.379607 4.552510 5.195567 4.900532 5.708186 20 C 2.268098 4.901199 5.710083 4.552730 5.196036 21 O 3.383338 4.863287 5.706486 4.863668 5.706678 22 O 4.566153 4.928291 5.516288 5.542923 6.431852 23 O 2.929302 5.543488 6.433938 4.929268 5.518469 11 12 13 14 15 11 H 0.000000 12 H 5.020062 0.000000 13 C 2.190666 3.526756 0.000000 14 H 2.501782 4.194015 1.125048 0.000000 15 H 2.511409 4.196544 1.128256 1.803664 0.000000 16 C 3.526764 2.190669 1.521698 2.168791 2.167057 17 H 4.194649 2.512325 2.167145 2.888097 2.249688 18 H 4.195956 2.500891 2.168725 2.259184 2.886191 19 C 5.368969 4.172950 4.062890 5.025271 3.512733 20 C 4.171969 5.368496 3.609505 4.482394 2.683526 21 O 4.754978 4.753025 3.499670 4.322476 2.644482 22 O 6.183734 3.989876 4.561279 5.420110 4.155941 23 O 3.989682 6.181706 3.742511 4.391977 2.688832 16 17 18 19 20 16 C 0.000000 17 H 1.128275 0.000000 18 H 1.125034 1.803634 0.000000 19 C 3.610368 2.682813 4.481791 0.000000 20 C 4.059044 3.505645 5.019775 2.273659 0.000000 21 O 3.497186 2.638875 4.317839 1.409902 1.409891 22 O 3.745339 2.691882 4.393375 1.216883 3.403571 23 O 4.555509 4.147067 5.412199 3.403578 1.216887 21 22 23 21 O 0.000000 22 O 2.239824 0.000000 23 O 2.239821 4.443722 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): 1.0981762 0.5956841 0.5127872 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 441.9344862758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000269 0.000003 -0.000025 Rot= 1.000000 0.000000 0.000002 -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) = -0.953717636985E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.33D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.27D-08 Max=9.15D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.71D-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 0.000259745 0.000014591 -0.000023372 2 6 -0.000073062 -0.000011740 0.000037116 3 6 -0.000071342 0.000012732 0.000036236 4 6 0.000259747 -0.000015812 -0.000023628 5 1 0.000039624 -0.000017313 0.000023187 6 1 0.000039719 0.000017167 0.000023216 7 6 -0.000119300 0.000008312 0.000095809 8 1 -0.000009445 -0.000002505 0.000016898 9 6 -0.000118042 -0.000008482 0.000095722 10 1 -0.000009382 0.000002269 0.000016733 11 1 -0.000005436 0.000000929 0.000003136 12 1 -0.000005693 -0.000000834 0.000003280 13 6 -0.000010046 -0.000004559 -0.000014039 14 1 0.000006958 0.000001786 -0.000007336 15 1 -0.000009495 0.000001669 -0.000005425 16 6 -0.000010984 0.000006493 -0.000014145 17 1 -0.000009761 -0.000001374 -0.000005443 18 1 0.000006864 -0.000001652 -0.000007396 19 6 0.000037801 -0.000001587 -0.000044256 20 6 0.000037954 0.000001043 -0.000044620 21 8 -0.000121710 -0.000000281 -0.000086440 22 8 -0.000057631 -0.000040583 -0.000037222 23 8 -0.000057082 0.000039731 -0.000038011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259747 RMS 0.000059602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.073589748 at pt 379 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 18.04144 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 0.215070 0.712783 -1.078867 2 6 0 -1.413164 1.353128 0.136502 3 6 0 -1.424342 -1.349865 0.130868 4 6 0 0.213249 -0.710543 -1.080942 5 1 0 -0.113227 1.343182 -1.910438 6 1 0 -0.118994 -1.338548 -1.912558 7 6 0 -2.371857 0.700536 -0.656442 8 1 0 -2.985493 1.268568 -1.370335 9 6 0 -2.376807 -0.686385 -0.660050 10 1 0 -2.993714 -1.246269 -1.377557 11 1 0 -1.283172 -2.438645 0.029601 12 1 0 -1.266392 2.441865 0.041931 13 6 0 -1.034272 -0.763927 1.445141 14 1 0 -1.766325 -1.133102 2.216530 15 1 0 -0.026053 -1.153483 1.754593 16 6 0 -1.027928 0.758507 1.448712 17 1 0 -0.016217 1.138016 1.759233 18 1 0 -1.756062 1.131336 2.221626 19 6 0 1.361496 1.138063 -0.230117 20 6 0 1.356913 -1.141543 -0.232018 21 8 0 2.011573 -0.003322 0.280604 22 8 0 1.825980 2.215808 0.106605 23 8 0 1.816858 -2.221368 0.104358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130331 0.000000 3 C 2.899249 2.703022 0.000000 4 C 1.423329 2.895882 2.135163 0.000000 5 H 1.093934 2.424850 3.624700 2.238847 0.000000 6 H 2.239330 3.621967 2.424800 1.093782 2.681737 7 C 2.621218 1.404894 2.392026 2.975587 2.662124 8 H 3.261511 2.179432 3.398087 3.772609 2.923558 9 C 2.975047 2.392220 1.404616 2.624142 3.287309 10 H 3.771392 3.398144 2.179222 3.264904 3.909786 11 H 3.661274 3.795507 1.102554 2.541440 4.408485 12 H 2.537842 1.102649 3.796061 3.658943 2.519651 13 C 3.179959 2.517542 1.490903 2.817845 4.067940 14 H 4.265309 3.260764 2.124600 3.869185 5.088868 15 H 3.401409 3.290197 2.151804 2.879882 4.435469 16 C 2.817053 1.491267 2.517755 3.177700 3.530214 17 H 2.879085 2.151974 3.289977 3.396531 3.676682 18 H 3.867014 2.124738 3.261544 4.263527 4.451711 19 C 1.488467 2.807027 3.752465 2.336605 2.245075 20 C 2.336554 3.746000 2.812554 1.488086 3.339500 21 O 2.363978 3.686400 3.693388 2.363883 3.335942 22 O 2.501891 3.352188 4.824853 3.546083 2.930949 23 O 3.546123 4.817790 3.356426 2.501817 4.526660 6 7 8 9 10 6 H 0.000000 7 C 3.288021 0.000000 8 H 3.912528 1.099478 0.000000 9 C 2.663046 1.386935 2.167220 0.000000 10 H 2.925536 2.167203 2.514861 1.099482 0.000000 11 H 2.517441 3.392691 4.312905 2.177630 2.515514 12 H 4.407729 2.177614 2.515240 3.392897 4.312879 13 C 3.527331 2.889712 3.983115 2.498048 3.469826 14 H 4.450313 3.461628 4.485531 2.974384 3.799573 15 H 3.672994 3.840999 4.938602 3.402165 4.315783 16 C 4.064719 2.498235 3.469762 2.890340 3.983873 17 H 4.430123 3.402340 4.315999 3.841062 4.938600 18 H 5.086433 2.974570 3.799015 3.463162 4.487640 19 C 3.340069 3.783002 4.495937 4.181909 5.096030 20 C 2.245290 4.180564 5.095183 3.785636 4.500131 21 O 3.336481 4.537392 5.414238 4.539745 5.417317 22 O 4.526962 4.527706 5.121414 5.164678 6.117039 23 O 2.931696 5.163494 6.116939 4.530708 5.127230 11 12 13 14 15 11 H 0.000000 12 H 4.880555 0.000000 13 C 2.206895 3.507133 0.000000 14 H 2.592401 4.214167 1.125715 0.000000 15 H 2.491503 4.171113 1.124286 1.800652 0.000000 16 C 3.507251 2.206716 1.522451 2.170935 2.180143 17 H 4.170049 2.492406 2.180018 2.903442 2.291525 18 H 4.215847 2.590045 2.171620 2.264467 2.903696 19 C 4.455846 2.946134 3.487658 4.574662 3.333999 20 C 2.953128 4.449448 2.945033 3.968636 2.420612 21 O 4.104771 4.096456 3.348408 4.392804 2.765399 22 O 5.597918 3.101298 4.341836 5.345244 4.183063 23 O 3.108533 5.590713 3.471422 4.299395 2.694434 16 17 18 19 20 16 C 0.000000 17 H 1.124282 0.000000 18 H 1.125423 1.800253 0.000000 19 C 2.944805 2.419836 3.966138 0.000000 20 C 3.481739 3.323696 4.569131 2.279612 0.000000 21 O 3.344162 2.756978 4.387492 1.409324 1.409578 22 O 3.474157 2.699353 4.298885 1.220926 3.406831 23 O 4.333561 4.169441 5.337528 3.406612 1.220951 21 22 23 21 O 0.000000 22 O 2.233664 0.000000 23 O 2.233542 4.437186 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): 1.2224814 0.8831180 0.6764444 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 470.7770022295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.002802 -0.000018 -0.001726 Rot= 0.999995 0.000010 0.003206 0.000015 Ang= 0.37 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) = -0.513502022936E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-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=1.04D-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=6.48D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.87D-05 Max=4.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.65D-06 Max=1.12D-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=4.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.41D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.41D-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 -0.007957228 0.004802774 0.006975073 2 6 0.010257542 -0.002127237 -0.004841242 3 6 0.010455111 0.002193506 -0.004945064 4 6 -0.008195234 -0.004813148 0.007027796 5 1 0.000808240 -0.000563342 -0.000218540 6 1 0.000884721 0.000575781 -0.000275729 7 6 -0.001911118 -0.002707249 -0.001683978 8 1 -0.000435129 0.000112610 0.000549369 9 6 -0.001900583 0.002717217 -0.001643239 10 1 -0.000456079 -0.000110162 0.000563437 11 1 -0.000001241 0.000087482 -0.000056235 12 1 0.000023552 -0.000097491 -0.000087351 13 6 -0.000270539 0.000081578 0.000318134 14 1 -0.000136261 -0.000065306 -0.000224796 15 1 -0.000051588 0.000090082 0.000167633 16 6 -0.000079039 -0.000076055 -0.000094576 17 1 -0.000037079 -0.000091290 0.000174191 18 1 -0.000256166 0.000018935 -0.000137737 19 6 -0.000353802 0.000024868 -0.000226662 20 6 -0.000320682 -0.000043026 -0.000198322 21 8 -0.000484808 -0.000017416 -0.001038056 22 8 0.000213823 -0.000223477 -0.000036597 23 8 0.000203588 0.000230367 -0.000067509 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455111 RMS 0.002898199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007746 at pt 45 Maximum DWI gradient std dev = 0.069504024 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 0.26536 # OF POINTS ALONG THE PATH = 69 # 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 0.202132 0.719960 -1.066907 2 6 0 -1.396453 1.349471 0.128393 3 6 0 -1.407301 -1.346118 0.122678 4 6 0 0.200037 -0.717752 -1.068908 5 1 0 -0.099179 1.336252 -1.920066 6 1 0 -0.104059 -1.331456 -1.922828 7 6 0 -2.374844 0.695937 -0.659053 8 1 0 -2.995198 1.271592 -1.360551 9 6 0 -2.379752 -0.681733 -0.662590 10 1 0 -3.003690 -1.249292 -1.367514 11 1 0 -1.282936 -2.437928 0.028347 12 1 0 -1.266020 2.441183 0.040432 13 6 0 -1.034658 -0.763908 1.445463 14 1 0 -1.769356 -1.134558 2.212668 15 1 0 -0.026767 -1.152266 1.758270 16 6 0 -1.028231 0.758476 1.448762 17 1 0 -0.016966 1.136854 1.762863 18 1 0 -1.759471 1.132110 2.217781 19 6 0 1.360902 1.138034 -0.230590 20 6 0 1.356309 -1.141525 -0.232440 21 8 0 2.010995 -0.003340 0.279347 22 8 0 1.826285 2.215588 0.106594 23 8 0 1.817166 -2.221169 0.104312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.092964 0.000000 3 C 2.876468 2.695616 0.000000 4 C 1.437715 2.873276 2.097202 0.000000 5 H 1.094752 2.424721 3.616503 2.243420 0.000000 6 H 2.243805 3.614576 2.425439 1.094663 2.667714 7 C 2.609162 1.415777 2.391073 2.965891 2.679329 8 H 3.257828 2.186094 3.402027 3.775192 2.950282 9 C 2.965526 2.391301 1.415526 2.611839 3.294620 10 H 3.774336 3.402134 2.185979 3.261222 3.927662 11 H 3.657494 3.790420 1.102912 2.522336 4.409311 12 H 2.518785 1.102989 3.790827 3.654973 2.534943 13 C 3.169151 2.516334 1.492512 2.801546 4.075853 14 H 4.252248 3.263994 2.131642 3.849802 5.096457 15 H 3.396948 3.285000 2.149096 2.869351 4.441635 16 C 2.800691 1.492728 2.516248 3.166473 3.542028 17 H 2.868694 2.149344 3.284568 3.391987 3.689238 18 H 3.847978 2.131800 3.264214 4.250174 4.463185 19 C 1.488946 2.788652 3.736142 2.343998 2.241753 20 C 2.343841 3.730007 2.793833 1.488700 3.332553 21 O 2.368026 3.669275 3.675914 2.368067 3.329378 22 O 2.500377 3.337165 4.810622 3.554008 2.930528 23 O 3.553917 4.803893 3.341144 2.500362 4.519483 6 7 8 9 10 6 H 0.000000 7 C 3.296045 0.000000 8 H 3.930738 1.099236 0.000000 9 C 2.681254 1.377684 2.163656 0.000000 10 H 2.953470 2.163627 2.520908 1.099245 0.000000 11 H 2.533992 3.389084 4.315255 2.182801 2.514415 12 H 4.408781 2.182808 2.514111 3.389284 4.315253 13 C 3.540270 2.890715 3.982549 2.501983 3.467784 14 H 4.462546 3.458917 4.478855 2.974011 3.788727 15 H 3.686267 3.843536 4.941024 3.408592 4.317640 16 C 4.073025 2.502031 3.467635 2.891127 3.983087 17 H 4.436717 3.408763 4.317839 3.843545 4.940999 18 H 5.094526 2.974072 3.788264 3.459959 4.480346 19 C 3.332891 3.786136 4.502250 4.182185 5.103096 20 C 2.241910 4.180881 5.102096 3.788745 4.506617 21 O 3.329703 4.539291 5.420026 4.541599 5.423247 22 O 4.519547 4.532663 5.127411 5.164965 6.124300 23 O 2.931210 5.163833 6.124055 4.535650 5.133368 11 12 13 14 15 11 H 0.000000 12 H 4.879155 0.000000 13 C 2.207306 3.507171 0.000000 14 H 2.589717 4.214009 1.125062 0.000000 15 H 2.494698 4.171282 1.124506 1.800946 0.000000 16 C 3.507057 2.207134 1.522401 2.171726 2.179371 17 H 4.170166 2.495632 2.179297 2.903877 2.289146 18 H 4.214958 2.588053 2.171800 2.266695 2.903754 19 C 4.454709 2.944888 3.487871 4.575226 3.335665 20 C 2.951996 4.448242 2.945280 3.968423 2.424033 21 O 4.103681 4.095314 3.348775 4.394137 2.767620 22 O 5.597194 3.101229 4.342230 5.346743 4.183811 23 O 3.108599 5.589958 3.472059 4.299887 2.697817 16 17 18 19 20 16 C 0.000000 17 H 1.124493 0.000000 18 H 1.125035 1.800915 0.000000 19 C 2.944867 2.423299 3.966268 0.000000 20 C 3.481734 3.325376 4.569582 2.279565 0.000000 21 O 3.344367 2.759255 4.388985 1.409039 1.409257 22 O 3.474601 2.702678 4.299847 1.221228 3.406763 23 O 4.333833 4.170270 5.338873 3.406550 1.221237 21 22 23 21 O 0.000000 22 O 2.233294 0.000000 23 O 2.233152 4.436767 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): 1.2247840 0.8852712 0.6773790 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 470.9847341989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000020 -0.000004 -0.000031 Rot= 1.000000 -0.000002 0.000004 -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) = -0.541892657437E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.45D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.07D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=6.58D-08 Max=9.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.04D-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 -0.015992039 0.008507967 0.014399651 2 6 0.020190499 -0.004686776 -0.010334867 3 6 0.020327417 0.004661015 -0.010288322 4 6 -0.016088553 -0.008505568 0.014337104 5 1 0.001466185 -0.000915438 -0.000660895 6 1 0.001503126 0.000932394 -0.000663263 7 6 -0.003320865 -0.004505007 -0.002952406 8 1 -0.000965781 0.000272034 0.001092769 9 6 -0.003272819 0.004556208 -0.002899945 10 1 -0.000972899 -0.000271759 0.001104435 11 1 0.000042173 0.000169593 -0.000152415 12 1 0.000032524 -0.000161282 -0.000152121 13 6 -0.000353805 -0.000081122 0.000198397 14 1 -0.000316649 -0.000144354 -0.000438037 15 1 -0.000101189 0.000096058 0.000398469 16 6 -0.000350150 0.000071590 0.000121667 17 1 -0.000103841 -0.000093778 0.000392896 18 1 -0.000320460 0.000137638 -0.000441820 19 6 -0.000722699 0.000079476 -0.000324355 20 6 -0.000748866 -0.000088342 -0.000298307 21 8 -0.000929161 -0.000013027 -0.002173552 22 8 0.000498648 -0.000451206 -0.000120189 23 8 0.000499203 0.000433685 -0.000144892 ------------------------------------------------------------------- Cartesian Forces: Max 0.020327417 RMS 0.005710387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008239 at pt 13 Maximum DWI gradient std dev = 0.015091575 at pt 24 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.53063 # OF POINTS ALONG THE PATH = 70 # 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 0.188896 0.726777 -1.054710 2 6 0 -1.379679 1.345530 0.119747 3 6 0 -1.390438 -1.342208 0.114080 4 6 0 0.186747 -0.724553 -1.056761 5 1 0 -0.085898 1.328691 -1.928260 6 1 0 -0.090534 -1.323850 -1.931172 7 6 0 -2.377536 0.692148 -0.661437 8 1 0 -3.005277 1.274733 -1.350020 9 6 0 -2.382403 -0.677903 -0.664933 10 1 0 -3.013839 -1.252435 -1.356908 11 1 0 -1.282347 -2.436792 0.026800 12 1 0 -1.265544 2.440089 0.038912 13 6 0 -1.034925 -0.763962 1.445526 14 1 0 -1.772656 -1.136068 2.208192 15 1 0 -0.027711 -1.151381 1.762248 16 6 0 -1.028500 0.758527 1.448779 17 1 0 -0.017933 1.135984 1.766790 18 1 0 -1.762787 1.133601 2.213276 19 6 0 1.360248 1.138053 -0.230795 20 6 0 1.355633 -1.141550 -0.232626 21 8 0 2.010440 -0.003347 0.277956 22 8 0 1.826627 2.215329 0.106509 23 8 0 1.817508 -2.220920 0.104214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.054904 0.000000 3 C 2.853255 2.687766 0.000000 4 C 1.451333 2.850105 2.059097 0.000000 5 H 1.095857 2.422496 3.606477 2.247143 0.000000 6 H 2.247518 3.604684 2.423457 1.095736 2.652546 7 C 2.596620 1.425789 2.390480 2.956158 2.694741 8 H 3.254260 2.192669 3.405830 3.777851 2.976583 9 C 2.955780 2.390703 1.425538 2.599277 3.300962 10 H 3.777051 3.405937 2.192555 3.257683 3.944806 11 H 3.652723 3.784715 1.103365 2.502819 4.408243 12 H 2.499369 1.103459 3.785106 3.650289 2.548831 13 C 3.157725 2.515254 1.494492 2.784866 4.081947 14 H 4.238444 3.267164 2.138666 3.829951 5.102002 15 H 3.392588 3.280273 2.147067 2.859194 4.446796 16 C 2.783975 1.494732 2.515056 3.155009 3.552179 17 H 2.858512 2.147327 3.279734 3.387614 3.700696 18 H 3.828095 2.138821 3.267247 4.236339 4.472398 19 C 1.489982 2.770041 3.719799 2.351302 2.238095 20 C 2.351115 3.713713 2.775135 1.489758 3.324947 21 O 2.372152 3.652042 3.658603 2.372228 3.322100 22 O 2.499276 3.322216 4.796419 3.561644 2.929874 23 O 3.561516 4.789761 3.326130 2.499272 4.511501 6 7 8 9 10 6 H 0.000000 7 C 3.302552 0.000000 8 H 3.947923 1.098913 0.000000 9 C 2.696900 1.370064 2.161042 0.000000 10 H 2.980032 2.161010 2.527192 1.098921 0.000000 11 H 2.548080 3.385760 4.317352 2.186848 2.513048 12 H 4.407847 2.186851 2.512740 3.385949 4.317359 13 C 3.550696 2.891739 3.981663 2.505423 3.465306 14 H 4.472039 3.455868 4.471262 2.972634 3.776773 15 H 3.697978 3.846366 4.943495 3.414669 4.319295 16 C 4.079232 2.505457 3.465168 2.892086 3.982137 17 H 4.441956 3.414821 4.319488 3.846321 4.943429 18 H 5.100191 2.972672 3.776345 3.456814 4.472641 19 C 3.325209 3.788840 4.508786 4.182536 5.110303 20 C 2.238234 4.181253 5.109259 3.791408 4.513158 21 O 3.322359 4.540981 5.425976 4.543252 5.429216 22 O 4.511478 4.537048 5.133565 5.165448 6.131646 23 O 2.930555 5.164357 6.131365 4.540015 5.139528 11 12 13 14 15 11 H 0.000000 12 H 4.876925 0.000000 13 C 2.207342 3.506807 0.000000 14 H 2.586650 4.213293 1.124441 0.000000 15 H 2.497633 4.171424 1.124672 1.801093 0.000000 16 C 3.506640 2.207163 1.522506 2.172548 2.178897 17 H 4.170256 2.498557 2.178825 2.904498 2.287390 18 H 4.214167 2.584961 2.172549 2.269696 2.904317 19 C 4.452996 2.943267 3.487775 4.575519 3.337688 20 C 2.950237 4.446621 2.945087 3.967848 2.427604 21 O 4.102095 4.093849 3.349031 4.395530 2.770409 22 O 5.595918 3.101065 4.342537 5.348250 4.185067 23 O 3.108327 5.588782 3.472495 4.300338 2.701448 16 17 18 19 20 16 C 0.000000 17 H 1.124656 0.000000 18 H 1.124418 1.801076 0.000000 19 C 2.944678 2.426877 3.965710 0.000000 20 C 3.481595 3.327387 4.569825 2.279608 0.000000 21 O 3.344613 2.762064 4.390372 1.408677 1.408890 22 O 3.475012 2.706274 4.300291 1.221396 3.406682 23 O 4.334134 4.171547 5.340362 3.406467 1.221405 21 22 23 21 O 0.000000 22 O 2.232870 0.000000 23 O 2.232720 4.436260 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): 1.2272319 0.8875110 0.6783203 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 471.2126204227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000009 0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.587046226976E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=9.93D-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=6.99D-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=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.16D-06 Max=9.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.24D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.87D-09 Max=1.11D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.62D-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 -0.022577748 0.011036342 0.020595213 2 6 0.028103445 -0.006940940 -0.015172754 3 6 0.028215613 0.006870606 -0.015068169 4 6 -0.022634206 -0.010997230 0.020483538 5 1 0.001833705 -0.001245297 -0.000808140 6 1 0.001863581 0.001251067 -0.000824932 7 6 -0.004122603 -0.005213834 -0.003726021 8 1 -0.001397763 0.000422397 0.001584413 9 6 -0.004062823 0.005275622 -0.003667568 10 1 -0.001405429 -0.000423006 0.001592918 11 1 0.000108972 0.000247631 -0.000235028 12 1 0.000091432 -0.000244007 -0.000230000 13 6 -0.000339771 -0.000092632 -0.000081201 14 1 -0.000487034 -0.000224808 -0.000702716 15 1 -0.000154084 0.000129556 0.000590491 16 6 -0.000345910 0.000093441 -0.000142654 17 1 -0.000156558 -0.000128113 0.000584175 18 1 -0.000487996 0.000227767 -0.000706422 19 6 -0.001197641 0.000106020 -0.000091538 20 6 -0.001231621 -0.000115486 -0.000066300 21 8 -0.001227245 -0.000014331 -0.003325347 22 8 0.000806622 -0.000667837 -0.000279822 23 8 0.000805062 0.000647072 -0.000302134 ------------------------------------------------------------------- Cartesian Forces: Max 0.028215613 RMS 0.007989429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009889 at pt 28 Maximum DWI gradient std dev = 0.008861320 at pt 24 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79592 # OF POINTS ALONG THE PATH = 71 # 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 0.175477 0.733067 -1.042269 2 6 0 -1.363002 1.341323 0.110600 3 6 0 -1.373704 -1.338049 0.105001 4 6 0 0.173304 -0.730815 -1.044391 5 1 0 -0.074041 1.320693 -1.934553 6 1 0 -0.078491 -1.315822 -1.937596 7 6 0 -2.379862 0.689158 -0.663546 8 1 0 -3.015470 1.278017 -1.338863 9 6 0 -2.384695 -0.674879 -0.667009 10 1 0 -3.024085 -1.255721 -1.345705 11 1 0 -1.281287 -2.435224 0.025009 12 1 0 -1.264605 2.438545 0.037159 13 6 0 -1.035079 -0.764004 1.445345 14 1 0 -1.776304 -1.137735 2.202898 15 1 0 -0.028814 -1.150521 1.766511 16 6 0 -1.028658 0.758572 1.448565 17 1 0 -0.019051 1.135131 1.771012 18 1 0 -1.766437 1.135306 2.207957 19 6 0 1.359454 1.138098 -0.230727 20 6 0 1.354820 -1.141600 -0.232545 21 8 0 2.009918 -0.003353 0.276405 22 8 0 1.827012 2.215027 0.106355 23 8 0 1.817892 -2.220627 0.104052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.016432 0.000000 3 C 2.829437 2.679399 0.000000 4 C 1.463885 2.826305 2.020661 0.000000 5 H 1.097149 2.417540 3.594137 2.249945 0.000000 6 H 2.250346 3.592422 2.418734 1.097018 2.636521 7 C 2.583624 1.434792 2.390102 2.946188 2.707602 8 H 3.250705 2.199001 3.409390 3.780265 3.001446 9 C 2.945779 2.390315 1.434537 2.586292 3.305768 10 H 3.779491 3.409496 2.198882 3.254169 3.960735 11 H 3.646822 3.778401 1.103963 2.482834 4.405025 12 H 2.479447 1.104070 3.778778 3.644472 2.560212 13 C 3.145615 2.514255 1.496903 2.767685 4.085740 14 H 4.223797 3.270208 2.145550 3.809389 5.104907 15 H 3.388050 3.275879 2.145813 2.849242 4.450486 16 C 2.766739 1.497176 2.513969 3.142900 3.559882 17 H 2.848517 2.146086 3.275256 3.383083 3.710616 18 H 3.807466 2.145719 3.270191 4.221703 4.478723 19 C 1.491460 2.751285 3.703266 2.358355 2.234116 20 C 2.358152 3.697190 2.756334 1.491248 3.316831 21 O 2.376213 3.634863 3.641386 2.376310 3.314259 22 O 2.498622 3.307501 4.782148 3.568887 2.929017 23 O 3.568737 4.775522 3.311379 2.498625 4.502918 6 7 8 9 10 6 H 0.000000 7 C 3.307484 0.000000 8 H 3.963877 1.098547 0.000000 9 C 2.709940 1.364050 2.159413 0.000000 10 H 3.005074 2.159379 2.533762 1.098556 0.000000 11 H 2.559609 3.382712 4.319224 2.189798 2.511460 12 H 4.404746 2.189781 2.511134 3.382878 4.319223 13 C 3.558631 2.892671 3.980403 2.508276 3.462353 14 H 4.478613 3.452293 4.462674 2.969974 3.763437 15 H 3.708127 3.849289 4.945833 3.420297 4.320718 16 C 4.083138 2.508303 3.462225 2.892969 3.980835 17 H 4.445726 3.420438 4.320910 3.849202 4.945739 18 H 5.103215 2.969995 3.763028 3.453179 4.463990 19 C 3.317049 3.790958 4.515253 4.182808 5.117516 20 C 2.234264 4.181541 5.116437 3.793489 4.519620 21 O 3.314487 4.542383 5.431899 4.544623 5.435149 22 O 4.502841 4.540794 5.139677 5.166055 6.139032 23 O 2.929721 5.164997 6.138721 4.543744 5.145637 11 12 13 14 15 11 H 0.000000 12 H 4.873813 0.000000 13 C 2.207023 3.505993 0.000000 14 H 2.582967 4.212130 1.123822 0.000000 15 H 2.500395 4.171239 1.124772 1.801199 0.000000 16 C 3.505804 2.206818 1.522593 2.173470 2.178397 17 H 4.170036 2.501307 2.178322 2.905234 2.285678 18 H 4.212994 2.581207 2.173440 2.273069 2.905033 19 C 4.450567 2.940852 3.487263 4.575471 3.339765 20 C 2.947687 4.444273 2.944404 3.966779 2.431203 21 O 4.099905 4.091772 3.349182 4.397007 2.773597 22 O 5.594012 3.100458 4.342705 5.349803 4.186541 23 O 3.107604 5.586961 3.472789 4.300704 2.705406 16 17 18 19 20 16 C 0.000000 17 H 1.124756 0.000000 18 H 1.123799 1.801188 0.000000 19 C 2.944001 2.430483 3.964642 0.000000 20 C 3.481056 3.329455 4.569749 2.279704 0.000000 21 O 3.344762 2.765269 4.391844 1.408260 1.408470 22 O 3.475290 2.710204 4.300628 1.221479 3.406577 23 O 4.334303 4.173036 5.341921 3.406358 1.221487 21 22 23 21 O 0.000000 22 O 2.232394 0.000000 23 O 2.232237 4.435664 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): 1.2299125 0.8898772 0.6792910 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 471.4691971009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000041 0.000001 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) = -0.645146363173E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=9.61D-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=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.39D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.96D-07 Max=1.56D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.66D-08 Max=2.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=5.74D-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 -0.027612641 0.012296717 0.025512465 2 6 0.033848994 -0.008897522 -0.019272611 3 6 0.033947603 0.008794634 -0.019125366 4 6 -0.027645020 -0.012236227 0.025352730 5 1 0.001930011 -0.001509048 -0.000728729 6 1 0.001960781 0.001515453 -0.000747766 7 6 -0.004294307 -0.005034367 -0.003980570 8 1 -0.001709807 0.000543056 0.002002084 9 6 -0.004233885 0.005096491 -0.003921548 10 1 -0.001717743 -0.000543791 0.002009191 11 1 0.000226450 0.000350297 -0.000330253 12 1 0.000205454 -0.000348207 -0.000324392 13 6 -0.000179009 -0.000078349 -0.000642408 14 1 -0.000651237 -0.000297296 -0.000991818 15 1 -0.000210945 0.000146932 0.000758816 16 6 -0.000186077 0.000088892 -0.000703499 17 1 -0.000213255 -0.000145706 0.000752405 18 1 -0.000651227 0.000306174 -0.000996194 19 6 -0.001801933 0.000136926 0.000443839 20 6 -0.001839659 -0.000146256 0.000466513 21 8 -0.001380484 -0.000015892 -0.004466880 22 8 0.001106098 -0.000897889 -0.000522924 23 8 0.001101836 0.000874980 -0.000543083 ------------------------------------------------------------------- Cartesian Forces: Max 0.033947603 RMS 0.009705222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008189 at pt 45 Maximum DWI gradient std dev = 0.005799399 at pt 24 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06120 # OF POINTS ALONG THE PATH = 72 # 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 0.161944 0.738809 -1.029595 2 6 0 -1.346475 1.336869 0.101012 3 6 0 -1.357135 -1.333648 0.095488 4 6 0 0.159762 -0.736525 -1.031799 5 1 0 -0.063852 1.312440 -1.938896 6 1 0 -0.068136 -1.307533 -1.942058 7 6 0 -2.381812 0.686848 -0.665371 8 1 0 -3.025604 1.281398 -1.327179 9 6 0 -2.386617 -0.672541 -0.668806 10 1 0 -3.034265 -1.259106 -1.333987 11 1 0 -1.279628 -2.433228 0.022914 12 1 0 -1.263064 2.436559 0.035096 13 6 0 -1.035110 -0.764031 1.444882 14 1 0 -1.780308 -1.139532 2.196739 15 1 0 -0.030085 -1.149731 1.771030 16 6 0 -1.028691 0.758605 1.448073 17 1 0 -0.020334 1.134348 1.775496 18 1 0 -1.770439 1.137165 2.201772 19 6 0 1.358472 1.138159 -0.230369 20 6 0 1.353820 -1.141665 -0.232177 21 8 0 2.009435 -0.003359 0.274685 22 8 0 1.827441 2.214684 0.106127 23 8 0 1.818318 -2.220292 0.103817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.977695 0.000000 3 C 2.805084 2.670544 0.000000 4 C 1.475338 2.801959 1.981996 0.000000 5 H 1.098573 2.409760 3.579537 2.251907 0.000000 6 H 2.252341 3.577869 2.411181 1.098434 2.619978 7 C 2.570224 1.442841 2.389827 2.935959 2.717751 8 H 3.247063 2.205057 3.412658 3.782303 3.024423 9 C 2.935513 2.390030 1.442581 2.572916 3.308854 10 H 3.781543 3.412762 2.204931 3.250571 3.975188 11 H 3.639743 3.771499 1.104695 2.462329 4.399641 12 H 2.458978 1.104817 3.771864 3.637467 2.568734 13 C 3.132811 2.513308 1.499676 2.749986 4.087178 14 H 4.208295 3.273049 2.152211 3.788106 5.105083 15 H 3.383336 3.271853 2.145304 2.839477 4.452749 16 C 2.748972 1.499983 2.512944 3.130112 3.564997 17 H 2.838699 2.145592 3.271157 3.378388 3.718913 18 H 3.786096 2.152399 3.272945 4.206230 4.481996 19 C 1.493293 2.732405 3.686535 2.365088 2.229898 20 C 2.364874 3.680454 2.737426 1.493087 3.308371 21 O 2.380165 3.617805 3.624304 2.380278 3.306022 22 O 2.498390 3.293073 4.767840 3.575705 2.927994 23 O 3.575539 4.761231 3.296925 2.498399 4.493933 6 7 8 9 10 6 H 0.000000 7 C 3.310676 0.000000 8 H 3.978348 1.098157 0.000000 9 C 2.720245 1.359402 2.158619 0.000000 10 H 3.028203 2.158583 2.540528 1.098168 0.000000 11 H 2.568271 3.379855 4.320837 2.191785 2.509680 12 H 4.399456 2.191743 2.509330 3.379993 4.320820 13 C 3.563957 2.893410 3.978714 2.510502 3.458878 14 H 4.482120 3.448064 4.453052 2.965981 3.748698 15 H 3.716634 3.852232 4.947971 3.425457 4.321827 16 C 4.084676 2.510524 3.458757 2.893669 3.979113 17 H 4.448063 3.425589 4.322021 3.852110 4.947857 18 H 5.103499 2.965986 3.748298 3.448903 4.454320 19 C 3.308549 3.792444 4.521463 4.182888 5.124548 20 C 2.230059 4.181634 5.123438 3.794943 4.525822 21 O 3.306224 4.543472 5.437664 4.545685 5.440922 22 O 4.493805 4.543930 5.145622 5.166707 6.146326 23 O 2.928727 5.165675 6.145988 4.546862 5.151575 11 12 13 14 15 11 H 0.000000 12 H 4.869831 0.000000 13 C 2.206355 3.504745 0.000000 14 H 2.578730 4.210543 1.123215 0.000000 15 H 2.502925 4.170753 1.124816 1.801280 0.000000 16 C 3.504547 2.206120 1.522653 2.174478 2.177903 17 H 4.169528 2.503822 2.177823 2.906111 2.284104 18 H 4.211416 2.576886 2.174428 2.276725 2.905901 19 C 4.447306 2.937476 3.486262 4.575005 3.341875 20 C 2.944190 4.441082 2.943148 3.965148 2.434768 21 O 4.097022 4.088992 3.349214 4.398561 2.777204 22 O 5.591412 3.099273 4.342718 5.351380 4.188268 23 O 3.106309 5.584434 3.472924 4.300985 2.709667 16 17 18 19 20 16 C 0.000000 17 H 1.124799 0.000000 18 H 1.123192 1.801273 0.000000 19 C 2.942750 2.434053 3.963003 0.000000 20 C 3.480033 3.331559 4.569264 2.279830 0.000000 21 O 3.344793 2.768894 4.393394 1.407798 1.408006 22 O 3.475410 2.714441 4.300873 1.221501 3.406442 23 O 4.334318 4.174776 5.343511 3.406220 1.221510 21 22 23 21 O 0.000000 22 O 2.231871 0.000000 23 O 2.231706 4.434985 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): 1.2328481 0.8923820 0.6802986 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 471.7568510721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000071 0.000001 0.000069 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.712926366132E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=2.59D-03 Max=2.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.81D-06 Max=6.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.20D-07 Max=1.35D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.58D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=3.61D-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 -0.031417002 0.012696305 0.029443123 2 6 0.037964567 -0.010585441 -0.022707300 3 6 0.038057217 0.010460668 -0.022527831 4 6 -0.031431064 -0.012619713 0.029246194 5 1 0.001833902 -0.001704163 -0.000507380 6 1 0.001865722 0.001712441 -0.000527792 7 6 -0.004044111 -0.004432994 -0.003880659 8 1 -0.001915691 0.000634470 0.002349808 9 6 -0.003987262 0.004489940 -0.003823073 10 1 -0.001923918 -0.000635563 0.002355985 11 1 0.000380561 0.000462113 -0.000437444 12 1 0.000357878 -0.000461635 -0.000432204 13 6 0.000080991 -0.000052100 -0.001410186 14 1 -0.000804380 -0.000357287 -0.001288706 15 1 -0.000270535 0.000146563 0.000901166 16 6 0.000075080 0.000071388 -0.001474117 17 1 -0.000272608 -0.000145112 0.000894829 18 1 -0.000803867 0.000370963 -0.001294013 19 6 -0.002519844 0.000160789 0.001167806 20 6 -0.002560182 -0.000169501 0.001186915 21 8 -0.001425686 -0.000017423 -0.005568008 22 8 0.001383592 -0.001125790 -0.000824540 23 8 0.001376638 0.001101080 -0.000842572 ------------------------------------------------------------------- Cartesian Forces: Max 0.038057217 RMS 0.011003623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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 = 0.004170961 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32649 # OF POINTS ALONG THE PATH = 73 # 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 0.148361 0.744038 -1.016711 2 6 0 -1.330129 1.332202 0.091058 3 6 0 -1.340751 -1.329036 0.085613 4 6 0 0.146176 -0.741720 -1.019002 5 1 0 -0.055411 1.304089 -1.941383 6 1 0 -0.059541 -1.299138 -1.944655 7 6 0 -2.383403 0.685077 -0.666923 8 1 0 -3.035530 1.284828 -1.315069 9 6 0 -2.388185 -0.670748 -0.670334 10 1 0 -3.044234 -1.262542 -1.321849 11 1 0 -1.277332 -2.430843 0.020482 12 1 0 -1.260882 2.434175 0.032687 13 6 0 -1.035016 -0.764043 1.444119 14 1 0 -1.784639 -1.141417 2.189736 15 1 0 -0.031527 -1.149055 1.775746 16 6 0 -1.028600 0.758627 1.447283 17 1 0 -0.021786 1.133679 1.780181 18 1 0 -1.774767 1.139127 2.194741 19 6 0 1.357275 1.138226 -0.229722 20 6 0 1.352606 -1.141735 -0.231524 21 8 0 2.008997 -0.003365 0.272801 22 8 0 1.827908 2.214303 0.105822 23 8 0 1.818783 -2.219919 0.103506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.938820 0.000000 3 C 2.780326 2.661265 0.000000 4 C 1.485762 2.777204 1.943210 0.000000 5 H 1.100090 2.399273 3.562887 2.253166 0.000000 6 H 2.253635 3.561246 2.400913 1.099940 2.603232 7 C 2.556493 1.450065 2.389578 2.925488 2.725247 8 H 3.243244 2.210843 3.415622 3.783888 3.045283 9 C 2.925006 2.389771 1.449799 2.559217 3.310193 10 H 3.783138 3.415722 2.210707 3.246796 3.988042 11 H 3.631561 3.764077 1.105550 2.441318 4.392234 12 H 2.437984 1.105688 3.764431 3.629348 2.574337 13 C 3.119355 2.512391 1.502741 2.731790 4.086370 14 H 4.191985 3.275640 2.158604 3.766139 5.102634 15 H 3.378458 3.268207 2.145463 2.829861 4.453710 16 C 2.730699 1.503082 2.511956 3.116681 3.567588 17 H 2.829024 2.145766 3.267445 3.373538 3.725616 18 H 3.764033 2.158811 3.275457 4.189958 4.482289 19 C 1.495396 2.713424 3.669627 2.371481 2.225528 20 C 2.371259 3.663536 2.718424 1.495195 3.299725 21 O 2.383992 3.600908 3.607389 2.384119 3.297548 22 O 2.498527 3.278951 4.753531 3.582111 2.926846 23 O 3.581932 4.746932 3.282781 2.498542 4.484730 6 7 8 9 10 6 H 0.000000 7 C 3.312106 0.000000 8 H 3.991212 1.097754 0.000000 9 C 2.727884 1.355838 2.158476 0.000000 10 H 3.049200 2.158436 2.547394 1.097767 0.000000 11 H 2.574011 3.377110 4.322171 2.192978 2.507732 12 H 4.392121 2.192909 2.507353 3.377217 4.322133 13 C 3.566745 2.893889 3.976562 2.512107 3.454857 14 H 4.482637 3.443123 4.442415 2.960709 3.732624 15 H 3.723533 3.855125 4.949844 3.430149 4.322543 16 C 4.083958 2.512124 3.454742 2.894112 3.976933 17 H 4.449093 3.430276 4.322739 3.854974 4.949713 18 H 5.101150 2.960695 3.732226 3.443920 4.443643 19 C 3.299864 3.793305 4.527274 4.182702 5.131248 20 C 2.225703 4.181457 5.130109 3.795774 4.531623 21 O 3.297724 4.544250 5.443163 4.546440 5.446428 22 O 4.484549 4.546516 5.151299 5.167337 6.153410 23 O 2.927610 5.166326 6.153045 4.549433 5.157242 11 12 13 14 15 11 H 0.000000 12 H 4.865060 0.000000 13 C 2.205375 3.503106 0.000000 14 H 2.574033 4.208567 1.122627 0.000000 15 H 2.505187 4.170024 1.124811 1.801346 0.000000 16 C 3.502905 2.205107 1.522687 2.175546 2.177451 17 H 4.168783 2.506069 2.177366 2.907137 2.282759 18 H 4.209457 2.572101 2.175482 2.280570 2.906925 19 C 4.443198 2.933102 3.484742 4.574077 3.343999 20 C 2.939707 4.437033 2.941287 3.962929 2.438239 21 O 4.093443 4.085506 3.349125 4.400168 2.781221 22 O 5.588128 3.097469 4.342570 5.352948 4.190265 23 O 3.104402 5.581213 3.472893 4.301183 2.714182 16 17 18 19 20 16 C 0.000000 17 H 1.124793 0.000000 18 H 1.122603 1.801342 0.000000 19 C 2.940891 2.437528 3.960771 0.000000 20 C 3.478493 3.333680 4.568321 2.279967 0.000000 21 O 3.344703 2.772931 4.394999 1.407302 1.407508 22 O 3.475363 2.718933 4.301029 1.221485 3.406274 23 O 4.334174 4.176787 5.345096 3.406049 1.221493 21 22 23 21 O 0.000000 22 O 2.231306 0.000000 23 O 2.231133 4.434232 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): 1.2360369 0.8950248 0.6813446 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 472.0753972189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000099 0.000001 0.000094 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.788123365191E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.96D-07 Max=1.10D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.35D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034315909 0.012634944 0.032660458 2 6 0.040971369 -0.012025266 -0.025569216 3 6 0.041068644 0.011887876 -0.025369446 4 6 -0.034320855 -0.012548106 0.032438748 5 1 0.001623591 -0.001840618 -0.000219304 6 1 0.001655654 0.001850980 -0.000240355 7 6 -0.003569990 -0.003735114 -0.003585528 8 1 -0.002039014 0.000702317 0.002639453 9 6 -0.003517433 0.003783934 -0.003529821 10 1 -0.002047453 -0.000704005 0.002645003 11 1 0.000550768 0.000571130 -0.000549955 12 1 0.000527293 -0.000572154 -0.000545964 13 6 0.000389796 -0.000021226 -0.002302353 14 1 -0.000942618 -0.000403592 -0.001579720 15 1 -0.000330918 0.000131234 0.001016841 16 6 0.000385397 0.000048627 -0.002369395 17 1 -0.000332688 -0.000129264 0.001010588 18 1 -0.000941814 0.000421370 -0.001585882 19 6 -0.003308802 0.000171418 0.001984528 20 6 -0.003351642 -0.000179380 0.001999633 21 8 -0.001403450 -0.000018891 -0.006610349 22 8 0.001629827 -0.001340844 -0.001160993 23 8 0.001620248 0.001314630 -0.001176969 ------------------------------------------------------------------- Cartesian Forces: Max 0.041068644 RMS 0.012017116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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 = 0.003058564 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59178 # OF POINTS ALONG THE PATH = 74 # 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 0.134783 0.748818 -1.003643 2 6 0 -1.313976 1.327363 0.080817 3 6 0 -1.324558 -1.324251 0.075451 4 6 0 0.132596 -0.746465 -1.006021 5 1 0 -0.048658 1.295752 -1.942206 6 1 0 -0.052645 -1.290752 -1.945580 7 6 0 -2.384669 0.683716 -0.668224 8 1 0 -3.045146 1.288273 -1.302613 9 6 0 -2.389431 -0.669370 -0.671615 10 1 0 -3.053890 -1.265995 -1.309371 11 1 0 -1.274425 -2.428125 0.017714 12 1 0 -1.258083 2.431451 0.029936 13 6 0 -1.034807 -0.764043 1.443056 14 1 0 -1.789254 -1.143348 2.181945 15 1 0 -0.033138 -1.148522 1.780596 16 6 0 -1.028392 0.758639 1.446194 17 1 0 -0.023404 1.133157 1.785002 18 1 0 -1.779378 1.141148 2.186920 19 6 0 1.355857 1.138291 -0.228802 20 6 0 1.351171 -1.141804 -0.230598 21 8 0 2.008603 -0.003370 0.270763 22 8 0 1.828407 2.213889 0.105438 23 8 0 1.819279 -2.219513 0.103119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.899913 0.000000 3 C 2.755310 2.651641 0.000000 4 C 1.495287 2.752190 1.904394 0.000000 5 H 1.101675 2.386347 3.544471 2.253874 0.000000 6 H 2.254377 3.542847 2.388190 1.101514 2.586509 7 C 2.542515 1.456616 2.389314 2.914815 2.730305 8 H 3.239189 2.216384 3.418299 3.784993 3.063997 9 C 2.914302 2.389498 1.456342 2.545268 3.309883 10 H 3.784253 3.418395 2.216239 3.242781 3.999306 11 H 3.622430 3.756226 1.106518 2.419860 4.383041 12 H 2.416530 1.106673 3.756567 3.620269 2.577181 13 C 3.105322 2.511495 1.506032 2.713138 4.083533 14 H 4.174947 3.277963 2.164714 3.743548 5.097794 15 H 3.373438 3.264934 2.146197 2.820346 4.453534 16 C 2.711969 1.506406 2.510992 3.102675 3.567860 17 H 2.819447 2.146517 3.264111 3.368549 3.730838 18 H 3.741341 2.164935 3.277706 4.172961 4.479841 19 C 1.497696 2.694368 3.652576 2.377550 2.221083 20 C 2.377320 3.646474 2.699348 1.497498 3.291018 21 O 2.387698 3.584196 3.590659 2.387838 3.288962 22 O 2.498971 3.265135 4.739253 3.588149 2.925610 23 O 3.587957 4.732664 3.268940 2.498992 4.475447 6 7 8 9 10 6 H 0.000000 7 C 3.311872 0.000000 8 H 4.002479 1.097346 0.000000 9 C 2.733070 1.353098 2.158816 0.000000 10 H 3.068037 2.158772 2.554291 1.097360 0.000000 11 H 2.576992 3.374419 4.323231 2.193543 2.505633 12 H 4.382983 2.193446 2.505222 3.374495 4.323167 13 C 3.567200 2.894070 3.973935 2.513126 3.450291 14 H 4.480402 3.437462 4.430823 2.954263 3.715324 15 H 3.728940 3.857916 4.951397 3.434391 4.322804 16 C 4.081202 2.513139 3.450181 2.894262 3.974282 17 H 4.448981 3.434515 4.323003 3.857739 4.951254 18 H 5.096400 2.954230 3.714924 3.438221 4.432016 19 C 3.291118 3.793583 4.532593 4.182213 5.137518 20 C 2.221271 4.180974 5.136350 3.796023 4.536931 21 O 3.289113 4.544736 5.448324 4.546904 5.451594 22 O 4.475214 4.548625 5.156636 5.167896 6.160203 23 O 2.926407 5.166903 6.159811 4.551527 5.162567 11 12 13 14 15 11 H 0.000000 12 H 4.859619 0.000000 13 C 2.204129 3.501135 0.000000 14 H 2.568967 4.206243 1.122061 0.000000 15 H 2.507175 4.169114 1.124765 1.801403 0.000000 16 C 3.500935 2.203826 1.522698 2.176648 2.177066 17 H 4.167864 2.508039 2.176977 2.908310 2.281704 18 H 4.207153 2.566947 2.176573 2.284523 2.908099 19 C 4.438297 2.927779 3.482708 4.572669 3.346117 20 C 2.934286 4.432182 2.938828 3.960131 2.441568 21 O 4.089223 4.081371 3.348916 4.401805 2.785619 22 O 5.584224 3.095069 4.342268 5.354474 4.192530 23 O 3.101906 5.577363 3.472698 4.301297 2.718897 16 17 18 19 20 16 C 0.000000 17 H 1.124747 0.000000 18 H 1.122037 1.801401 0.000000 19 C 2.938433 2.440859 3.957956 0.000000 20 C 3.476440 3.335798 4.566902 2.280101 0.000000 21 O 3.344493 2.777349 4.396633 1.406781 1.406986 22 O 3.475152 2.723623 4.301099 1.221446 3.406075 23 O 4.333875 4.179068 5.346644 3.405845 1.221454 21 22 23 21 O 0.000000 22 O 2.230705 0.000000 23 O 2.230524 4.433412 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): 1.2394609 0.8977964 0.6824266 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 472.4229684175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000124 0.000001 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) = -0.869169577136E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=6.04D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.07D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036498377 0.012354780 0.035310037 2 6 0.043170697 -0.013217880 -0.027908233 3 6 0.043289646 0.013078280 -0.027704322 4 6 -0.036509890 -0.012265909 0.035079950 5 1 0.001358500 -0.001932655 0.000086765 6 1 0.001389841 0.001944870 0.000065877 7 6 -0.002997283 -0.003087787 -0.003196657 8 1 -0.002100612 0.000752536 0.002882374 9 6 -0.002947909 0.003127199 -0.003142741 10 1 -0.002109141 -0.000755037 0.002887559 11 1 0.000720705 0.000670167 -0.000661349 12 1 0.000696801 -0.000672284 -0.000658758 13 6 0.000711669 0.000010613 -0.003251715 14 1 -0.001064106 -0.000437127 -0.001856114 15 1 -0.000390506 0.000104918 0.001107167 16 6 0.000708239 0.000024490 -0.003320574 17 1 -0.000391922 -0.000102210 0.001100918 18 1 -0.001063058 0.000458379 -0.001862785 19 6 -0.004124235 0.000169641 0.002829846 20 6 -0.004170190 -0.000177081 0.002841253 21 8 -0.001346984 -0.000020423 -0.007585543 22 8 0.001840083 -0.001538228 -0.001514436 23 8 0.001828033 0.001510749 -0.001528518 ------------------------------------------------------------------- Cartesian Forces: Max 0.043289646 RMS 0.012816497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003466 at pt 29 Maximum DWI gradient std dev = 0.002300510 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.85708 # OF POINTS ALONG THE PATH = 75 # 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 0.121254 0.753219 -0.990416 2 6 0 -1.298019 1.322395 0.070365 3 6 0 -1.308551 -1.319333 0.065071 4 6 0 0.119060 -0.750835 -0.992875 5 1 0 -0.043440 1.287486 -1.941592 6 1 0 -0.047296 -1.282432 -1.945059 7 6 0 -2.385649 0.682659 -0.669305 8 1 0 -3.054404 1.291716 -1.289855 9 6 0 -2.390393 -0.668300 -0.672676 10 1 0 -3.063186 -1.269450 -1.296591 11 1 0 -1.270965 -2.425135 0.014627 12 1 0 -1.254727 2.428453 0.026858 13 6 0 -1.034493 -0.764031 1.441703 14 1 0 -1.794113 -1.145298 2.173424 15 1 0 -0.034915 -1.148148 1.785527 16 6 0 -1.028079 0.758641 1.444816 17 1 0 -0.025186 1.132796 1.789907 18 1 0 -1.784231 1.143196 2.178371 19 6 0 1.354221 1.138352 -0.227625 20 6 0 1.349517 -1.141867 -0.229417 21 8 0 2.008247 -0.003376 0.268578 22 8 0 1.828931 2.213447 0.104978 23 8 0 1.819799 -2.219078 0.102655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.861062 0.000000 3 C 2.730177 2.641754 0.000000 4 C 1.504058 2.727063 1.865613 0.000000 5 H 1.103314 2.371320 3.524586 2.254157 0.000000 6 H 2.254690 3.522976 2.373341 1.103142 2.569923 7 C 2.528370 1.462639 2.389021 2.903992 2.733217 8 H 3.234879 2.221717 3.420731 3.785641 3.080695 9 C 2.903454 2.389196 1.462360 2.531144 3.308087 10 H 3.784916 3.420825 2.221566 3.238501 4.009091 11 H 3.612523 3.748042 1.107590 2.398022 4.372318 12 H 2.394698 1.107760 3.748368 3.610404 2.577560 13 C 3.090793 2.510615 1.509498 2.694073 4.078921 14 H 4.157268 3.280011 2.170532 3.720387 5.090840 15 H 3.368300 3.262023 2.147423 2.810887 4.452393 16 C 2.692833 1.509901 2.510047 3.088169 3.566084 17 H 2.809932 2.147760 3.261138 3.363443 3.734748 18 H 3.718086 2.170761 3.279688 4.155318 4.474960 19 C 1.500128 2.675265 3.635415 2.383329 2.216614 20 C 2.383087 3.629312 2.680213 1.499933 3.282321 21 O 2.391285 3.567681 3.574116 2.391441 3.280335 22 O 2.499662 3.251613 4.725031 3.593871 2.924316 23 O 3.593662 4.718460 3.255385 2.499688 4.466161 6 7 8 9 10 6 H 0.000000 7 C 3.310140 0.000000 8 H 4.012260 1.096935 0.000000 9 C 2.736096 1.350972 2.159510 0.000000 10 H 3.084845 2.159461 2.561190 1.096951 0.000000 11 H 2.577500 3.371745 4.324038 2.193621 2.503389 12 H 4.372301 2.193496 2.502947 3.371790 4.323948 13 C 3.565593 2.893940 3.970837 2.513609 3.445185 14 H 4.475720 3.431100 4.418333 2.946754 3.696886 15 H 3.733023 3.860571 4.952598 3.438211 4.322568 16 C 4.076661 2.513618 3.445082 2.894103 3.971162 17 H 4.447896 3.438333 4.322771 3.860371 4.952444 18 H 5.089527 2.946702 3.696483 3.431824 4.419496 19 C 3.282381 3.793331 4.537380 4.181411 5.143314 20 C 2.216815 4.180175 5.142118 3.795744 4.541705 21 O 3.280461 4.544952 5.453110 4.547100 5.456384 22 O 4.465875 4.550331 5.161599 5.168356 6.166666 23 O 2.925146 5.167378 6.166248 4.553215 5.167516 11 12 13 14 15 11 H 0.000000 12 H 4.853631 0.000000 13 C 2.202665 3.498892 0.000000 14 H 2.563604 4.203615 1.121518 0.000000 15 H 2.508905 4.168086 1.124685 1.801458 0.000000 16 C 3.498695 2.202328 1.522689 2.177765 2.176765 17 H 4.166828 2.509749 2.176672 2.909623 2.280970 18 H 4.204546 2.561497 2.177682 2.288521 2.909414 19 C 4.432689 2.921597 3.480182 4.570787 3.348218 20 C 2.928013 4.426619 2.935798 3.956775 2.444728 21 O 4.084439 4.076668 3.348594 4.403449 2.790367 22 O 5.579781 3.092131 4.341820 5.355938 4.195055 23 O 3.098876 5.572971 3.472347 4.301331 2.723768 16 17 18 19 20 16 C 0.000000 17 H 1.124667 0.000000 18 H 1.121495 1.801459 0.000000 19 C 2.935403 2.444018 3.954582 0.000000 20 C 3.473896 3.337899 4.565012 2.280225 0.000000 21 O 3.344172 2.782117 4.398275 1.406240 1.406445 22 O 3.474785 2.728468 4.301085 1.221394 3.405846 23 O 4.333430 4.181608 5.348132 3.405611 1.221401 21 22 23 21 O 0.000000 22 O 2.230072 0.000000 23 O 2.229883 4.432534 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): 1.2430962 0.9006844 0.6835398 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 472.7970212752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000144 0.000002 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) = -0.954776905326E-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=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=6.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=7.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.73D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.94D-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 -0.038000541 0.011956392 0.037407677 2 6 0.044648039 -0.014134574 -0.029706102 3 6 0.044813741 0.014006194 -0.029520138 4 6 -0.038041507 -0.011877066 0.037191235 5 1 0.001078440 -0.001992087 0.000381517 6 1 0.001108094 0.002005636 0.000361800 7 6 -0.002394401 -0.002533284 -0.002767726 8 1 -0.002115682 0.000789584 0.003086495 9 6 -0.002345983 0.002563029 -0.002715556 10 1 -0.002124099 -0.000793113 0.003091577 11 1 0.000879420 0.000754381 -0.000766549 12 1 0.000855025 -0.000756876 -0.000765185 13 6 0.001023064 0.000041836 -0.004207043 14 1 -0.001168268 -0.000459306 -0.002112103 15 1 -0.000448282 0.000071276 0.001174172 16 6 0.001019389 0.000000691 -0.004275140 17 1 -0.000449288 -0.000067649 0.001167749 18 1 -0.001166934 0.000483373 -0.002118584 19 6 -0.004927100 0.000159042 0.003663748 20 6 -0.004977429 -0.000166583 0.003672705 21 8 -0.001278411 -0.000022261 -0.008488928 22 8 0.002013463 -0.001715231 -0.001871572 23 8 0.001999247 0.001686599 -0.001884049 ------------------------------------------------------------------- Cartesian Forces: Max 0.044813741 RMS 0.013414415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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 = 0.001800989 at pt 47 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12239 # OF POINTS ALONG THE PATH = 76 # 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 0.107816 0.757305 -0.977046 2 6 0 -1.282259 1.317341 0.059764 3 6 0 -1.292722 -1.314320 0.054529 4 6 0 0.105600 -0.754896 -0.979576 5 1 0 -0.039552 1.279293 -1.939766 6 1 0 -0.043291 -1.274183 -1.943314 7 6 0 -2.386380 0.681827 -0.670191 8 1 0 -3.063304 1.295162 -1.276783 9 6 0 -2.391106 -0.667460 -0.673544 10 1 0 -3.072121 -1.272912 -1.283499 11 1 0 -1.267010 -2.421929 0.011238 12 1 0 -1.250875 2.425240 0.023473 13 6 0 -1.034085 -0.764009 1.440071 14 1 0 -1.799194 -1.147249 2.164205 15 1 0 -0.036859 -1.147938 1.790514 16 6 0 -1.027673 0.758635 1.443161 17 1 0 -0.027133 1.132604 1.794866 18 1 0 -1.789306 1.145251 2.169128 19 6 0 1.352371 1.138407 -0.226205 20 6 0 1.347649 -1.141925 -0.227995 21 8 0 2.007923 -0.003382 0.266247 22 8 0 1.829476 2.212976 0.104443 23 8 0 1.820341 -2.218615 0.102116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.822341 0.000000 3 C 2.705048 2.631687 0.000000 4 C 1.512205 2.701952 1.826919 0.000000 5 H 1.104997 2.354546 3.503495 2.254099 0.000000 6 H 2.254651 3.501908 2.356707 1.104817 2.553482 7 C 2.514135 1.468262 2.388704 2.893070 2.734298 8 H 3.230346 2.226875 3.422974 3.785898 3.095621 9 C 2.892522 2.388873 1.467980 2.516911 3.304992 10 H 3.785194 3.423064 2.226723 3.233979 4.017575 11 H 3.601997 3.739616 1.108753 2.375872 4.360289 12 H 2.372569 1.108937 3.739923 3.599916 2.575811 13 C 3.075840 2.509752 1.513097 2.674632 4.072773 14 H 4.139018 3.281782 2.176042 3.696693 5.082030 15 H 3.363075 3.259466 2.149074 2.801460 4.450444 16 C 2.673339 1.513523 2.509122 3.073229 3.562536 17 H 2.800457 2.149429 3.258515 3.358244 3.737532 18 H 3.694318 2.176264 3.281404 4.137096 4.467954 19 C 1.502636 2.656138 3.618176 2.388849 2.212146 20 C 2.388584 3.612092 2.661033 1.502448 3.273650 21 O 2.394750 3.551372 3.557757 2.394928 3.271683 22 O 2.500542 3.238373 4.710885 3.599321 2.922982 23 O 3.599088 4.704350 3.242095 2.500574 4.456888 6 7 8 9 10 6 H 0.000000 7 C 3.307096 0.000000 8 H 4.020730 1.096522 0.000000 9 C 2.737273 1.349299 2.160470 0.000000 10 H 3.099865 2.160415 2.568098 1.096540 0.000000 11 H 2.575865 3.369070 4.324631 2.193326 2.501001 12 H 4.360302 2.193178 2.500528 3.369087 4.324516 13 C 3.562197 2.893501 3.967267 2.513602 3.439536 14 H 4.468895 3.424048 4.404968 2.938260 3.677336 15 H 3.735968 3.863076 4.953425 3.441645 4.321804 16 C 4.070574 2.513611 3.439440 2.893637 3.967572 17 H 4.445996 3.441765 4.322012 3.862854 4.953260 18 H 5.080788 2.938195 3.676934 3.424743 4.406105 19 C 3.273672 3.792604 4.541637 4.180297 5.148636 20 C 2.212358 4.179064 5.147412 3.794986 4.545945 21 O 3.271785 4.544923 5.457518 4.547050 5.460793 22 O 4.456551 4.551694 5.166185 5.168703 6.172800 23 O 2.923844 5.167739 6.172356 4.554561 5.172086 11 12 13 14 15 11 H 0.000000 12 H 4.847211 0.000000 13 C 2.201027 3.496435 0.000000 14 H 2.557987 4.200722 1.120997 0.000000 15 H 2.510408 4.166998 1.124576 1.801519 0.000000 16 C 3.496237 2.200660 1.522661 2.178886 2.176555 17 H 4.165733 2.511232 2.176458 2.911072 2.280567 18 H 4.201673 2.555800 2.178797 2.292526 2.910865 19 C 4.426458 2.914646 3.477188 4.568440 3.350298 20 C 2.920973 4.420432 2.932221 3.952881 2.447709 21 O 4.079165 4.071474 3.348168 4.405090 2.795449 22 O 5.574878 3.088717 4.341236 5.357330 4.197832 23 O 3.095373 5.568118 3.471852 4.301287 2.728778 16 17 18 19 20 16 C 0.000000 17 H 1.124557 0.000000 18 H 1.120975 1.801523 0.000000 19 C 2.931829 2.446997 3.950671 0.000000 20 C 3.470885 3.339981 4.562659 2.280337 0.000000 21 O 3.343746 2.787220 4.399916 1.405682 1.405886 22 O 3.474274 2.733448 4.300994 1.221334 3.405589 23 O 4.332852 4.184404 5.349550 3.405347 1.221341 21 22 23 21 O 0.000000 22 O 2.229410 0.000000 23 O 2.229211 4.431602 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): 1.2469203 0.9036764 0.6846786 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 473.1951230228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000162 0.000002 0.000140 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) = -0.104359467403 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=9.78D-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=6.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.03D-07 Max=6.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.65D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038727707 0.011444511 0.038861301 2 6 0.045322026 -0.014712959 -0.030873611 3 6 0.045566747 0.014612952 -0.030733590 4 6 -0.038826746 -0.011389692 0.038686178 5 1 0.000808462 -0.002025907 0.000646718 6 1 0.000835494 0.002040000 0.000629482 7 6 -0.001797753 -0.002068822 -0.002322656 8 1 -0.002094162 0.000815795 0.003255567 9 6 -0.001747110 0.002089228 -0.002272521 10 1 -0.002102124 -0.000820612 0.003260844 11 1 0.001019646 0.000819003 -0.000861588 12 1 0.000994373 -0.000820840 -0.000860990 13 6 0.001306561 0.000071627 -0.005127840 14 1 -0.001254933 -0.000470935 -0.002342397 15 1 -0.000503559 0.000033104 0.001219387 16 6 0.001300695 -0.000021775 -0.005191265 17 1 -0.000504090 -0.000028395 0.001212514 18 1 -0.001253155 0.000497036 -0.002347588 19 6 -0.005682319 0.000143936 0.004460937 20 6 -0.005739026 -0.000152728 0.004469655 21 8 -0.001208402 -0.000024659 -0.009313901 22 8 0.002151473 -0.001868841 -0.002221675 23 8 0.002135608 0.001838973 -0.002232962 ------------------------------------------------------------------- Cartesian Forces: Max 0.045566747 RMS 0.013778398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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 = 0.001495055 at pt 47 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38771 # OF POINTS ALONG THE PATH = 77 # 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 0.094515 0.761120 -0.963545 2 6 0 -1.266703 1.312243 0.049069 3 6 0 -1.277064 -1.309250 0.043871 4 6 0 0.092251 -0.758699 -0.966123 5 1 0 -0.036783 1.271131 -1.936926 6 1 0 -0.040419 -1.265965 -1.940541 7 6 0 -2.386895 0.681161 -0.670905 8 1 0 -3.071895 1.298633 -1.263321 9 6 0 -2.391603 -0.666789 -0.674242 10 1 0 -3.080744 -1.276405 -1.270016 11 1 0 -1.262601 -2.418556 0.007547 12 1 0 -1.246572 2.421864 0.019785 13 6 0 -1.033595 -0.763978 1.438162 14 1 0 -1.804508 -1.149192 2.154276 15 1 0 -0.038986 -1.147895 1.795557 16 6 0 -1.027186 0.758622 1.441232 17 1 0 -0.029262 1.132581 1.799879 18 1 0 -1.794612 1.147303 2.159183 19 6 0 1.350307 1.138455 -0.224546 20 6 0 1.345565 -1.141977 -0.226332 21 8 0 2.007623 -0.003389 0.263757 22 8 0 1.830044 2.212479 0.103828 23 8 0 1.820904 -2.218126 0.101499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.783826 0.000000 3 C 2.680027 2.621518 0.000000 4 C 1.519823 2.676971 1.788356 0.000000 5 H 1.106716 2.336358 3.481410 2.253734 0.000000 6 H 2.254285 3.479867 2.338601 1.106530 2.537100 7 C 2.499885 1.473587 2.388382 2.882103 2.733843 8 H 3.225669 2.231877 3.425087 3.785864 3.109085 9 C 2.881563 2.388544 1.473309 2.502634 3.300770 10 H 3.785195 3.425175 2.231734 3.229283 4.024973 11 H 3.590978 3.731032 1.109995 2.353462 4.347113 12 H 2.350217 1.110190 3.731316 3.588933 2.572254 13 C 3.060514 2.508906 1.516788 2.654834 4.065282 14 H 4.120241 3.283259 2.181198 3.672475 5.071562 15 H 3.357797 3.257266 2.151110 2.792055 4.447821 16 C 2.653520 1.517228 2.508217 3.057901 3.557458 17 H 2.791023 2.151482 3.256242 3.352980 3.739379 18 H 3.670063 2.181393 3.282843 4.118329 4.459081 19 C 1.505163 2.637008 3.600887 2.394125 2.207683 20 C 2.393823 3.594855 2.641812 1.504987 3.264981 21 O 2.398067 3.535277 3.541580 2.398280 3.262974 22 O 2.501557 3.225409 4.696838 3.604527 2.921618 23 O 3.604254 4.690370 3.229054 2.501597 4.447593 6 7 8 9 10 6 H 0.000000 7 C 3.302911 0.000000 8 H 4.028105 1.096108 0.000000 9 C 2.736895 1.347962 2.161641 0.000000 10 H 3.113405 2.161579 2.575061 1.096127 0.000000 11 H 2.572400 3.366390 4.325060 2.192754 2.498464 12 H 4.347155 2.192587 2.497962 3.366384 4.324924 13 C 3.557249 2.892752 3.963211 2.513142 3.433312 14 H 4.460176 3.416287 4.390682 2.928806 3.656602 15 H 3.737963 3.865431 4.953864 3.444731 4.320479 16 C 4.063132 2.513152 3.433228 2.892863 3.963496 17 H 4.443409 3.444850 4.320693 3.865186 4.953687 18 H 5.070383 2.928735 3.656213 3.416961 4.391800 19 C 3.264964 3.791443 4.545392 4.178879 5.153521 20 C 2.207903 4.177647 5.152269 3.793791 4.549676 21 O 3.263050 4.544666 5.461568 4.546771 5.464843 22 O 4.447206 4.552771 5.170418 5.168934 6.178640 23 O 2.922509 5.167983 6.178172 4.555616 5.176297 11 12 13 14 15 11 H 0.000000 12 H 4.840462 0.000000 13 C 2.199257 3.493814 0.000000 14 H 2.552135 4.197592 1.120499 0.000000 15 H 2.511731 4.165909 1.124441 1.801596 0.000000 16 C 3.493613 2.198866 1.522616 2.180004 2.176440 17 H 4.164631 2.512533 2.176341 2.912660 2.280501 18 H 4.198562 2.549878 2.179911 2.296522 2.912452 19 C 4.419671 2.906994 3.473735 4.565631 3.352365 20 C 2.913225 4.413695 2.928109 3.948456 2.450520 21 O 4.073455 4.065852 3.347645 4.406730 2.800877 22 O 5.569579 3.084877 4.340526 5.358651 4.200873 23 O 3.091441 5.562876 3.471222 4.301178 2.733939 16 17 18 19 20 16 C 0.000000 17 H 1.124422 0.000000 18 H 1.120478 1.801604 0.000000 19 C 2.927723 2.449804 3.946234 0.000000 20 C 3.467418 3.342049 4.559846 2.280438 0.000000 21 O 3.343227 2.792668 4.401559 1.405102 1.405308 22 O 3.473630 2.738573 4.300838 1.221271 3.405305 23 O 4.332151 4.187463 5.350900 3.405056 1.221277 21 22 23 21 O 0.000000 22 O 2.228718 0.000000 23 O 2.228508 4.430614 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): 1.2509177 0.9067624 0.6858372 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 473.6154582363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000177 0.000002 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) = -0.113395720376 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=5.90D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.97D-05 Max=5.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-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=5.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.67D-08 Max=8.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.58D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038486329 0.010765730 0.039495674 2 6 0.044993298 -0.014859060 -0.031260910 3 6 0.045352371 0.014807461 -0.031198274 4 6 -0.038673487 -0.010752432 0.039392712 5 1 0.000564261 -0.002035922 0.000869126 6 1 0.000587741 0.002049480 0.000855972 7 6 -0.001229495 -0.001677402 -0.001868548 8 1 -0.002041889 0.000831239 0.003389021 9 6 -0.001172437 0.001689208 -0.001821198 10 1 -0.002048839 -0.000837692 0.003394824 11 1 0.001135644 0.000858058 -0.000942864 12 1 0.001108820 -0.000857923 -0.000942344 13 6 0.001545472 0.000098928 -0.005977863 14 1 -0.001323428 -0.000471551 -0.002540255 15 1 -0.000555748 -0.000007635 0.001243116 16 6 0.001534695 -0.000041649 -0.006031359 17 1 -0.000555705 0.000013581 0.001235433 18 1 -0.001320956 0.000498743 -0.002542607 19 6 -0.006354301 0.000128829 0.005203142 20 6 -0.006420014 -0.000140554 0.005214901 21 8 -0.001136501 -0.000027936 -0.010047752 22 8 0.002256789 -0.001994094 -0.002554643 23 8 0.002240039 0.001962594 -0.002565305 ------------------------------------------------------------------- Cartesian Forces: Max 0.045352371 RMS 0.013843296 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= -0.0026658654 Current lowest Hessian eigenvalue = 0.0002720063 Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005539 at pt 28 Maximum DWI gradient std dev = 0.001350994 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 = 2.65303 # OF POINTS ALONG THE PATH = 78 # 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 0.081406 0.764689 -0.949910 2 6 0 -1.251366 1.307149 0.038327 3 6 0 -1.261580 -1.304163 0.033133 4 6 0 0.079060 -0.762272 -0.952508 5 1 0 -0.034925 1.262913 -1.933229 6 1 0 -0.038474 -1.257697 -1.936891 7 6 0 -2.387223 0.680621 -0.671465 8 1 0 -3.080271 1.302166 -1.249311 9 6 0 -2.391910 -0.666245 -0.674785 10 1 0 -3.089147 -1.279967 -1.255981 11 1 0 -1.257750 -2.415061 0.003537 12 1 0 -1.241835 2.418377 0.015778 13 6 0 -1.033029 -0.763937 1.435964 14 1 0 -1.810102 -1.151126 2.143562 15 1 0 -0.041330 -1.148023 1.800683 16 6 0 -1.026625 0.758603 1.439018 17 1 0 -0.031604 1.132736 1.804971 18 1 0 -1.800193 1.149349 2.148470 19 6 0 1.348019 1.138500 -0.222633 20 6 0 1.343252 -1.142026 -0.224413 21 8 0 2.007341 -0.003397 0.261075 22 8 0 1.830639 2.211950 0.103127 23 8 0 1.821495 -2.217606 0.100795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.745611 0.000000 3 C 2.655209 2.611338 0.000000 4 C 1.526965 2.652224 1.749986 0.000000 5 H 1.108457 2.317050 3.458489 2.253039 0.000000 6 H 2.253563 3.457025 2.319298 1.108273 2.520615 7 C 2.485705 1.478686 2.388074 2.871146 2.732109 8 H 3.220982 2.236723 3.427135 3.785680 3.121445 9 C 2.870637 2.388232 1.478422 2.488382 3.295559 10 H 3.785064 3.427221 2.236604 3.224537 4.031523 11 H 3.579555 3.722378 1.111299 2.330835 4.332881 12 H 2.327703 1.111497 3.722633 3.577551 2.567169 13 C 3.044841 2.508079 1.520531 2.634681 4.056575 14 H 4.100941 3.284405 2.185911 3.647710 5.059552 15 H 3.352505 3.255450 2.153514 2.782689 4.444632 16 C 2.633391 1.520970 2.507334 3.042203 3.551035 17 H 2.781654 2.153897 3.254340 3.347684 3.740468 18 H 3.645317 2.186050 3.283972 4.099018 4.448520 19 C 1.507639 2.617890 3.583578 2.399147 2.203214 20 C 2.398784 3.577644 2.622550 1.507486 3.256249 21 O 2.401180 3.519421 3.525592 2.401446 3.254130 22 O 2.502651 3.212728 4.682923 3.609486 2.920230 23 O 3.609151 4.676567 3.216257 2.502703 4.438194 6 7 8 9 10 6 H 0.000000 7 C 3.297726 0.000000 8 H 4.034624 1.095692 0.000000 9 C 2.735212 1.346879 2.162999 0.000000 10 H 3.125817 2.162929 2.582157 1.095711 0.000000 11 H 2.567369 3.363716 4.325389 2.191984 2.495764 12 H 4.332956 2.191806 2.495241 3.363695 4.325238 13 C 3.550928 2.891686 3.958622 2.512243 3.426438 14 H 4.449732 3.407747 4.375335 2.918337 3.634481 15 H 3.739184 3.867644 4.953893 3.447503 4.318541 16 C 4.054462 2.512259 3.426374 2.891774 3.958887 17 H 4.440241 3.447620 4.318764 3.867372 4.953699 18 H 5.058427 2.918277 3.634125 3.408413 4.376444 19 C 3.256194 3.789873 4.548693 4.177154 5.158026 20 C 2.203435 4.175924 5.156748 3.792180 4.552946 21 O 3.254179 4.544195 5.465305 4.546274 5.468572 22 O 4.437759 4.553605 5.174344 5.169049 6.184250 23 O 2.921143 5.168115 6.183760 4.556426 5.180194 11 12 13 14 15 11 H 0.000000 12 H 4.833480 0.000000 13 C 2.197398 3.491081 0.000000 14 H 2.546043 4.194251 1.120024 0.000000 15 H 2.512927 4.164889 1.124281 1.801702 0.000000 16 C 3.490870 2.196993 1.522557 2.181119 2.176425 17 H 4.163588 2.513711 2.176324 2.914399 2.280783 18 H 4.195236 2.543731 2.181025 2.300501 2.914184 19 C 4.412367 2.898667 3.469813 4.562345 3.354442 20 C 2.904787 4.406454 2.923442 3.943479 2.453185 21 O 4.067342 4.059840 3.347034 4.408391 2.806709 22 O 5.563928 3.080639 4.339695 5.359911 4.204210 23 O 3.087101 5.557297 3.470466 4.301020 2.739296 16 17 18 19 20 16 C 0.000000 17 H 1.124261 0.000000 18 H 1.120005 1.801715 0.000000 19 C 2.923070 2.452462 3.941254 0.000000 20 C 3.463482 3.344125 4.556558 2.280532 0.000000 21 O 3.342625 2.798519 4.403226 1.404495 1.404703 22 O 3.472863 2.743888 4.300638 1.221203 3.404995 23 O 4.331333 4.190821 5.352194 3.404736 1.221207 21 22 23 21 O 0.000000 22 O 2.227989 0.000000 23 O 2.227768 4.429566 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): 1.2550837 0.9099367 0.6870096 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 474.0571294738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000192 0.000002 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) = -0.122371100194 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=5.87D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.80D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.35D-08 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.63D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037020191 0.009836061 0.039076750 2 6 0.043388684 -0.014454964 -0.030676397 3 6 0.043892112 0.014471844 -0.030720300 4 6 -0.037318786 -0.009880140 0.039074324 5 1 0.000356571 -0.002018999 0.001036704 6 1 0.000375632 0.002030635 0.001029380 7 6 -0.000708312 -0.001340579 -0.001403148 8 1 -0.001961609 0.000833574 0.003481681 9 6 -0.000639696 0.001344821 -0.001359875 10 1 -0.001966703 -0.000842109 0.003488347 11 1 0.001221265 0.000863673 -0.001006391 12 1 0.001192017 -0.000860119 -0.001005071 13 6 0.001719507 0.000121735 -0.006718873 14 1 -0.001371887 -0.000459082 -0.002695693 15 1 -0.000604072 -0.000049562 0.001243988 16 6 0.001700365 -0.000056652 -0.006756028 17 1 -0.000603319 0.000056884 0.001235091 18 1 -0.001368405 0.000486220 -0.002693233 19 6 -0.006901509 0.000118497 0.005873158 20 6 -0.006979165 -0.000135409 0.005892144 21 8 -0.001051113 -0.000032379 -0.010667689 22 8 0.002332625 -0.002082655 -0.002859087 23 8 0.002315988 0.002048706 -0.002869778 ------------------------------------------------------------------- Cartesian Forces: Max 0.043892112 RMS 0.013522815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006937 at pt 19 Maximum DWI gradient std dev = 0.001363451 at pt 36 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 = 2.91835 # OF POINTS ALONG THE PATH = 79 # 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 0.068574 0.768007 -0.936129 2 6 0 -1.236285 1.302119 0.027581 3 6 0 -1.246291 -1.299113 0.022350 4 6 0 0.066100 -0.765617 -0.938707 5 1 0 -0.033787 1.254518 -1.928796 6 1 0 -0.037267 -1.249260 -1.932477 7 6 0 -2.387386 0.680176 -0.671873 8 1 0 -3.088576 1.305815 -1.234486 9 6 0 -2.392045 -0.665800 -0.675179 10 1 0 -3.097469 -1.283657 -1.241126 11 1 0 -1.252429 -2.411494 -0.000850 12 1 0 -1.236645 2.414835 0.011402 13 6 0 -1.032394 -0.763888 1.433443 14 1 0 -1.816075 -1.153047 2.131904 15 1 0 -0.043953 -1.148337 1.805956 16 6 0 -1.025999 0.758579 1.436487 17 1 0 -0.034222 1.133084 1.810202 18 1 0 -1.806148 1.151384 2.136836 19 6 0 1.345478 1.138544 -0.220422 20 6 0 1.340680 -1.142078 -0.222194 21 8 0 2.007077 -0.003406 0.258145 22 8 0 1.831273 2.211385 0.102323 23 8 0 1.822125 -2.217050 0.099988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.707826 0.000000 3 C 2.630691 2.601256 0.000000 4 C 1.533628 2.627823 1.711905 0.000000 5 H 1.110206 2.296884 3.434845 2.251932 0.000000 6 H 2.252393 3.433512 2.299037 1.110033 2.503782 7 C 2.471697 1.483605 2.387808 2.860265 2.729314 8 H 3.216496 2.241385 3.429184 3.785538 3.133119 9 C 2.859815 2.387961 1.483369 2.474245 3.289461 10 H 3.784993 3.429265 2.241310 3.219936 4.037495 11 H 3.567776 3.713757 1.112641 2.308031 4.317604 12 H 2.305093 1.112834 3.713977 3.565828 2.560776 13 C 3.028812 2.507270 1.524270 2.614151 4.046705 14 H 4.081076 3.285144 2.190024 3.622339 5.046008 15 H 3.347247 3.254075 2.156293 2.773402 4.440966 16 C 2.612946 1.524688 2.506473 3.026120 3.543384 17 H 2.772397 2.156680 3.252861 3.342399 3.740969 18 H 3.620038 2.190074 3.284726 4.079114 4.436357 19 C 1.509973 2.598800 3.566283 2.403866 2.198718 20 C 2.403411 3.560511 2.603244 1.509857 3.247356 21 O 2.403989 3.503848 3.509823 2.404332 3.245028 22 O 2.503763 3.200354 4.669195 3.614155 2.918816 23 O 3.613730 4.663010 3.203718 2.503830 4.428561 6 7 8 9 10 6 H 0.000000 7 C 3.291642 0.000000 8 H 4.040555 1.095274 0.000000 9 C 2.732435 1.345988 2.164543 0.000000 10 H 3.137512 2.164464 2.589497 1.095293 0.000000 11 H 2.560975 3.361075 4.325701 2.191094 2.492885 12 H 4.317727 2.190916 2.492350 3.361049 4.325545 13 C 3.543343 2.890273 3.953403 2.510888 3.418773 14 H 4.437635 3.398275 4.358652 2.906694 3.610590 15 H 3.739801 3.869726 4.953471 3.449987 4.315898 16 C 4.044617 2.510917 3.418741 2.890341 3.953647 17 H 4.436577 3.450103 4.316137 3.869423 4.953254 18 H 5.044932 2.906669 3.610302 3.398950 4.359767 19 C 3.247264 3.787900 4.551608 4.175109 5.162235 20 C 2.198930 4.173883 5.160933 3.790155 4.555813 21 O 3.245044 4.543515 5.468792 4.545562 5.472042 22 O 4.428082 4.554236 5.178033 5.169053 6.189723 23 O 2.919738 5.168140 6.189215 4.557026 5.183841 11 12 13 14 15 11 H 0.000000 12 H 4.826371 0.000000 13 C 2.195499 3.488295 0.000000 14 H 2.539690 4.190711 1.119575 0.000000 15 H 2.514066 4.164029 1.124092 1.801855 0.000000 16 C 3.488061 2.195091 1.522483 2.182232 2.176522 17 H 4.162688 2.514834 2.176419 2.916314 2.281445 18 H 4.191707 2.537344 2.182138 2.304458 2.916081 19 C 4.404555 2.889641 3.465371 4.558536 3.356568 20 C 2.895622 4.398728 2.918157 3.937893 2.455736 21 O 4.060830 4.053456 3.346348 4.410118 2.813060 22 O 5.557956 3.076001 4.338746 5.361133 4.207917 23 O 3.082346 5.551421 3.469590 4.300846 2.744944 16 17 18 19 20 16 C 0.000000 17 H 1.124073 0.000000 18 H 1.119561 1.801873 0.000000 19 C 2.917812 2.455002 3.935680 0.000000 20 C 3.459030 3.346244 4.552748 2.280628 0.000000 21 O 3.341955 2.804887 4.404964 1.403848 1.404059 22 O 3.471980 2.749483 4.300427 1.221126 3.404659 23 O 4.330405 4.194550 5.353453 3.404389 1.221128 21 22 23 21 O 0.000000 22 O 2.227215 0.000000 23 O 2.226979 4.428444 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): 1.2594274 0.9131985 0.6881891 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 474.5203267390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000209 0.000002 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) = -0.131011901315 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.74D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034053251 0.008564467 0.037337205 2 6 0.040206060 -0.013372055 -0.028913600 3 6 0.040865414 0.013472363 -0.029081618 4 6 -0.034467714 -0.008675199 0.037452080 5 1 0.000194447 -0.001967207 0.001136625 6 1 0.000208415 0.001975257 0.001136686 7 6 -0.000256214 -0.001042332 -0.000918470 8 1 -0.001853556 0.000817595 0.003522874 9 6 -0.000170198 0.001040324 -0.000881217 10 1 -0.001855633 -0.000828770 0.003530690 11 1 0.001268214 0.000826053 -0.001046918 12 1 0.001235636 -0.000817793 -0.001043817 13 6 0.001800477 0.000136225 -0.007304146 14 1 -0.001396417 -0.000429515 -0.002793478 15 1 -0.000647293 -0.000091497 0.001218517 16 6 0.001769015 -0.000062632 -0.007317986 17 1 -0.000645658 0.000100306 0.001208032 18 1 -0.001391610 0.000455250 -0.002783952 19 6 -0.007269996 0.000118287 0.006449208 20 6 -0.007362130 -0.000143073 0.006480278 21 8 -0.000927746 -0.000038233 -0.011135589 22 8 0.002382541 -0.002120892 -0.003120006 23 8 0.002367197 0.002083071 -0.003131398 ------------------------------------------------------------------- Cartesian Forces: Max 0.040865414 RMS 0.012722097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008425 at pt 19 Maximum DWI gradient std dev = 0.001560251 at pt 17 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 = 3.18366 # OF POINTS ALONG THE PATH = 80 # 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 0.056149 0.771033 -0.922176 2 6 0 -1.221531 1.297238 0.016879 3 6 0 -1.231253 -1.294176 0.011559 4 6 0 0.053495 -0.768699 -0.924686 5 1 0 -0.033180 1.245767 -1.923706 6 1 0 -0.036608 -1.240486 -1.927373 7 6 0 -2.387403 0.679805 -0.672119 8 1 0 -3.097026 1.309653 -1.218411 9 6 0 -2.392024 -0.665431 -0.675412 10 1 0 -3.105921 -1.287553 -1.225014 11 1 0 -1.246564 -2.407926 -0.005718 12 1 0 -1.230940 2.411317 0.006555 13 6 0 -1.031700 -0.763832 1.430523 14 1 0 -1.822603 -1.154945 2.119020 15 1 0 -0.046968 -1.148871 1.811479 16 6 0 -1.025321 0.758553 1.433568 17 1 0 -0.037227 1.133662 1.815672 18 1 0 -1.812648 1.153394 2.124017 19 6 0 1.342629 1.138595 -0.217828 20 6 0 1.337793 -1.142141 -0.219584 21 8 0 2.006838 -0.003419 0.254865 22 8 0 1.831971 2.210772 0.101386 23 8 0 1.822819 -2.216449 0.099047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.670683 0.000000 3 C 2.606598 2.591437 0.000000 4 C 1.539737 2.603907 1.674293 0.000000 5 H 1.111942 2.276115 3.410563 2.250251 0.000000 6 H 2.250607 3.409428 2.278051 1.111792 2.486258 7 C 2.458007 1.488354 2.387614 2.849550 2.725647 8 H 3.212535 2.245791 3.431306 3.785710 3.144627 9 C 2.849188 2.387758 1.488166 2.460358 3.282539 10 H 3.785257 3.431379 2.245782 3.215791 4.043219 11 H 3.555663 3.705317 1.113989 2.285108 4.301216 12 H 2.282470 1.114167 3.705496 3.553799 2.553242 13 C 3.012378 2.506478 1.527922 2.593199 4.035640 14 H 4.060538 3.285344 2.193279 3.596259 5.030814 15 H 3.342085 3.253250 2.159480 2.764276 4.436901 16 C 2.592154 1.528296 2.505636 3.009602 3.534546 17 H 2.763336 2.159858 3.251910 3.337180 3.741060 18 H 3.594147 2.193204 3.284981 4.058513 4.422568 19 C 1.512031 2.579763 3.549064 2.408171 2.194164 20 C 2.407588 3.543532 2.583899 1.511968 3.238163 21 O 2.406323 3.488655 3.494350 2.406771 3.235477 22 O 2.504809 3.188348 4.655756 3.618432 2.917365 23 O 3.617882 4.649818 3.191488 2.504899 4.418507 6 7 8 9 10 6 H 0.000000 7 C 3.284725 0.000000 8 H 4.046232 1.094855 0.000000 9 C 2.728750 1.345248 2.166295 0.000000 10 H 3.149001 2.166208 2.597229 1.094873 0.000000 11 H 2.553364 3.358524 4.326110 2.190173 2.489805 12 H 4.301415 2.190009 2.489273 3.358508 4.325963 13 C 3.534526 2.888447 3.947374 2.509009 3.410066 14 H 4.423843 3.387590 4.340143 2.893565 3.584279 15 H 3.739988 3.871686 4.952517 3.452192 4.312391 16 C 4.033563 2.509062 3.410083 2.888495 3.947595 17 H 4.432489 3.452306 4.312656 3.871344 4.952265 18 H 5.029785 2.893615 3.584114 3.388304 4.341288 19 C 3.238034 3.785500 4.554225 4.172712 5.166257 20 C 2.194354 4.171494 5.164936 3.787686 4.558357 21 O 3.235455 4.542626 5.472123 4.544630 5.475340 22 O 4.417989 4.554700 5.181592 5.168954 6.195191 23 O 2.918279 5.168071 6.194672 4.557449 5.187337 11 12 13 14 15 11 H 0.000000 12 H 4.819284 0.000000 13 C 2.193627 3.485535 0.000000 14 H 2.533040 4.186980 1.119162 0.000000 15 H 2.515244 4.163470 1.123869 1.802082 0.000000 16 C 3.485266 2.193235 1.522401 2.183340 2.176754 17 H 4.162067 2.516000 2.176649 2.918442 2.282558 18 H 4.187985 2.530692 2.183247 2.308365 2.918173 19 C 4.396217 2.879832 3.460308 4.554105 3.358804 20 C 2.885628 4.390511 2.912124 3.931581 2.458215 21 O 4.053910 4.046705 3.345612 4.411995 2.820146 22 O 5.551686 3.070934 4.337682 5.362351 4.212129 23 O 3.077134 5.545288 3.468602 4.300718 2.751044 16 17 18 19 20 16 C 0.000000 17 H 1.123850 0.000000 18 H 1.119154 1.802106 0.000000 19 C 2.911826 2.457468 3.929407 0.000000 20 C 3.453962 3.348466 4.548321 2.280741 0.000000 21 O 3.341247 2.811988 4.406861 1.403142 1.403357 22 O 3.470989 2.755512 4.300272 1.221031 3.404299 23 O 4.329374 4.198787 5.354714 3.404014 1.221030 21 22 23 21 O 0.000000 22 O 2.226381 0.000000 23 O 2.226127 4.427230 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): 1.2639765 0.9165522 0.6893656 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 475.0063693953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000231 0.000002 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) = -0.138985627498 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.67D-05 Max=5.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.76D-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 -0.029348805 0.006880038 0.034007560 2 6 0.035170692 -0.011492823 -0.025790474 3 6 0.035962142 0.011678988 -0.026076337 4 6 -0.029849539 -0.007052653 0.034232792 5 1 0.000087634 -0.001867233 0.001154515 6 1 0.000096319 0.001869926 0.001162719 7 6 0.000095677 -0.000769226 -0.000402088 8 1 -0.001715359 0.000774132 0.003494315 9 6 0.000204835 0.000762511 -0.000373508 10 1 -0.001712949 -0.000788545 0.003503399 11 1 0.001264180 0.000734178 -0.001056815 12 1 0.001227659 -0.000720573 -0.001051047 13 6 0.001746515 0.000135732 -0.007669869 14 1 -0.001389775 -0.000376463 -0.002810126 15 1 -0.000683284 -0.000131958 0.001160331 16 6 0.001698886 -0.000052605 -0.007654016 17 1 -0.000680589 0.000142325 0.001148043 18 1 -0.001383449 0.000399300 -0.002791355 19 6 -0.007383974 0.000134213 0.006897548 20 6 -0.007491401 -0.000169725 0.006945601 21 8 -0.000724085 -0.000045567 -0.011388491 22 8 0.002410753 -0.002086460 -0.003315065 23 8 0.002397917 0.002042487 -0.003327630 ------------------------------------------------------------------- Cartesian Forces: Max 0.035962142 RMS 0.011354994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009798 at pt 19 Maximum DWI gradient std dev = 0.001993655 at pt 36 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44896 # OF POINTS ALONG THE PATH = 81 # 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 0.044361 0.773672 -0.908011 2 6 0 -1.207251 1.292651 0.006284 3 6 0 -1.216599 -1.289488 0.000815 4 6 0 0.041475 -0.771425 -0.910401 5 1 0 -0.032873 1.236413 -1.918012 6 1 0 -0.036269 -1.231137 -1.921620 7 6 0 -2.387292 0.679497 -0.672157 8 1 0 -3.105970 1.313770 -1.200364 9 6 0 -2.391858 -0.665126 -0.675440 10 1 0 -3.114840 -1.291754 -1.206919 11 1 0 -1.240021 -2.404478 -0.011259 12 1 0 -1.224602 2.407955 0.001053 13 6 0 -1.030968 -0.763771 1.427066 14 1 0 -1.829991 -1.156769 2.104440 15 1 0 -0.050580 -1.149699 1.817415 16 6 0 -1.024614 0.758532 1.430125 17 1 0 -0.040824 1.134548 1.821538 18 1 0 -1.819997 1.155328 2.109563 19 6 0 1.339380 1.138665 -0.214683 20 6 0 1.334492 -1.142229 -0.216413 21 8 0 2.006657 -0.003435 0.251060 22 8 0 1.832782 2.210097 0.100258 23 8 0 1.823626 -2.215790 0.097916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.634567 0.000000 3 C 2.583141 2.582162 0.000000 4 C 1.545101 2.580705 1.637515 0.000000 5 H 1.113642 2.255048 3.385748 2.247715 0.000000 6 H 2.247924 3.384896 2.256622 1.113527 2.467555 7 C 2.444879 1.492895 2.387533 2.839162 2.721323 8 H 3.209636 2.249795 3.433585 3.786624 3.156727 9 C 2.838907 2.387662 1.492776 2.446960 3.274850 10 H 3.786276 3.433643 2.249876 3.212630 4.049173 11 H 3.543224 3.697316 1.115301 2.262201 4.283574 12 H 2.259988 1.115451 3.697452 3.541490 2.544708 13 C 2.995438 2.505707 1.531348 2.571759 4.023242 14 H 4.039141 3.284771 2.195245 3.569334 5.013689 15 H 3.337113 3.253177 2.163141 2.755458 4.432524 16 C 2.570957 1.531654 2.504830 2.992554 3.524478 17 H 2.754619 2.163492 3.251682 3.332116 3.740946 18 H 3.567527 2.195017 3.284515 4.037034 4.407012 19 C 1.513603 2.560833 3.532053 2.411850 2.189512 20 C 2.411104 3.526854 2.564555 1.513608 3.228478 21 O 2.407893 3.474042 3.479359 2.408473 3.225180 22 O 2.505668 3.176844 4.642813 3.622111 2.915844 23 O 3.621402 4.637216 3.179691 2.505785 4.407750 6 7 8 9 10 6 H 0.000000 7 C 3.277039 0.000000 8 H 4.052138 1.094442 0.000000 9 C 2.724359 1.344634 2.168301 0.000000 10 H 3.161024 2.168208 2.605547 1.094457 0.000000 11 H 2.544647 3.356176 4.326789 2.189340 2.486504 12 H 4.283900 2.189207 2.485999 3.356182 4.326667 13 C 3.524422 2.886065 3.940203 2.506448 3.399876 14 H 4.408189 3.375195 4.318960 2.878391 3.554455 15 H 3.739950 3.873519 4.950867 3.454087 4.307721 16 C 4.021170 2.506537 3.399972 2.886098 3.940396 17 H 4.428060 3.454200 4.308031 3.873123 4.950562 18 H 5.012718 2.878577 3.554497 3.375991 4.320171 19 C 3.228313 3.782618 4.556683 4.169903 5.170255 20 C 2.189662 4.168701 5.168926 3.784708 4.560703 21 O 3.225111 4.541533 5.475456 4.543476 5.478613 22 O 4.407203 4.555040 5.185199 5.168771 6.200858 23 O 2.916724 5.167932 6.200342 4.557734 5.190846 11 12 13 14 15 11 H 0.000000 12 H 4.812474 0.000000 13 C 2.191894 3.482938 0.000000 14 H 2.526069 4.183060 1.118803 0.000000 15 H 2.516603 4.163461 1.123599 1.802425 0.000000 16 C 3.482617 2.191538 1.522320 2.184425 2.177173 17 H 4.161962 2.517352 2.177065 2.920837 2.284272 18 H 4.184075 2.523764 2.184334 2.312124 2.920503 19 C 4.387317 2.869083 3.454439 4.548875 3.361253 20 C 2.874627 4.381788 2.905108 3.924350 2.460679 21 O 4.046571 4.039597 3.344887 4.414189 2.828360 22 O 5.545165 3.065385 4.336517 5.363622 4.217098 23 O 3.071393 5.538962 3.467521 4.300765 2.757875 16 17 18 19 20 16 C 0.000000 17 H 1.123581 0.000000 18 H 1.118802 1.802456 0.000000 19 C 2.904886 2.459914 3.922252 0.000000 20 C 3.448096 3.350889 4.543098 2.280900 0.000000 21 O 3.340568 2.820211 4.409088 1.402344 1.402565 22 O 3.469913 2.762247 4.300307 1.220902 3.403919 23 O 4.328261 4.203786 5.356039 3.403613 1.220896 21 22 23 21 O 0.000000 22 O 2.225466 0.000000 23 O 2.225189 4.425897 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): 1.2687839 0.9200044 0.6905191 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 475.5173583279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000263 0.000002 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) = -0.145915079509 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.62D-05 Max=5.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.75D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.93D-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 -0.022810510 0.004776147 0.028864407 2 6 0.028127369 -0.008751721 -0.021216116 3 6 0.028974350 0.009004931 -0.021577009 4 6 -0.023320065 -0.004983571 0.029156924 5 1 0.000048267 -0.001698604 0.001075394 6 1 0.000052465 0.001694535 0.001090781 7 6 0.000298752 -0.000509444 0.000162690 8 1 -0.001540674 0.000687653 0.003365454 9 6 0.000435088 0.000499636 0.000179208 10 1 -0.001532146 -0.000705748 0.003375547 11 1 0.001190346 0.000578078 -0.001024437 12 1 0.001150131 -0.000559848 -0.001015554 13 6 0.001492577 0.000109452 -0.007720408 14 1 -0.001338778 -0.000290676 -0.002708672 15 1 -0.000708210 -0.000168245 0.001058606 16 6 0.001426342 -0.000015641 -0.007671220 17 1 -0.000704330 0.000180176 0.001044691 18 1 -0.001331118 0.000309152 -0.002679309 19 6 -0.007129039 0.000172623 0.007158568 20 6 -0.007248589 -0.000221196 0.007227349 21 8 -0.000368915 -0.000054078 -0.011318877 22 8 0.002423008 -0.001941740 -0.003407186 23 8 0.002413679 0.001888127 -0.003420830 ------------------------------------------------------------------- Cartesian Forces: Max 0.029156924 RMS 0.009374435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010732 at pt 19 Maximum DWI gradient std dev = 0.002863732 at pt 36 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71421 # OF POINTS ALONG THE PATH = 82 # 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 0.033667 0.775728 -0.893612 2 6 0 -1.193776 1.288648 -0.004097 3 6 0 -1.202655 -1.285332 -0.009775 4 6 0 0.030513 -0.773597 -0.895833 5 1 0 -0.032476 1.226101 -1.911756 6 1 0 -0.035854 -1.220876 -1.915253 7 6 0 -2.387090 0.679247 -0.671858 8 1 0 -3.116033 1.318256 -1.179074 9 6 0 -2.391571 -0.664883 -0.675135 10 1 0 -3.124827 -1.296371 -1.185565 11 1 0 -1.232601 -2.401412 -0.017821 12 1 0 -1.217458 2.405018 -0.005440 13 6 0 -1.030272 -0.763719 1.422802 14 1 0 -1.838799 -1.158363 2.087384 15 1 0 -0.055197 -1.150972 1.824024 16 6 0 -1.023960 0.758536 1.425899 17 1 0 -0.045414 1.135903 1.828049 18 1 0 -1.828746 1.157027 2.092734 19 6 0 1.335578 1.138782 -0.210655 20 6 0 1.330622 -1.142377 -0.212340 21 8 0 2.006639 -0.003460 0.246402 22 8 0 1.833809 2.209347 0.098834 23 8 0 1.824650 -2.215066 0.096486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600294 0.000000 3 C 2.560786 2.574002 0.000000 4 C 1.549329 2.558697 1.602397 0.000000 5 H 1.115271 2.234210 3.360677 2.243849 0.000000 6 H 2.243883 3.360211 2.235269 1.115205 2.446982 7 C 2.432806 1.497089 2.387637 2.829439 2.716727 8 H 3.208806 2.253114 3.436124 3.789040 3.170747 9 C 2.829287 2.387737 1.497058 2.434547 3.266554 10 H 3.788788 3.436153 2.253297 3.211450 4.056211 11 H 3.530532 3.690290 1.116510 2.239675 4.264521 12 H 2.238024 1.116622 3.690383 3.528998 2.535365 13 C 2.977857 2.504992 1.534299 2.549790 4.009272 14 H 4.016612 3.283019 2.195194 3.541462 4.994156 15 H 3.332508 3.254248 2.167379 2.747249 4.427984 16 C 2.549313 1.534517 2.504095 2.974859 3.513061 17 H 2.746528 2.167677 3.252566 3.327384 3.740915 18 H 3.540089 2.194815 3.282933 4.014434 4.389453 19 C 1.514335 2.542195 3.515581 2.414509 2.184707 20 C 2.413576 3.510817 2.545381 1.514413 3.218034 21 O 2.408191 3.460484 3.465313 2.408918 3.213636 22 O 2.506137 3.166157 4.630841 3.624802 2.914150 23 O 3.623915 4.625691 3.168638 2.506283 4.395859 6 7 8 9 10 6 H 0.000000 7 C 3.268763 0.000000 8 H 4.059145 1.094056 0.000000 9 C 2.719637 1.344141 2.170631 0.000000 10 H 3.174886 2.170534 2.614649 1.094066 0.000000 11 H 2.534978 3.354261 4.328019 2.188791 2.482994 12 H 4.265055 2.188707 2.482550 3.354299 4.327936 13 C 3.512900 2.882830 3.931257 2.502847 3.387397 14 H 4.390401 3.360186 4.293567 2.860173 3.519248 15 H 3.739980 3.875158 4.948171 3.455535 4.301325 16 C 4.007209 2.502997 3.387615 2.882850 3.931416 17 H 4.423439 3.455649 4.301714 3.874688 4.947788 18 H 4.993280 2.860593 3.519635 3.361134 4.294907 19 C 3.217836 3.779172 4.559264 4.166604 5.174518 20 C 2.184796 4.165436 5.173204 3.781125 4.563104 21 O 3.213508 4.540281 5.479114 4.542132 5.482162 22 O 4.395295 4.555344 5.189222 5.168564 6.207077 23 O 2.914958 5.167799 6.206590 4.557958 5.194707 11 12 13 14 15 11 H 0.000000 12 H 4.806470 0.000000 13 C 2.190518 3.480777 0.000000 14 H 2.518836 4.178955 1.118539 0.000000 15 H 2.518387 4.164475 1.123261 1.802956 0.000000 16 C 3.480392 2.190223 1.522272 2.185413 2.177895 17 H 4.162841 2.519131 2.177782 2.923550 2.286900 18 H 4.179990 2.516643 2.185323 2.315418 2.923104 19 C 4.377865 2.857178 3.447454 4.542524 3.364096 20 C 2.862363 4.372590 2.896704 3.915893 2.463199 21 O 4.038894 4.032245 3.344359 4.417059 2.838458 22 O 5.538553 3.059312 4.335317 5.365058 4.223312 23 O 3.065057 5.532630 3.466424 4.301297 2.765955 16 17 18 19 20 16 C 0.000000 17 H 1.123246 0.000000 18 H 1.118545 1.802991 0.000000 19 C 2.896604 2.462410 3.913934 0.000000 20 C 3.441128 3.353688 4.536765 2.281165 0.000000 21 O 3.340118 2.830315 4.412012 1.401406 1.401633 22 O 3.468832 2.770188 4.300851 1.220708 3.403540 23 O 4.327150 4.210041 5.357547 3.403207 1.220695 21 22 23 21 O 0.000000 22 O 2.224446 0.000000 23 O 2.224139 4.424423 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): 1.2739318 0.9235449 0.6915970 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 476.0537082802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000314 0.000001 0.000209 Rot= 1.000000 0.000000 -0.000019 -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) = -0.151420345969 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.59D-05 Max=5.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.11D-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 -0.014702222 0.002403193 0.021839841 2 6 0.019241202 -0.005230896 -0.015333053 3 6 0.020007208 0.005504061 -0.015683835 4 6 -0.015094865 -0.002591022 0.022114767 5 1 0.000090741 -0.001430072 0.000887889 6 1 0.000092991 0.001419378 0.000906616 7 6 0.000270159 -0.000252760 0.000793856 8 1 -0.001314946 0.000531777 0.003083914 9 6 0.000432586 0.000240979 0.000794365 10 1 -0.001298946 -0.000553349 0.003093991 11 1 0.001018163 0.000355891 -0.000931471 12 1 0.000976382 -0.000335884 -0.000920124 13 6 0.000935198 0.000042007 -0.007299379 14 1 -0.001219114 -0.000160864 -0.002429908 15 1 -0.000714642 -0.000194104 0.000895089 16 6 0.000851953 0.000063061 -0.007219833 17 1 -0.000709645 0.000207523 0.000880520 18 1 -0.001211207 0.000173986 -0.002391003 19 6 -0.006320016 0.000237767 0.007114418 20 6 -0.006440520 -0.000299853 0.007203877 21 8 0.000259385 -0.000062495 -0.010731215 22 8 0.002427952 -0.001622147 -0.003327983 23 8 0.002422202 0.001553823 -0.003341338 ------------------------------------------------------------------- Cartesian Forces: Max 0.022114767 RMS 0.006840662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010612 at pt 19 Maximum DWI gradient std dev = 0.004666308 at pt 73 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 = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97929 # OF POINTS ALONG THE PATH = 83 # 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 0.025086 0.776829 -0.879150 2 6 0 -1.181964 1.285907 -0.014016 3 6 0 -1.190295 -1.282379 -0.019949 4 6 0 0.021693 -0.774824 -0.881182 5 1 0 -0.031017 1.214465 -1.905070 6 1 0 -0.034363 -1.209362 -1.908406 7 6 0 -2.386946 0.679073 -0.670848 8 1 0 -3.128465 1.323033 -1.152275 9 6 0 -2.391287 -0.664719 -0.674133 10 1 0 -3.137080 -1.301362 -1.158689 11 1 0 -1.224179 -2.399353 -0.026016 12 1 0 -1.209429 2.403142 -0.013523 13 6 0 -1.029905 -0.763715 1.417225 14 1 0 -1.850069 -1.159212 2.066736 15 1 0 -0.061691 -1.153004 1.831636 16 6 0 -1.023667 0.758624 1.420395 17 1 0 -0.051867 1.138068 1.835521 18 1 0 -1.839932 1.157973 2.072474 19 6 0 1.331054 1.139008 -0.205053 20 6 0 1.326008 -1.142658 -0.206659 21 8 0 2.007157 -0.003500 0.240258 22 8 0 1.835313 2.208549 0.096905 23 8 0 1.826151 -2.214317 0.094549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569900 0.000000 3 C 2.540810 2.568306 0.000000 4 C 1.551658 2.539168 1.571066 0.000000 5 H 1.116774 2.214919 3.336440 2.237944 0.000000 6 H 2.237825 3.336475 2.215351 1.116761 2.423832 7 C 2.422983 1.500552 2.388083 2.821276 2.712996 8 H 3.212136 2.255189 3.439017 3.794468 3.189462 9 C 2.821161 2.388128 1.500614 2.424348 3.258437 10 H 3.794248 3.438999 2.255452 3.214359 4.066214 11 H 3.518044 3.685521 1.117505 2.218694 4.244309 12 H 2.217708 1.117573 3.685576 3.516811 2.525779 13 C 2.959666 2.504501 1.536296 2.527579 3.993572 14 H 3.992832 3.279405 2.191969 3.513043 4.971774 15 H 3.328685 3.257258 2.172291 2.740320 4.423666 16 C 2.527473 1.536432 2.503607 2.956602 3.500266 17 H 2.739681 2.172502 3.255357 3.323408 3.741429 18 H 3.512214 2.191513 3.279570 3.990668 4.369922 19 C 1.513649 2.524547 3.500653 2.415435 2.179677 20 C 2.414347 3.496421 2.527085 1.513777 3.206578 21 O 2.406365 3.449307 3.453539 2.407205 3.200004 22 O 2.505879 3.157141 4.621097 3.625794 2.911923 23 O 3.624759 4.616504 3.159203 2.506045 4.382248 6 7 8 9 10 6 H 0.000000 7 C 3.260734 0.000000 8 H 4.069180 1.093758 0.000000 9 C 2.715723 1.343803 2.173295 0.000000 10 H 3.193336 2.173203 2.624417 1.093763 0.000000 11 H 2.524902 3.353288 4.330234 2.188869 2.479460 12 H 4.245180 2.188844 2.479131 3.353352 4.330196 13 C 3.499932 2.878063 3.919286 2.497386 3.371139 14 H 4.370475 3.340942 4.261205 2.837217 3.475625 15 H 3.740566 3.876306 4.943641 3.456055 4.292094 16 C 3.991567 2.497631 3.371552 2.878079 3.919405 17 H 4.419018 3.456177 4.292621 3.875731 4.943142 18 H 4.971092 2.838025 3.476574 3.342162 4.262785 19 C 3.206340 3.775187 4.562719 4.162846 5.179677 20 C 2.179679 4.161755 5.178431 3.776934 4.566257 21 O 3.199791 4.539181 5.483926 4.540884 5.486773 22 O 4.381675 4.555899 5.194582 5.168589 6.214555 23 O 2.912607 5.167952 6.214148 4.558389 5.199785 11 12 13 14 15 11 H 0.000000 12 H 4.802534 0.000000 13 C 2.189977 3.479692 0.000000 14 H 2.511832 4.174717 1.118459 0.000000 15 H 2.521039 4.167504 1.122819 1.803776 0.000000 16 C 3.479243 2.189764 1.522356 2.186045 2.179183 17 H 4.165691 2.521770 2.179062 2.926514 2.291096 18 H 4.175809 2.509853 2.185950 2.317214 2.925877 19 C 4.368211 2.844077 3.438934 4.534576 3.367663 20 C 2.848749 4.363306 2.886334 3.905901 2.465859 21 O 4.031445 4.025265 3.344686 4.421525 2.852012 22 O 5.532483 3.052952 4.334407 5.366945 4.231779 23 O 3.058315 5.526966 3.465657 4.303181 2.776293 16 17 18 19 20 16 C 0.000000 17 H 1.122810 0.000000 18 H 1.118470 1.803807 0.000000 19 C 2.886431 2.465038 3.904182 0.000000 20 C 3.432659 3.357193 4.528854 2.281672 0.000000 21 O 3.340576 2.843874 4.416574 1.400264 1.400492 22 O 3.468094 2.780318 4.302791 1.220399 3.403253 23 O 4.326397 4.218580 5.359542 3.402891 1.220378 21 22 23 21 O 0.000000 22 O 2.223340 0.000000 23 O 2.222994 4.422876 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): 1.2794871 0.9270385 0.6924271 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 476.5995874169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000406 0.000001 0.000245 Rot= 1.000000 0.000000 -0.000021 -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) = -0.155227821879 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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.29D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.26D-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 -0.006215330 0.000282576 0.013374356 2 6 0.009542838 -0.001435336 -0.008882714 3 6 0.010065899 0.001657682 -0.009118433 4 6 -0.006365144 -0.000380872 0.013527299 5 1 0.000220055 -0.001019407 0.000600826 6 1 0.000225207 0.001006345 0.000615414 7 6 -0.000136356 0.000001237 0.001481544 8 1 -0.001005510 0.000267185 0.002561814 9 6 0.000038459 -0.000015939 0.001462457 10 1 -0.000982338 -0.000290274 0.002569350 11 1 0.000711860 0.000096852 -0.000751497 12 1 0.000673980 -0.000080130 -0.000740483 13 6 -0.000070321 -0.000077101 -0.006145160 14 1 -0.000988610 0.000014302 -0.001888240 15 1 -0.000686493 -0.000192979 0.000642041 16 6 -0.000159987 0.000191286 -0.006052160 17 1 -0.000680969 0.000207682 0.000629298 18 1 -0.000983402 -0.000006045 -0.001846395 19 6 -0.004660419 0.000320470 0.006508259 20 6 -0.004756528 -0.000391847 0.006608203 21 8 0.001349417 -0.000066895 -0.009260783 22 8 0.002434288 -0.001031546 -0.002942908 23 8 0.002429404 0.000942753 -0.002952090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013527299 RMS 0.004099637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008370 at pt 33 Maximum DWI gradient std dev = 0.008725989 at pt 49 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 = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24364 # OF POINTS ALONG THE PATH = 84 # 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 0.020761 0.776570 -0.865921 2 6 0 -1.174081 1.285915 -0.022876 3 6 0 -1.181855 -1.282133 -0.029049 4 6 0 0.017306 -0.774626 -0.867839 5 1 0 -0.025816 1.202385 -1.898592 6 1 0 -0.029012 -1.197439 -1.901783 7 6 0 -2.387609 0.679020 -0.668044 8 1 0 -3.145370 1.326929 -1.117626 9 6 0 -2.391708 -0.664695 -0.671370 10 1 0 -3.153595 -1.305609 -1.123997 11 1 0 -1.215837 -2.399682 -0.036459 12 1 0 -1.201637 2.403696 -0.023820 13 6 0 -1.031121 -0.763877 1.409738 14 1 0 -1.865162 -1.157888 2.042651 15 1 0 -0.071726 -1.156197 1.839940 16 6 0 -1.025004 0.758957 1.413033 17 1 0 -0.061853 1.141503 1.843641 18 1 0 -1.854939 1.156755 2.048976 19 6 0 1.326260 1.139465 -0.196795 20 6 0 1.321117 -1.143215 -0.198270 21 8 0 2.009640 -0.003569 0.231758 22 8 0 1.838010 2.207996 0.094201 23 8 0 1.828839 -2.213875 0.091842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548485 0.000000 3 C 2.526836 2.568068 0.000000 4 C 1.551201 2.525707 1.548909 0.000000 5 H 1.117989 2.200864 3.317295 2.229997 0.000000 6 H 2.229843 3.317910 2.200763 1.118015 2.399828 7 C 2.418454 1.502403 2.389201 2.817202 2.714079 8 H 3.223451 2.255247 3.442034 3.805450 3.218235 9 C 2.816931 2.389150 1.502515 2.419511 3.254152 10 H 3.805076 3.441938 2.255487 3.225240 4.083262 11 H 3.507956 3.685859 1.118090 2.202871 4.225941 12 H 2.202483 1.118121 3.685886 3.507125 2.518030 13 C 2.942457 2.504889 1.536691 2.507324 3.977672 14 H 3.969713 3.273555 2.185013 3.487338 4.948482 15 H 3.326533 3.263308 2.177467 2.735980 4.420592 16 C 2.507502 1.536797 2.504047 2.939501 3.487387 17 H 2.735274 2.177566 3.261194 3.321135 3.742902 18 H 3.487035 2.184679 3.274050 3.967788 4.350985 19 C 1.511208 2.510658 3.490404 2.414002 2.174439 20 C 2.412935 3.486754 2.512530 1.511325 3.194865 21 O 2.401906 3.444371 3.447954 2.402714 3.183677 22 O 2.504637 3.152243 4.616901 3.624433 2.907976 23 O 3.623426 4.612940 3.153892 2.504810 4.367196 6 7 8 9 10 6 H 0.000000 7 C 3.256715 0.000000 8 H 4.086444 1.093669 0.000000 9 C 2.716628 1.343725 2.175711 0.000000 10 H 3.221749 2.175633 2.632559 1.093670 0.000000 11 H 2.516620 3.354155 4.333550 2.189970 2.476821 12 H 4.227289 2.189992 2.476679 3.354193 4.333529 13 C 3.486886 2.870399 3.902447 2.488382 3.349356 14 H 4.351043 3.315878 4.219075 2.808273 3.421920 15 H 3.742194 3.875735 4.935626 3.454065 4.278453 16 C 3.975864 2.488768 3.350042 2.870435 3.902544 17 H 4.415873 3.454214 4.279201 3.875030 4.934987 18 H 4.948206 2.809656 3.423674 3.317541 4.221078 19 C 3.194506 3.771858 4.569305 4.159748 5.187214 20 C 2.174338 4.158832 5.186168 3.773311 4.572350 21 O 3.183304 4.539975 5.492285 4.541430 5.494758 22 O 4.366545 4.557921 5.203737 5.170006 6.224591 23 O 2.908486 5.169594 6.224376 4.560205 5.208441 11 12 13 14 15 11 H 0.000000 12 H 4.803416 0.000000 13 C 2.191224 3.481046 0.000000 14 H 2.507264 4.170785 1.118681 0.000000 15 H 2.525097 4.174103 1.122242 1.804857 0.000000 16 C 3.480581 2.191099 1.522849 2.185538 2.181468 17 H 4.172103 2.525797 2.181336 2.928946 2.297724 18 H 4.172017 2.505624 2.185435 2.314673 2.928018 19 C 4.360450 2.831689 3.429418 4.525276 3.372346 20 C 2.835671 4.356064 2.874476 3.895423 2.468700 21 O 4.027033 4.021510 3.348422 4.430110 2.871739 22 O 5.529353 3.048226 4.335271 5.370206 4.244112 23 O 3.053037 5.524411 3.466802 4.308875 2.790461 16 17 18 19 20 16 C 0.000000 17 H 1.122241 0.000000 18 H 1.118686 1.804869 0.000000 19 C 2.874853 2.467842 3.894074 0.000000 20 C 3.423279 3.361836 4.519658 2.282685 0.000000 21 O 3.344536 2.863641 4.425336 1.398997 1.399207 22 O 3.469277 2.794177 4.308611 1.219969 3.403429 23 O 4.327551 4.231085 5.362997 3.403055 1.219942 21 22 23 21 O 0.000000 22 O 2.222476 0.000000 23 O 2.222097 4.421881 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): 1.2850873 0.9296592 0.6923921 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 477.0484717075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000567 0.000001 0.000299 Rot= 1.000000 0.000000 -0.000019 -0.000002 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) = -0.157413243618 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=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.36D-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 -0.000468816 -0.000507965 0.005564576 2 6 0.002101734 0.001067736 -0.003881890 3 6 0.002340555 -0.000945180 -0.003973014 4 6 -0.000409450 0.000519802 0.005569254 5 1 0.000357535 -0.000480908 0.000298495 6 1 0.000369041 0.000475821 0.000301957 7 6 -0.001041616 0.000194777 0.002004758 8 1 -0.000578031 -0.000088205 0.001727813 9 6 -0.000891906 -0.000217330 0.001966572 10 1 -0.000553601 0.000068057 0.001728197 11 1 0.000295762 -0.000080080 -0.000479446 12 1 0.000269799 0.000089613 -0.000473687 13 6 -0.001477554 -0.000190031 -0.004037918 14 1 -0.000626917 0.000155785 -0.001076313 15 1 -0.000588035 -0.000128750 0.000301833 16 6 -0.001551441 0.000303481 -0.003968090 17 1 -0.000583974 0.000144048 0.000294995 18 1 -0.000628702 -0.000149433 -0.001046491 19 6 -0.001986341 0.000351880 0.004865224 20 6 -0.002022242 -0.000419395 0.004943071 21 8 0.002885138 -0.000058038 -0.006502392 22 8 0.002401344 -0.000212752 -0.002064430 23 8 0.002387718 0.000107067 -0.002063074 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502392 RMS 0.002055524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003455 at pt 33 Maximum DWI gradient std dev = 0.016792382 at pt 36 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 = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50539 # OF POINTS ALONG THE PATH = 85 # 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 0.021531 0.775851 -0.856741 2 6 0 -1.172392 1.288928 -0.030185 3 6 0 -1.179698 -1.284911 -0.036522 4 6 0 0.018258 -0.773822 -0.858717 5 1 0 -0.014584 1.194668 -1.893441 6 1 0 -0.017407 -1.189682 -1.896663 7 6 0 -2.391253 0.679051 -0.662216 8 1 0 -3.165996 1.327226 -1.081342 9 6 0 -2.395019 -0.664814 -0.665661 10 1 0 -3.173576 -1.306367 -1.087883 11 1 0 -1.211750 -2.402587 -0.047631 12 1 0 -1.198186 2.406824 -0.034917 13 6 0 -1.036843 -0.764260 1.401676 14 1 0 -1.882718 -1.154209 2.021780 15 1 0 -0.085739 -1.159318 1.845978 16 6 0 -1.030898 0.759642 1.405110 17 1 0 -0.075897 1.145065 1.849539 18 1 0 -1.872535 1.153246 2.028655 19 6 0 1.324324 1.140066 -0.187116 20 6 0 1.319161 -1.143967 -0.188464 21 8 0 2.017056 -0.003666 0.221798 22 8 0 1.842979 2.208334 0.091231 23 8 0 1.833758 -2.214431 0.088888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540096 0.000000 3 C 2.522390 2.573858 0.000000 4 C 1.549677 2.521715 1.540232 0.000000 5 H 1.118687 2.195707 3.309676 2.224114 0.000000 6 H 2.224021 3.310776 2.195476 1.118724 2.384354 7 C 2.422548 1.502344 2.390922 2.820495 2.725864 8 H 3.242652 2.254075 3.443877 3.821444 3.257066 9 C 2.819883 2.390764 1.502445 2.423439 3.260612 10 H 3.820702 3.443693 2.254189 3.244060 4.108933 11 H 3.504013 3.691766 1.118190 2.196282 4.216689 12 H 2.196174 1.118204 3.691782 3.503554 2.514825 13 C 2.931304 2.506827 1.536196 2.494535 3.967393 14 H 3.954386 3.268645 2.178973 3.472126 4.933163 15 H 3.325819 3.270277 2.180900 2.734007 4.419227 16 C 2.494762 1.536306 2.506121 2.928677 3.478876 17 H 2.733086 2.180908 3.268087 3.320488 3.743810 18 H 3.472092 2.178860 3.269494 3.952923 4.340108 19 C 1.509411 2.506068 3.489029 2.412431 2.169608 20 C 2.411667 3.485954 2.507439 1.509502 3.186697 21 O 2.398544 3.450634 3.453630 2.399135 3.168249 22 O 2.503664 3.154760 4.621219 3.622880 2.901203 23 O 3.622176 4.617861 3.156050 2.503867 4.355221 6 7 8 9 10 6 H 0.000000 7 C 3.263613 0.000000 8 H 4.112565 1.093628 0.000000 9 C 2.728350 1.343875 2.176102 0.000000 10 H 3.260237 2.176030 2.633612 1.093623 0.000000 11 H 2.513268 3.356402 4.335797 2.191333 2.476405 12 H 4.218435 2.191373 2.476452 3.356368 4.335746 13 C 3.478400 2.859585 3.882394 2.475563 3.325268 14 H 4.339912 3.289876 4.175366 2.779262 3.370381 15 H 3.743387 3.871180 4.923422 3.447555 4.261912 16 C 3.965946 2.476065 3.326144 2.859719 3.882586 17 H 4.414577 3.447747 4.262858 3.870429 4.922761 18 H 4.933450 2.781136 3.372742 3.292062 4.177943 19 C 3.185988 3.774092 4.582319 4.161744 5.198800 20 C 2.169434 4.161132 5.198140 3.775241 4.584759 21 O 3.167577 4.547612 5.507583 4.548748 5.509533 22 O 4.354224 4.564550 5.219302 5.175760 6.237728 23 O 2.901608 5.175627 6.237813 4.566531 5.223290 11 12 13 14 15 11 H 0.000000 12 H 4.809447 0.000000 13 C 2.194356 3.485055 0.000000 14 H 2.508207 4.168878 1.118969 0.000000 15 H 2.529698 4.182424 1.121639 1.805565 0.000000 16 C 3.484660 2.194282 1.523918 2.183736 2.184056 17 H 4.180341 2.530364 2.183924 2.929322 2.304407 18 H 4.170317 2.506897 2.183647 2.307487 2.928133 19 C 4.359073 2.826817 3.424300 4.519738 3.377709 20 C 2.830101 4.355311 2.867661 3.890670 2.472435 21 O 4.031452 4.026679 3.361088 4.446562 2.897454 22 O 5.532743 3.050245 4.341309 5.377223 4.259128 23 O 3.054367 5.528472 3.473724 4.321149 2.808041 16 17 18 19 20 16 C 0.000000 17 H 1.121648 0.000000 18 H 1.118966 1.805563 0.000000 19 C 2.868271 2.471559 3.889694 0.000000 20 C 3.418477 3.367390 4.514392 2.284040 0.000000 21 O 3.357513 2.889563 4.442082 1.398289 1.398449 22 O 3.476228 2.811454 4.321096 1.219703 3.404488 23 O 4.334029 4.246515 5.370340 3.404167 1.219682 21 22 23 21 O 0.000000 22 O 2.222677 0.000000 23 O 2.222329 4.422775 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): 1.2893499 0.9291573 0.6903813 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 477.1350433404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000732 0.000005 0.000309 Rot= 1.000000 0.000000 -0.000002 -0.000002 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) = -0.158543782520 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.95D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.39D-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 0.000612963 -0.000120563 0.001882076 2 6 -0.000275277 0.000880870 -0.001773145 3 6 -0.000162380 -0.000824668 -0.001807148 4 6 0.000676049 0.000159180 0.001847677 5 1 0.000287348 -0.000115242 0.000141326 6 1 0.000296620 0.000119855 0.000139347 7 6 -0.001718690 0.000180115 0.001703465 8 1 -0.000222662 -0.000214806 0.000870936 9 6 -0.001626711 -0.000211316 0.001659909 10 1 -0.000208489 0.000198971 0.000863069 11 1 0.000026411 -0.000057123 -0.000237515 12 1 0.000012071 0.000061790 -0.000237532 13 6 -0.002270007 -0.000141859 -0.001845052 14 1 -0.000335062 0.000097470 -0.000422589 15 1 -0.000401132 -0.000025583 0.000069963 16 6 -0.002321369 0.000236737 -0.001813391 17 1 -0.000401942 0.000039023 0.000069153 18 1 -0.000340864 -0.000092400 -0.000411808 19 6 0.000297040 0.000191252 0.002392215 20 6 0.000307131 -0.000236081 0.002411593 21 8 0.003507046 -0.000035912 -0.003573175 22 8 0.002147291 0.000123351 -0.000969531 23 8 0.002114615 -0.000213063 -0.000959840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573175 RMS 0.001175209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 76 Maximum DWI gradient std dev = 0.026093219 at pt 36 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 = 0.25992 NET REACTION COORDINATE UP TO THIS POINT = 4.76532 # OF POINTS ALONG THE PATH = 86 # 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 0.023965 0.775623 -0.850116 2 6 0 -1.174457 1.291111 -0.035818 3 6 0 -1.181350 -1.286908 -0.042255 4 6 0 0.020894 -0.773435 -0.852240 5 1 0 -0.003318 1.191769 -1.888622 6 1 0 -0.005835 -1.186496 -1.892026 7 6 0 -2.398256 0.679005 -0.655786 8 1 0 -3.184778 1.325977 -1.053781 9 6 0 -2.401702 -0.664953 -0.659411 10 1 0 -3.191666 -1.305629 -1.060742 11 1 0 -1.212371 -2.404531 -0.056715 12 1 0 -1.199449 2.408956 -0.044077 13 6 0 -1.047666 -0.764550 1.396091 14 1 0 -1.900616 -1.152221 2.008010 15 1 0 -0.101656 -1.160255 1.849575 16 6 0 -1.041946 0.760328 1.399632 17 1 0 -0.092058 1.146645 1.853143 18 1 0 -1.890706 1.151457 2.015157 19 6 0 1.327288 1.140320 -0.180515 20 6 0 1.322186 -1.144368 -0.181883 21 8 0 2.028986 -0.003765 0.211925 22 8 0 1.850320 2.208693 0.089137 23 8 0 1.840949 -2.215048 0.086822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537863 0.000000 3 C 2.521796 2.578036 0.000000 4 C 1.549062 2.521459 1.537894 0.000000 5 H 1.119114 2.194155 3.307668 2.221868 0.000000 6 H 2.221796 3.309036 2.193985 1.119146 2.378269 7 C 2.431923 1.502238 2.392091 2.828509 2.741996 8 H 3.261962 2.253632 3.444427 3.837249 3.291908 9 C 2.827629 2.391900 1.502321 2.432677 3.272708 10 H 3.836177 3.444222 2.253672 3.263012 4.133757 11 H 3.503055 3.695896 1.118147 2.194146 4.213202 12 H 2.194132 1.118155 3.695909 3.502852 2.512890 13 C 2.926767 2.508422 1.536089 2.489356 3.963229 14 H 3.948351 3.267172 2.176942 3.466513 4.927248 15 H 3.324415 3.273347 2.181926 2.732116 4.417669 16 C 2.489531 1.536166 2.507917 2.924549 3.475270 17 H 2.731066 2.181887 3.271280 3.319422 3.743088 18 H 3.466555 2.176928 3.268296 3.947327 4.336283 19 C 1.509974 2.510459 3.493396 2.412538 2.165823 20 C 2.412111 3.490862 2.511474 1.510077 3.182366 21 O 2.399060 3.464120 3.466600 2.399432 3.157825 22 O 2.504288 3.163360 4.628986 3.622993 2.895106 23 O 3.622623 4.626107 3.164236 2.504533 4.348575 6 7 8 9 10 6 H 0.000000 7 C 3.275983 0.000000 8 H 4.137736 1.093430 0.000000 9 C 2.744362 1.343968 2.175440 0.000000 10 H 3.294655 2.175376 2.631624 1.093424 0.000000 11 H 2.511515 3.357590 4.336038 2.191777 2.476544 12 H 4.215081 2.191815 2.476666 3.357523 4.335974 13 C 3.474933 2.849235 3.865155 2.463417 3.305380 14 H 4.336087 3.270603 4.143079 2.757473 3.332804 15 H 3.742920 3.864464 4.910852 3.439556 4.247263 16 C 3.962154 2.463926 3.306195 2.849565 3.865607 17 H 4.413306 3.439762 4.248210 3.863842 4.910392 18 H 4.927965 2.759484 3.335185 3.273191 4.146194 19 C 3.181283 3.783963 4.599544 4.170578 5.213293 20 C 2.165641 4.170247 5.213016 3.784866 4.601441 21 O 3.156890 4.562847 5.527528 4.563703 5.528991 22 O 4.347140 4.576598 5.238097 5.186314 6.252544 23 O 2.895577 5.186316 6.252821 4.578181 5.241294 11 12 13 14 15 11 H 0.000000 12 H 4.813521 0.000000 13 C 2.197114 3.488303 0.000000 14 H 2.510986 4.169494 1.119044 0.000000 15 H 2.532953 4.186924 1.121233 1.805941 0.000000 16 C 3.488026 2.197061 1.524893 2.182953 2.185230 17 H 4.184915 2.533611 2.185120 2.929105 2.306923 18 H 4.171072 2.509897 2.182897 2.303710 2.927819 19 C 4.362473 2.830628 3.428501 4.523799 3.384641 20 C 2.833311 4.359329 2.872361 3.896428 2.480807 21 O 4.042553 4.038509 3.383316 4.470643 2.925578 22 O 5.539240 3.059239 4.352771 5.389558 4.273074 23 O 3.062559 5.535573 3.487438 4.338188 2.827296 16 17 18 19 20 16 C 0.000000 17 H 1.121250 0.000000 18 H 1.119038 1.805937 0.000000 19 C 2.873070 2.479989 3.895714 0.000000 20 C 3.423182 3.374931 4.518902 2.284695 0.000000 21 O 3.380105 2.918196 4.466561 1.398328 1.398437 22 O 3.490037 2.830634 4.338499 1.219711 3.405202 23 O 4.345965 4.261149 5.383036 3.404969 1.219702 21 22 23 21 O 0.000000 22 O 2.223054 0.000000 23 O 2.222787 4.423752 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): 1.2924509 0.9250161 0.6867996 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 476.8759408301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000836 0.000009 0.000264 Rot= 1.000000 0.000000 0.000029 -0.000003 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) = -0.159169199591 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=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.25D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.38D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.10D-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 0.000377673 -0.000018973 0.001004086 2 6 -0.000493022 0.000171431 -0.000675062 3 6 -0.000432159 -0.000146286 -0.000683562 4 6 0.000403520 0.000045230 0.000977152 5 1 0.000119404 -0.000032203 0.000087263 6 1 0.000121810 0.000037077 0.000085044 7 6 -0.001280222 0.000072300 0.000754423 8 1 -0.000088014 -0.000102705 0.000354282 9 6 -0.001232657 -0.000104216 0.000728065 10 1 -0.000083136 0.000090986 0.000346710 11 1 -0.000025693 -0.000003963 -0.000096572 12 1 -0.000034049 0.000005794 -0.000098757 13 6 -0.001958054 -0.000043974 -0.000549900 14 1 -0.000214742 0.000019450 -0.000161211 15 1 -0.000245780 0.000007080 0.000041701 16 6 -0.001999100 0.000108167 -0.000536387 17 1 -0.000250379 0.000002645 0.000042937 18 1 -0.000220315 -0.000017294 -0.000159394 19 6 0.000795655 0.000019093 0.000724940 20 6 0.000803995 -0.000037510 0.000707815 21 8 0.002570654 -0.000019228 -0.002192940 22 8 0.001703560 -0.000089799 -0.000352252 23 8 0.001661051 0.000036900 -0.000348380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570654 RMS 0.000728745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023533902 at pt 35 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 = 0.26190 NET REACTION COORDINATE UP TO THIS POINT = 5.02721 # OF POINTS ALONG THE PATH = 87 # 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 0.025739 0.775582 -0.842902 2 6 0 -1.178028 1.291557 -0.038245 3 6 0 -1.184548 -1.287226 -0.044690 4 6 0 0.022788 -0.773207 -0.845207 5 1 0 0.002927 1.189949 -1.882681 6 1 0 0.000460 -1.184288 -1.886324 7 6 0 -2.404880 0.678875 -0.652647 8 1 0 -3.197340 1.325569 -1.038699 9 6 0 -2.408071 -0.665104 -0.656393 10 1 0 -3.203655 -1.305796 -1.046002 11 1 0 -1.215000 -2.404816 -0.061452 12 1 0 -1.202737 2.409367 -0.049035 13 6 0 -1.061737 -0.764596 1.394471 14 1 0 -1.920107 -1.151885 1.999067 15 1 0 -0.119424 -1.160096 1.855211 16 6 0 -1.056338 0.760792 1.398072 17 1 0 -0.110333 1.147303 1.858920 18 1 0 -1.910751 1.151244 2.006216 19 6 0 1.332434 1.140366 -0.177694 20 6 0 1.327372 -1.144507 -0.179232 21 8 0 2.042161 -0.003858 0.200029 22 8 0 1.859653 2.207858 0.087609 23 8 0 1.850010 -2.214445 0.085271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537126 0.000000 3 C 2.521331 2.578799 0.000000 4 C 1.548794 2.521190 1.537109 0.000000 5 H 1.119536 2.192469 3.305253 2.220524 0.000000 6 H 2.220464 3.306666 2.192363 1.119558 2.374241 7 C 2.439971 1.502676 2.392567 2.835348 2.751675 8 H 3.275524 2.253816 3.444717 3.848574 3.312461 9 C 2.834394 2.392412 1.502739 2.440576 3.279925 10 H 3.847384 3.444558 2.253833 3.276264 4.148606 11 H 3.502146 3.696631 1.118131 2.192838 4.209816 12 H 2.192859 1.118135 3.696640 3.502082 2.510551 13 C 2.925848 2.508777 1.536036 2.488459 3.961499 14 H 3.946927 3.266761 2.176305 3.465275 4.924450 15 H 3.323814 3.273595 2.181806 2.731697 4.416958 16 C 2.488589 1.536075 2.508461 2.924033 3.474127 17 H 2.730666 2.181746 3.271788 3.319396 3.743558 18 H 3.465341 2.176325 3.267984 3.946226 4.334418 19 C 1.510967 2.518874 3.499441 2.412987 2.162644 20 C 2.412768 3.497329 2.519566 1.511067 3.178927 21 O 2.400248 3.479151 3.481174 2.400476 3.149815 22 O 2.506094 3.175366 4.636838 3.623667 2.892337 23 O 3.623497 4.634255 3.175716 2.506331 4.344473 6 7 8 9 10 6 H 0.000000 7 C 3.283139 0.000000 8 H 4.152562 1.093270 0.000000 9 C 2.753779 1.343989 2.175289 0.000000 10 H 3.314703 2.175244 2.631382 1.093268 0.000000 11 H 2.509419 3.357749 4.335949 2.191796 2.476274 12 H 4.211612 2.191825 2.476387 3.357691 4.335902 13 C 3.473905 2.842241 3.853557 2.455311 3.291902 14 H 4.334269 3.258569 4.122756 2.743452 3.308116 15 H 3.743533 3.859337 4.901715 3.433814 4.236833 16 C 3.960735 2.455754 3.292524 2.842743 3.854252 17 H 4.413100 3.433998 4.237639 3.858914 4.901521 18 H 4.925373 2.745332 3.310167 3.261278 4.126097 19 C 3.177670 3.795533 4.614594 4.180939 5.226258 20 C 2.162508 4.180736 5.226181 3.796187 4.616005 21 O 3.148782 4.579232 5.545646 4.579876 5.546731 22 O 4.342772 4.590426 5.255490 5.198165 6.266412 23 O 2.892965 5.198069 6.266637 4.591489 5.257847 11 12 13 14 15 11 H 0.000000 12 H 4.814215 0.000000 13 C 2.198528 3.489646 0.000000 14 H 2.512519 4.170354 1.119074 0.000000 15 H 2.534406 4.188172 1.121007 1.806439 0.000000 16 C 3.489479 2.198488 1.525402 2.183031 2.185543 17 H 4.186367 2.535043 2.185461 2.929366 2.307420 18 H 4.171916 2.511616 2.183002 2.303159 2.928131 19 C 4.367064 2.837959 3.439860 4.535606 3.395986 20 C 2.840053 4.364450 2.885952 3.910391 2.496482 21 O 4.054882 4.051549 3.411686 4.500452 2.957865 22 O 5.545491 3.072053 4.367824 5.406304 4.287689 23 O 3.074419 5.542287 3.506329 4.359522 2.850090 16 17 18 19 20 16 C 0.000000 17 H 1.121025 0.000000 18 H 1.119068 1.806438 0.000000 19 C 2.886754 2.495881 3.909966 0.000000 20 C 3.435131 3.387249 4.531236 2.284879 0.000000 21 O 3.408914 2.951326 4.496898 1.398440 1.398515 22 O 3.509176 2.853624 4.360440 1.219789 3.404832 23 O 4.361461 4.276696 5.400113 3.404672 1.219787 21 22 23 21 O 0.000000 22 O 2.222079 0.000000 23 O 2.221888 4.422314 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): 1.2949690 0.9190708 0.6829538 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 476.4878946327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000928 0.000009 0.000271 Rot= 1.000000 0.000001 0.000077 -0.000003 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) = -0.159530117718 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.79D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.32D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-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 0.000103449 0.000003161 0.000707223 2 6 -0.000352498 0.000005699 -0.000012869 3 6 -0.000321570 0.000003582 -0.000008590 4 6 0.000109723 0.000014322 0.000691158 5 1 0.000025276 -0.000013732 0.000055915 6 1 0.000024844 0.000016929 0.000054132 7 6 -0.000478730 0.000011913 0.000035325 8 1 -0.000019586 -0.000029322 0.000072942 9 6 -0.000458660 -0.000038151 0.000032482 10 1 -0.000017871 0.000022951 0.000070868 11 1 -0.000023738 0.000004325 -0.000013346 12 1 -0.000028534 -0.000003882 -0.000015635 13 6 -0.001320488 -0.000008124 0.000058294 14 1 -0.000129647 0.000006058 -0.000062684 15 1 -0.000158502 0.000007757 0.000053066 16 6 -0.001353580 0.000044379 0.000061106 17 1 -0.000164055 -0.000001392 0.000054327 18 1 -0.000134109 -0.000006067 -0.000064337 19 6 0.000522429 -0.000011319 0.000151181 20 6 0.000521018 0.000007709 0.000131606 21 8 0.001412895 -0.000009178 -0.001640197 22 8 0.001138885 -0.000181350 -0.000201754 23 8 0.001103050 0.000153732 -0.000210212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640197 RMS 0.000439147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016571281 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26173 NET REACTION COORDINATE UP TO THIS POINT = 5.28895 # OF POINTS ALONG THE PATH = 88 # 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 0.026063 0.775752 -0.834291 2 6 0 -1.181920 1.291586 -0.036624 3 6 0 -1.188123 -1.287177 -0.042963 4 6 0 0.023148 -0.773177 -0.836758 5 1 0 0.004002 1.188271 -1.875308 6 1 0 0.001391 -1.182213 -1.879170 7 6 0 -2.407748 0.678720 -0.654311 8 1 0 -3.200645 1.325442 -1.039162 9 6 0 -2.410774 -0.665277 -0.658003 10 1 0 -3.206599 -1.306253 -1.046411 11 1 0 -1.218321 -2.404762 -0.060525 12 1 0 -1.206690 2.409383 -0.048433 13 6 0 -1.076784 -0.764469 1.396871 14 1 0 -1.940034 -1.151908 1.994437 15 1 0 -0.137831 -1.159639 1.864391 16 6 0 -1.071797 0.761058 1.400460 17 1 0 -0.129477 1.147778 1.868310 18 1 0 -1.931484 1.151289 2.001330 19 6 0 1.337200 1.140525 -0.176993 20 6 0 1.332128 -1.144707 -0.178763 21 8 0 2.054388 -0.003941 0.185582 22 8 0 1.869031 2.206500 0.085484 23 8 0 1.859070 -2.213284 0.082992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536743 0.000000 3 C 2.521135 2.578778 0.000000 4 C 1.548933 2.521041 1.536712 0.000000 5 H 1.119989 2.190398 3.302497 2.219511 0.000000 6 H 2.219461 3.303767 2.190345 1.120002 2.370489 7 C 2.442385 1.503262 2.392903 2.837349 2.750821 8 H 3.279600 2.254214 3.445060 3.852014 3.314773 9 C 2.836514 2.392803 1.503299 2.442861 3.278507 10 H 3.850953 3.444961 2.254222 3.280151 4.149419 11 H 3.501839 3.696604 1.118131 2.192226 4.206827 12 H 2.192259 1.118134 3.696610 3.501806 2.508856 13 C 2.926881 2.508649 1.535820 2.489785 3.960864 14 H 3.947545 3.266590 2.175930 3.466005 4.922463 15 H 3.324979 3.272993 2.181142 2.733400 4.417935 16 C 2.489904 1.535838 2.508439 2.925393 3.474264 17 H 2.732516 2.181075 3.271498 3.321258 3.746215 18 H 3.466087 2.175957 3.267695 3.947011 4.333105 19 C 1.511350 2.527545 3.505560 2.413354 2.159622 20 C 2.413231 3.503735 2.527925 1.511430 3.175684 21 O 2.400451 3.493058 3.494682 2.400591 3.142088 22 O 2.507899 3.187519 4.644186 3.624402 2.891337 23 O 3.624315 4.641771 3.187307 2.508079 4.341289 6 7 8 9 10 6 H 0.000000 7 C 3.281357 0.000000 8 H 4.152949 1.093181 0.000000 9 C 2.752636 1.344006 2.175348 0.000000 10 H 3.316635 2.175322 2.631712 1.093183 0.000000 11 H 2.507945 3.357854 4.336100 2.191970 2.476276 12 H 4.208398 2.191990 2.476353 3.357815 4.336074 13 C 3.474106 2.839297 3.848736 2.451913 3.286224 14 H 4.332999 3.253587 4.114502 2.737489 3.297691 15 H 3.746217 3.856935 4.897661 3.431201 4.232210 16 C 3.960304 2.452271 3.286682 2.839817 3.849459 17 H 4.414701 3.431348 4.232851 3.856649 4.897605 18 H 4.923364 2.739084 3.299347 3.256022 4.117542 19 C 3.174414 3.803384 4.622723 4.188030 5.233423 20 C 2.159549 4.187805 5.233351 3.803793 4.623738 21 O 3.141071 4.591525 5.557214 4.592022 5.558039 22 O 4.339507 4.601331 5.267135 5.207361 6.275559 23 O 2.892085 5.207019 6.275550 4.601844 5.268705 11 12 13 14 15 11 H 0.000000 12 H 4.814174 0.000000 13 C 2.198772 3.489858 0.000000 14 H 2.512645 4.170600 1.119105 0.000000 15 H 2.534382 4.187991 1.120878 1.806905 0.000000 16 C 3.489751 2.198741 1.525539 2.183136 2.185543 17 H 4.186469 2.534943 2.185482 2.929604 2.307435 18 H 4.171971 2.511903 2.183119 2.303223 2.928537 19 C 4.371877 2.845681 3.454471 4.550892 3.410824 20 C 2.847193 4.369684 2.903457 3.928091 2.517039 21 O 4.066341 4.063683 3.442362 4.532680 2.993302 22 O 5.551288 3.085313 4.384543 5.425125 4.303824 23 O 3.086680 5.548442 3.527688 4.383301 2.875963 16 17 18 19 20 16 C 0.000000 17 H 1.120893 0.000000 18 H 1.119101 1.806913 0.000000 19 C 2.904414 2.516835 3.928040 0.000000 20 C 3.450325 3.403276 4.547039 2.285238 0.000000 21 O 3.440084 2.987858 4.529753 1.398436 1.398482 22 O 3.530854 2.879826 4.384957 1.219853 3.404215 23 O 4.378631 4.293998 5.419287 3.404112 1.219853 21 22 23 21 O 0.000000 22 O 2.220456 0.000000 23 O 2.220332 4.419796 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): 1.2962534 0.9132915 0.6797176 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 476.0999864382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000889 0.000009 0.000276 Rot= 1.000000 0.000003 0.000136 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159742581423 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010937 0.000002273 0.000495871 2 6 -0.000203810 -0.000004307 0.000184808 3 6 -0.000188477 0.000007954 0.000192883 4 6 0.000011374 0.000007279 0.000488176 5 1 -0.000001570 -0.000006902 0.000036946 6 1 -0.000002444 0.000008656 0.000036225 7 6 -0.000049131 -0.000008082 -0.000182719 8 1 0.000002676 -0.000000477 -0.000028740 9 6 -0.000042606 -0.000009453 -0.000175583 10 1 0.000003859 -0.000002032 -0.000027645 11 1 -0.000014660 0.000001881 0.000014726 12 1 -0.000017216 -0.000001733 0.000012798 13 6 -0.000792507 -0.000000296 0.000198340 14 1 -0.000068524 0.000004859 -0.000026371 15 1 -0.000102064 0.000006788 0.000046983 16 6 -0.000815981 0.000022304 0.000196141 17 1 -0.000107268 -0.000002832 0.000047569 18 1 -0.000070824 -0.000005656 -0.000029297 19 6 0.000296845 -0.000018691 0.000028088 20 6 0.000293005 0.000018465 0.000014524 21 8 0.000696171 -0.000004218 -0.001116164 22 8 0.000590738 -0.000103414 -0.000195577 23 8 0.000571477 0.000087632 -0.000211984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116164 RMS 0.000263757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015355346 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26275 NET REACTION COORDINATE UP TO THIS POINT = 5.55170 # OF POINTS ALONG THE PATH = 89 # 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 0.025759 0.775933 -0.824944 2 6 0 -1.185459 1.291641 -0.032721 3 6 0 -1.191394 -1.287161 -0.038828 4 6 0 0.022830 -0.773207 -0.827524 5 1 0 0.002733 1.186604 -1.867174 6 1 0 -0.000154 -1.180254 -1.871182 7 6 0 -2.407656 0.678572 -0.658711 8 1 0 -3.198006 1.325312 -1.048715 9 6 0 -2.410580 -0.665454 -0.662202 10 1 0 -3.203747 -1.306684 -1.055573 11 1 0 -1.221453 -2.404757 -0.056275 12 1 0 -1.210377 2.409436 -0.044678 13 6 0 -1.091575 -0.764220 1.401424 14 1 0 -1.959439 -1.151912 1.992173 15 1 0 -0.155949 -1.159019 1.875676 16 6 0 -1.087052 0.761266 1.404918 17 1 0 -0.148474 1.148258 1.879797 18 1 0 -1.951841 1.151359 1.998589 19 6 0 1.341404 1.140699 -0.176976 20 6 0 1.336322 -1.144934 -0.179016 21 8 0 2.065539 -0.004029 0.170757 22 8 0 1.876919 2.205645 0.082298 23 8 0 1.866740 -2.212626 0.079438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536431 0.000000 3 C 2.521070 2.578816 0.000000 4 C 1.549145 2.520966 1.536401 0.000000 5 H 1.120458 2.188161 3.299743 2.218589 0.000000 6 H 2.218548 3.300781 2.188151 1.120463 2.366864 7 C 2.441029 1.503823 2.393251 2.836093 2.743803 8 H 3.277889 2.254712 3.445486 3.850518 3.306637 9 C 2.835459 2.393196 1.503838 2.441398 3.272026 10 H 3.849700 3.445433 2.254709 3.278323 4.142064 11 H 3.501882 3.696648 1.118137 2.192035 4.204267 12 H 2.192072 1.118137 3.696650 3.501838 2.507677 13 C 2.928689 2.508416 1.535499 2.492025 3.960677 14 H 3.948891 3.266526 2.175581 3.467492 4.920705 15 H 3.327221 3.272247 2.180342 2.736439 4.419961 16 C 2.492157 1.535509 2.508255 2.927498 3.474929 17 H 2.735801 2.180280 3.271096 3.324299 3.750217 18 H 3.467590 2.175601 3.267373 3.948442 4.331942 19 C 1.511238 2.535474 3.511218 2.413481 2.156599 20 C 2.413405 3.509655 2.535593 1.511293 3.172445 21 O 2.400096 3.505588 3.506846 2.400179 3.134636 22 O 2.508776 3.197935 4.650689 3.624773 2.889889 23 O 3.624721 4.648482 3.197289 2.508887 4.338040 6 7 8 9 10 6 H 0.000000 7 C 3.274353 0.000000 8 H 4.144946 1.093174 0.000000 9 C 2.745325 1.344033 2.175449 0.000000 10 H 3.308204 2.175432 2.632011 1.093174 0.000000 11 H 2.506964 3.358113 4.336486 2.192339 2.476661 12 H 4.205548 2.192352 2.476709 3.358091 4.336472 13 C 3.474800 2.838640 3.847906 2.451140 3.285175 14 H 4.331872 3.252500 4.113111 2.736034 3.295605 15 H 3.750156 3.856169 4.896741 3.430422 4.231205 16 C 3.960263 2.451408 3.285512 2.839057 3.848484 17 H 4.417444 3.430529 4.231687 3.855961 4.896716 18 H 4.921446 2.737250 3.296854 3.254391 4.115477 19 C 3.171267 3.808029 4.626041 4.192257 5.236412 20 C 2.156581 4.191975 5.236280 3.808234 4.626742 21 O 3.133705 4.600373 5.564096 4.600755 5.564725 22 O 4.336334 4.608539 5.273428 5.213457 6.280475 23 O 2.890675 5.212903 6.280238 4.608605 5.274354 11 12 13 14 15 11 H 0.000000 12 H 4.814220 0.000000 13 C 2.198435 3.489616 0.000000 14 H 2.512048 4.170499 1.119142 0.000000 15 H 2.533692 4.187296 1.120793 1.807263 0.000000 16 C 3.489534 2.198410 1.525496 2.183157 2.185419 17 H 4.186117 2.534130 2.185372 2.929676 2.307293 18 H 4.171557 2.511467 2.183141 2.303292 2.928854 19 C 4.376421 2.852855 3.469791 4.566928 3.426973 20 C 2.853845 4.374616 2.921886 3.946663 2.539454 21 O 4.076684 4.074660 3.472722 4.564607 3.029151 22 O 5.556520 3.096619 4.401379 5.444121 4.320846 23 O 3.097138 5.554054 3.549247 4.407189 2.903072 16 17 18 19 20 16 C 0.000000 17 H 1.120804 0.000000 18 H 1.119141 1.807278 0.000000 19 C 2.922971 2.539706 3.946981 0.000000 20 C 3.466293 3.420827 4.563654 2.285639 0.000000 21 O 3.470974 3.024969 4.562371 1.398460 1.398485 22 O 3.552559 2.907110 4.409432 1.219880 3.403954 23 O 4.396114 4.312531 5.438851 3.403897 1.219881 21 22 23 21 O 0.000000 22 O 2.219473 0.000000 23 O 2.219406 4.418284 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): 1.2964335 0.9082980 0.6770781 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 475.7453977273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000801 0.000010 0.000273 Rot= 1.000000 0.000005 0.000168 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159864662178 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.66D-09 Max=8.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014463 -0.000005217 0.000269470 2 6 -0.000105467 -0.000010084 0.000127556 3 6 -0.000098610 0.000012633 0.000135464 4 6 0.000014340 0.000007433 0.000266967 5 1 -0.000001526 -0.000003260 0.000020310 6 1 -0.000002226 0.000003865 0.000020376 7 6 0.000033806 0.000002853 -0.000121140 8 1 0.000018425 -0.000005097 -0.000020055 9 6 0.000035608 -0.000011682 -0.000114300 10 1 0.000018498 0.000003452 -0.000019021 11 1 -0.000007131 0.000002065 0.000011798 12 1 -0.000008170 -0.000001906 0.000010134 13 6 -0.000394163 -0.000000823 0.000122371 14 1 -0.000025402 0.000004900 -0.000016946 15 1 -0.000061603 0.000005799 0.000027506 16 6 -0.000407608 0.000017451 0.000118763 17 1 -0.000065750 -0.000003470 0.000027230 18 1 -0.000025426 -0.000005595 -0.000020054 19 6 0.000165842 -0.000028675 0.000011606 20 6 0.000163991 0.000026224 0.000002953 21 8 0.000253746 -0.000001885 -0.000571237 22 8 0.000243877 -0.000040171 -0.000135205 23 8 0.000240485 0.000031190 -0.000154544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571237 RMS 0.000132124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000087 at pt 71 Maximum DWI gradient std dev = 0.028223778 at pt 196 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81661 # OF POINTS ALONG THE PATH = 90 # 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 0.025482 0.775987 -0.815358 2 6 0 -1.188787 1.291776 -0.028442 3 6 0 -1.194400 -1.287093 -0.033746 4 6 0 0.022457 -0.773305 -0.817927 5 1 0 0.001319 1.184771 -1.858818 6 1 0 -0.002340 -1.178497 -1.862772 7 6 0 -2.406570 0.678336 -0.663883 8 1 0 -3.193568 1.324984 -1.060718 9 6 0 -2.409402 -0.665725 -0.666807 10 1 0 -3.199120 -1.307300 -1.066456 11 1 0 -1.224285 -2.404707 -0.050619 12 1 0 -1.213830 2.409570 -0.040608 13 6 0 -1.106390 -0.763556 1.406709 14 1 0 -1.978903 -1.151485 1.990511 15 1 0 -0.174272 -1.157766 1.888106 16 6 0 -1.102566 0.761849 1.409789 17 1 0 -0.168166 1.149391 1.892193 18 1 0 -1.972760 1.151772 1.995733 19 6 0 1.345427 1.140738 -0.176795 20 6 0 1.340462 -1.145247 -0.179436 21 8 0 2.075664 -0.004231 0.157391 22 8 0 1.884303 2.205042 0.078188 23 8 0 1.874393 -2.212440 0.073888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520978 2.578881 0.000000 4 C 1.549298 2.520905 1.536118 0.000000 5 H 1.120935 2.185881 3.297081 2.217648 0.000000 6 H 2.217625 3.297677 2.185895 1.120935 2.363275 7 C 2.438720 1.504357 2.393604 2.833931 2.735375 8 H 3.274734 2.255182 3.445909 3.847672 3.296047 9 C 2.833595 2.393579 1.504359 2.438924 3.264476 10 H 3.847232 3.445883 2.255173 3.274977 4.132925 11 H 3.501937 3.696721 1.118141 2.191940 4.201910 12 H 2.191968 1.118141 3.696721 3.501903 2.506513 13 C 2.930684 2.508154 1.535170 2.494674 3.960639 14 H 3.950393 3.266494 2.175189 3.469263 4.919014 15 H 3.329868 3.271491 2.179656 2.740279 4.422414 16 C 2.494788 1.535176 2.508065 2.930033 3.475804 17 H 2.740030 2.179628 3.270910 3.328341 3.755005 18 H 3.469353 2.175201 3.266908 3.950126 4.330778 19 C 1.510981 2.543042 3.516468 2.413475 2.153547 20 C 2.413445 3.515535 2.543005 1.511010 3.169008 21 O 2.399631 3.517216 3.517895 2.399663 3.127576 22 O 2.509151 3.207695 4.656818 3.624920 2.887658 23 O 3.624904 4.655435 3.207077 2.509205 4.334143 6 7 8 9 10 6 H 0.000000 7 C 3.265806 0.000000 8 H 4.134567 1.093159 0.000000 9 C 2.736277 1.344067 2.175547 0.000000 10 H 3.296985 2.175534 2.632296 1.093158 0.000000 11 H 2.506120 3.358429 4.336931 2.192772 2.477136 12 H 4.202644 2.192778 2.477159 3.358416 4.336919 13 C 3.475717 2.838462 3.847922 2.450893 3.285076 14 H 4.330741 3.252222 4.113187 2.735439 3.295187 15 H 3.754873 3.855784 4.896505 3.430086 4.231017 16 C 3.960441 2.451024 3.285242 2.838668 3.848208 17 H 4.421123 3.430142 4.231262 3.855680 4.896491 18 H 4.919427 2.736035 3.295796 3.253163 4.114365 19 C 3.168257 3.811634 4.627931 4.195493 5.238063 20 C 2.153566 4.195283 5.237951 3.811687 4.628269 21 O 3.126989 4.607691 5.569148 4.607895 5.569483 22 O 4.333023 4.614445 5.277915 5.218450 6.283944 23 O 2.888220 5.218001 6.283703 4.614310 5.278276 11 12 13 14 15 11 H 0.000000 12 H 4.814299 0.000000 13 C 2.197972 3.489269 0.000000 14 H 2.511220 4.170359 1.119193 0.000000 15 H 2.532991 4.186467 1.120710 1.807546 0.000000 16 C 3.489224 2.197958 1.525413 2.183129 2.185277 17 H 4.185872 2.533216 2.185252 2.929585 2.307169 18 H 4.170889 2.510919 2.183123 2.303271 2.929182 19 C 4.380585 2.859769 3.485001 4.582867 3.443315 20 C 2.860203 4.379545 2.940856 3.965715 2.563066 21 O 4.085978 4.084901 3.501834 4.595219 3.064021 22 O 5.561448 3.107150 4.418347 5.463297 4.338434 23 O 3.107133 5.559965 3.572219 4.432489 2.932704 16 17 18 19 20 16 C 0.000000 17 H 1.120717 0.000000 18 H 1.119200 1.807563 0.000000 19 C 2.941679 2.563543 3.966152 0.000000 20 C 3.482964 3.439909 4.580949 2.285993 0.000000 21 O 3.500932 3.061888 4.594081 1.398528 1.398532 22 O 3.574543 2.935583 4.434331 1.219896 3.403905 23 O 4.415122 4.333612 5.460036 3.403887 1.219899 21 22 23 21 O 0.000000 22 O 2.218959 0.000000 23 O 2.218934 4.417495 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): 1.2962207 0.9035996 0.6746114 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 475.4025711672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000782 0.000024 0.000284 Rot= 1.000000 0.000016 0.000180 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909007028 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.55D-09 Max=7.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022575 -0.000007639 0.000036881 2 6 -0.000025762 -0.000013765 0.000019486 3 6 -0.000025543 0.000015733 0.000023407 4 6 0.000025066 0.000005409 0.000037388 5 1 0.000002061 0.000000055 0.000003203 6 1 0.000001941 -0.000000075 0.000003818 7 6 0.000016008 0.000009433 0.000000458 8 1 0.000016982 -0.000009003 0.000006436 9 6 0.000016086 -0.000012125 0.000004039 10 1 0.000015537 0.000007003 0.000006315 11 1 -0.000001162 0.000002593 0.000001965 12 1 -0.000000880 -0.000002388 0.000000874 13 6 -0.000033545 -0.000005523 -0.000000458 14 1 0.000015099 0.000005076 -0.000013727 15 1 -0.000026250 0.000005362 0.000002540 16 6 -0.000037778 0.000016617 -0.000003158 17 1 -0.000029649 -0.000004806 0.000000697 18 1 0.000018835 -0.000006709 -0.000017559 19 6 0.000059200 -0.000021758 0.000009935 20 6 0.000059877 0.000013048 0.000006291 21 8 -0.000091614 0.000001993 -0.000076744 22 8 0.000001034 -0.000024800 -0.000018021 23 8 0.000001883 0.000026269 -0.000034066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091614 RMS 0.000023721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.127742354 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815375 2 6 0 -1.188730 1.291765 -0.028413 3 6 0 -1.194358 -1.287097 -0.033767 4 6 0 0.022497 -0.773298 -0.817949 5 1 0 0.001316 1.184784 -1.858828 6 1 0 -0.002293 -1.178492 -1.862791 7 6 0 -2.406508 0.678347 -0.663809 8 1 0 -3.193496 1.325008 -1.060570 9 6 0 -2.409345 -0.665714 -0.666766 10 1 0 -3.199059 -1.307280 -1.066373 11 1 0 -1.224238 -2.404710 -0.050669 12 1 0 -1.213755 2.409560 -0.040559 13 6 0 -1.106419 -0.763595 1.406668 14 1 0 -1.978997 -1.151497 1.990339 15 1 0 -0.174447 -1.157853 1.888232 16 6 0 -1.102565 0.761810 1.409772 17 1 0 -0.168290 1.149348 1.892332 18 1 0 -1.972791 1.151712 1.995616 19 6 0 1.345450 1.140744 -0.176850 20 6 0 1.340472 -1.145233 -0.179456 21 8 0 2.075560 -0.004216 0.157341 22 8 0 1.884267 2.205053 0.078180 23 8 0 1.874320 -2.212425 0.073972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536121 0.000000 5 H 1.120934 2.185881 3.297071 2.217647 0.000000 6 H 2.217623 3.297689 2.185896 1.120933 2.363282 7 C 2.438696 1.504325 2.393580 2.833919 2.735355 8 H 3.274686 2.255114 3.445862 3.847643 3.296013 9 C 2.833573 2.393559 1.504326 2.438911 3.264451 10 H 3.847192 3.445842 2.255108 3.274947 4.132889 11 H 3.501928 3.696713 1.118140 2.191934 4.201891 12 H 2.191959 1.118140 3.696713 3.501890 2.506507 13 C 2.930710 2.508134 1.535135 2.494688 3.960646 14 H 3.950354 3.266407 2.175098 3.469222 4.918936 15 H 3.330048 3.271532 2.179680 2.740454 4.422589 16 C 2.494803 1.535139 2.508037 2.930028 3.475803 17 H 2.740189 2.179642 3.270923 3.328452 3.755160 18 H 3.469303 2.175099 3.266824 3.950062 4.330696 19 C 1.510956 2.543011 3.516462 2.413456 2.153528 20 C 2.413421 3.515486 2.542973 1.510983 3.169007 21 O 2.399496 3.517052 3.517764 2.399530 3.127482 22 O 2.509108 3.207610 4.656777 3.624887 2.887638 23 O 3.624863 4.655331 3.206965 2.509155 4.334153 6 7 8 9 10 6 H 0.000000 7 C 3.265832 0.000000 8 H 4.134591 1.093133 0.000000 9 C 2.736297 1.344067 2.175534 0.000000 10 H 3.296996 2.175525 2.632301 1.093134 0.000000 11 H 2.506102 3.358413 4.336896 2.192752 2.477080 12 H 4.202652 2.192761 2.477105 3.358405 4.336892 13 C 3.475715 2.838362 3.847780 2.450781 3.284916 14 H 4.330670 3.252014 4.112922 2.735213 3.294892 15 H 3.755028 3.855728 4.896395 3.430013 4.230875 16 C 3.960434 2.450912 3.285083 2.838575 3.848080 17 H 4.421238 3.430061 4.231117 3.855615 4.896379 18 H 4.919352 2.735822 3.295515 3.252982 4.114141 19 C 3.168228 3.811578 4.627844 4.195449 5.237999 20 C 2.153542 4.195224 5.237873 3.811632 4.628199 21 O 3.126872 4.607506 5.568939 4.607722 5.569296 22 O 4.332996 4.614340 5.277774 5.218367 6.283844 23 O 2.888208 5.217889 6.283579 4.614195 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814291 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511159 4.170284 1.119167 0.000000 15 H 2.532993 4.186505 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185882 2.533218 2.185247 2.929532 2.307213 18 H 4.170821 2.510841 2.183085 2.303223 2.929106 19 C 4.380578 2.859719 3.485067 4.582906 3.443573 20 C 2.860176 4.379488 2.940869 3.965719 2.563293 21 O 4.085866 4.084736 3.501779 4.595168 3.064211 22 O 5.561413 3.107034 4.418365 5.463295 4.338631 23 O 3.107020 5.559862 3.572113 4.432391 2.932764 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941723 2.563785 3.966163 0.000000 20 C 3.482943 3.440025 4.580896 2.285985 0.000000 21 O 3.500836 3.061987 4.593971 1.398456 1.398466 22 O 3.574528 2.935754 4.434296 1.219884 3.403896 23 O 4.415006 4.333614 5.459890 3.403874 1.219884 21 22 23 21 O 0.000000 22 O 2.218947 0.000000 23 O 2.218927 4.417491 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): 1.2962339 0.9036405 0.6746321 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 475.4071838589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025557 A.U. after 8 cycles NFock= 7 Conv=0.48D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000257 -0.000000402 0.000021633 2 6 -0.000007833 0.000000798 0.000007854 3 6 -0.000006315 0.000000628 0.000013801 4 6 -0.000000979 -0.000000704 0.000022345 5 1 -0.000000095 -0.000000430 0.000001567 6 1 -0.000000549 0.000000246 0.000001673 7 6 0.000002704 -0.000001456 -0.000012934 8 1 0.000000874 -0.000000214 -0.000002497 9 6 0.000003062 -0.000001542 -0.000009059 10 1 0.000000935 -0.000000269 -0.000001857 11 1 -0.000000471 0.000000047 0.000001430 12 1 -0.000000703 0.000000064 0.000000455 13 6 -0.000033103 0.000004439 0.000013267 14 1 -0.000003607 0.000000323 -0.000000149 15 1 -0.000003427 0.000000647 0.000002517 16 6 -0.000036511 0.000004270 0.000010043 17 1 -0.000003988 0.000000621 0.000002351 18 1 -0.000004201 0.000000308 -0.000000792 19 6 0.000008481 -0.000000644 0.000002375 20 6 0.000009609 -0.000001475 -0.000001583 21 8 0.000026035 -0.000001740 -0.000031041 22 8 0.000022891 -0.000002752 -0.000013393 23 8 0.000027449 -0.000000763 -0.000028007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036511 RMS 0.000011098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922384 Magnitude of analytic gradient = 0.0000921871 Magnitude of difference = 0.0000001275 Angle between gradients (degrees)= 0.0725 Pt 91 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169169567 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174455 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847191 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919352 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807449 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485075 4.582914 3.443588 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107018 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071762907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025595 A.U. after 5 cycles NFock= 4 Conv=0.42D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000342 -0.000000384 0.000021637 2 6 -0.000007991 0.000000816 0.000007808 3 6 -0.000006425 0.000000631 0.000013783 4 6 -0.000001103 -0.000000705 0.000022330 5 1 -0.000000098 -0.000000428 0.000001568 6 1 -0.000000558 0.000000247 0.000001669 7 6 0.000002515 -0.000001444 -0.000013093 8 1 0.000000845 -0.000000204 -0.000002531 9 6 0.000002882 -0.000001532 -0.000009184 10 1 0.000000922 -0.000000263 -0.000001879 11 1 -0.000000480 0.000000046 0.000001428 12 1 -0.000000722 0.000000066 0.000000452 13 6 -0.000032926 0.000004445 0.000013294 14 1 -0.000003544 0.000000326 -0.000000127 15 1 -0.000003384 0.000000660 0.000002465 16 6 -0.000036415 0.000004292 0.000010095 17 1 -0.000003942 0.000000623 0.000002324 18 1 -0.000004189 0.000000320 -0.000000751 19 6 0.000008374 -0.000000613 0.000002486 20 6 0.000009515 -0.000001467 -0.000001498 21 8 0.000026395 -0.000001809 -0.000031059 22 8 0.000023000 -0.000002829 -0.000013306 23 8 0.000027673 -0.000000795 -0.000027910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036415 RMS 0.000011108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922595 Magnitude of analytic gradient = 0.0000922711 Magnitude of difference = 0.0000001211 Angle between gradients (degrees)= 0.0748 Pt 91 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169192177 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102564 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157343 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295514 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107018 5.559857 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500834 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071757650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025586 A.U. after 2 cycles NFock= 1 Conv=0.35D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000350 -0.000000390 0.000021640 2 6 -0.000007988 0.000000819 0.000007795 3 6 -0.000006440 0.000000631 0.000013766 4 6 -0.000001086 -0.000000708 0.000022338 5 1 -0.000000095 -0.000000429 0.000001567 6 1 -0.000000557 0.000000247 0.000001672 7 6 0.000002506 -0.000001446 -0.000013089 8 1 0.000000852 -0.000000214 -0.000002525 9 6 0.000002888 -0.000001534 -0.000009191 10 1 0.000000918 -0.000000269 -0.000001879 11 1 -0.000000483 0.000000046 0.000001432 12 1 -0.000000721 0.000000066 0.000000447 13 6 -0.000032912 0.000004472 0.000013296 14 1 -0.000003570 0.000000313 -0.000000102 15 1 -0.000003357 0.000000660 0.000002471 16 6 -0.000036427 0.000004302 0.000010091 17 1 -0.000003943 0.000000628 0.000002319 18 1 -0.000004186 0.000000312 -0.000000757 19 6 0.000008417 -0.000000680 0.000002471 20 6 0.000009533 -0.000001459 -0.000001452 21 8 0.000026312 -0.000001780 -0.000031046 22 8 0.000023011 -0.000002797 -0.000013278 23 8 0.000027678 -0.000000789 -0.000027987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036427 RMS 0.000011108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922678 Magnitude of analytic gradient = 0.0000922714 Magnitude of difference = 0.0000001014 Angle between gradients (degrees)= 0.0629 Pt 91 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169195875 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028409 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325010 -1.060565 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050674 12 1 0 -1.213752 2.409559 -0.040552 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979006 -1.151500 1.990333 15 1 0 -0.174455 -1.157862 1.888235 16 6 0 -1.102565 0.761805 1.409775 17 1 0 -0.168289 1.149340 1.892336 18 1 0 -1.972791 1.151708 1.995618 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075558 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874319 -2.212424 0.073973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847643 3.296010 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847191 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930027 3.475804 17 H 2.740191 2.179642 3.270921 3.328450 3.755163 18 H 3.469304 2.175099 3.266825 3.950061 4.330696 19 C 1.510956 2.543011 3.516464 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517764 2.399530 3.127485 22 O 2.509108 3.207611 4.656780 3.624887 2.887636 23 O 3.624863 4.655328 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265834 0.000000 8 H 4.134594 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252008 4.112914 2.735208 3.294885 15 H 3.755032 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421237 3.430060 4.231117 3.855614 4.896378 18 H 4.919352 2.735821 3.295513 3.252983 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607503 5.568937 4.607721 5.569295 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283578 4.614194 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511159 4.170281 1.119167 0.000000 15 H 2.532992 4.186507 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485075 4.582913 3.443587 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085867 4.084731 3.501782 4.595172 3.064220 22 O 5.561417 3.107033 4.418376 5.463306 4.338649 23 O 3.107019 5.559858 3.572112 4.432393 2.932767 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440019 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593967 1.398456 1.398466 22 O 3.574536 2.935765 4.434303 1.219884 3.403896 23 O 4.415001 4.333606 5.459886 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071765287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025643 A.U. after 4 cycles NFock= 3 Conv=0.39D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000354 -0.000000388 0.000021643 2 6 -0.000007990 0.000000820 0.000007810 3 6 -0.000006429 0.000000634 0.000013765 4 6 -0.000001087 -0.000000708 0.000022334 5 1 -0.000000100 -0.000000428 0.000001568 6 1 -0.000000555 0.000000248 0.000001672 7 6 0.000002504 -0.000001446 -0.000013084 8 1 0.000000854 -0.000000213 -0.000002526 9 6 0.000002888 -0.000001533 -0.000009196 10 1 0.000000917 -0.000000268 -0.000001882 11 1 -0.000000483 0.000000047 0.000001426 12 1 -0.000000720 0.000000066 0.000000453 13 6 -0.000032916 0.000004472 0.000013290 14 1 -0.000003579 0.000000315 -0.000000109 15 1 -0.000003363 0.000000653 0.000002478 16 6 -0.000036420 0.000004303 0.000010092 17 1 -0.000003942 0.000000622 0.000002318 18 1 -0.000004181 0.000000314 -0.000000756 19 6 0.000008380 -0.000000668 0.000002519 20 6 0.000009550 -0.000001484 -0.000001539 21 8 0.000026371 -0.000001788 -0.000031091 22 8 0.000023011 -0.000002798 -0.000013303 23 8 0.000027643 -0.000000769 -0.000027884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036420 RMS 0.000011107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922726 Magnitude of analytic gradient = 0.0000922654 Magnitude of difference = 0.0000001048 Angle between gradients (degrees)= 0.0649 Pt 91 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169192587 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168288 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485075 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107018 5.559858 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500834 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071756328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025593 A.U. after 4 cycles NFock= 3 Conv=0.37D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000347 -0.000000390 0.000021638 2 6 -0.000007988 0.000000819 0.000007805 3 6 -0.000006434 0.000000631 0.000013763 4 6 -0.000001085 -0.000000704 0.000022332 5 1 -0.000000099 -0.000000428 0.000001567 6 1 -0.000000556 0.000000247 0.000001671 7 6 0.000002513 -0.000001444 -0.000013096 8 1 0.000000853 -0.000000212 -0.000002527 9 6 0.000002881 -0.000001532 -0.000009184 10 1 0.000000918 -0.000000267 -0.000001879 11 1 -0.000000483 0.000000046 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032919 0.000004463 0.000013291 14 1 -0.000003571 0.000000315 -0.000000108 15 1 -0.000003362 0.000000656 0.000002472 16 6 -0.000036418 0.000004294 0.000010093 17 1 -0.000003940 0.000000624 0.000002321 18 1 -0.000004186 0.000000315 -0.000000754 19 6 0.000008406 -0.000000674 0.000002479 20 6 0.000009539 -0.000001446 -0.000001492 21 8 0.000026321 -0.000001786 -0.000031060 22 8 0.000023013 -0.000002800 -0.000013293 23 8 0.000027666 -0.000000795 -0.000027919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036418 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922654 Magnitude of analytic gradient = 0.0000922538 Magnitude of difference = 0.0000000412 Angle between gradients (degrees)= 0.0245 Pt 91 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169196083 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755163 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563300 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107018 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593967 1.398456 1.398466 22 O 3.574537 2.935766 4.434304 1.219884 3.403896 23 O 4.415000 4.333604 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071752672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025602 A.U. after 2 cycles NFock= 1 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000355 -0.000000389 0.000021645 2 6 -0.000007991 0.000000819 0.000007800 3 6 -0.000006436 0.000000632 0.000013760 4 6 -0.000001087 -0.000000706 0.000022335 5 1 -0.000000096 -0.000000428 0.000001567 6 1 -0.000000555 0.000000248 0.000001671 7 6 0.000002498 -0.000001444 -0.000013068 8 1 0.000000852 -0.000000213 -0.000002523 9 6 0.000002896 -0.000001531 -0.000009211 10 1 0.000000919 -0.000000268 -0.000001883 11 1 -0.000000483 0.000000047 0.000001429 12 1 -0.000000720 0.000000066 0.000000450 13 6 -0.000032914 0.000004468 0.000013289 14 1 -0.000003574 0.000000315 -0.000000107 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036415 0.000004298 0.000010091 17 1 -0.000003940 0.000000624 0.000002317 18 1 -0.000004182 0.000000313 -0.000000754 19 6 0.000008395 -0.000000672 0.000002499 20 6 0.000009555 -0.000001468 -0.000001529 21 8 0.000026388 -0.000001784 -0.000031161 22 8 0.000022991 -0.000002798 -0.000013254 23 8 0.000027615 -0.000000782 -0.000027838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036415 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922554 Magnitude of analytic gradient = 0.0000922555 Magnitude of difference = 0.0000001570 Angle between gradients (degrees)= 0.0975 Pt 91 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169196059 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817950 5 1 0 0.001312 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050676 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102564 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176853 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075560 -0.004214 0.157341 22 8 0 1.884268 2.205055 0.078173 23 8 0 1.874317 -2.212424 0.073977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132883 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330057 3.271535 2.179680 2.740459 4.422598 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517050 3.517766 2.399530 3.127484 22 O 2.509108 3.207611 4.656780 3.624887 2.887636 23 O 3.624863 4.655326 3.206962 2.509154 4.334156 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735207 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114143 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126871 4.607504 5.568937 4.607722 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283843 23 O 2.888208 5.217887 6.283577 4.614193 5.278147 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563300 21 O 4.085868 4.084732 3.501785 4.595175 3.064224 22 O 5.561417 3.107032 4.418376 5.463306 4.338651 23 O 3.107017 5.559857 3.572109 4.432390 2.932764 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500835 3.061983 4.593969 1.398456 1.398466 22 O 3.574536 2.935765 4.434302 1.219884 3.403896 23 O 4.414998 4.333602 5.459883 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071768722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025529 A.U. after 4 cycles NFock= 3 Conv=0.73D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000342 -0.000000392 0.000021633 2 6 -0.000007982 0.000000819 0.000007808 3 6 -0.000006432 0.000000631 0.000013762 4 6 -0.000001082 -0.000000702 0.000022328 5 1 -0.000000100 -0.000000429 0.000001567 6 1 -0.000000557 0.000000247 0.000001671 7 6 0.000002518 -0.000001444 -0.000013106 8 1 0.000000854 -0.000000211 -0.000002529 9 6 0.000002875 -0.000001530 -0.000009175 10 1 0.000000917 -0.000000267 -0.000001878 11 1 -0.000000483 0.000000046 0.000001427 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032914 0.000004462 0.000013288 14 1 -0.000003572 0.000000314 -0.000000107 15 1 -0.000003360 0.000000656 0.000002473 16 6 -0.000036418 0.000004293 0.000010092 17 1 -0.000003941 0.000000624 0.000002321 18 1 -0.000004186 0.000000313 -0.000000756 19 6 0.000008407 -0.000000692 0.000002478 20 6 0.000009521 -0.000001433 -0.000001462 21 8 0.000026268 -0.000001784 -0.000031005 22 8 0.000023032 -0.000002790 -0.000013320 23 8 0.000027696 -0.000000798 -0.000027964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036418 RMS 0.000011105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922521 Magnitude of analytic gradient = 0.0000922433 Magnitude of difference = 0.0000001740 Angle between gradients (degrees)= 0.1079 Pt 91 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169201867 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060565 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874319 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930027 3.475804 17 H 2.740191 2.179642 3.270921 3.328449 3.755163 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919352 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607503 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614194 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563300 21 O 4.085868 4.084731 3.501783 4.595173 3.064221 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107019 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593967 1.398456 1.398466 22 O 3.574537 2.935766 4.434304 1.219884 3.403896 23 O 4.415000 4.333604 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071752669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025603 A.U. after 4 cycles NFock= 3 Conv=0.76D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000361 -0.000000386 0.000021648 2 6 -0.000007989 0.000000818 0.000007801 3 6 -0.000006437 0.000000633 0.000013756 4 6 -0.000001093 -0.000000710 0.000022341 5 1 -0.000000096 -0.000000428 0.000001567 6 1 -0.000000554 0.000000247 0.000001672 7 6 0.000002505 -0.000001443 -0.000013083 8 1 0.000000853 -0.000000214 -0.000002523 9 6 0.000002890 -0.000001532 -0.000009197 10 1 0.000000917 -0.000000268 -0.000001881 11 1 -0.000000482 0.000000047 0.000001428 12 1 -0.000000719 0.000000066 0.000000451 13 6 -0.000032913 0.000004468 0.000013289 14 1 -0.000003574 0.000000314 -0.000000107 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036414 0.000004298 0.000010089 17 1 -0.000003942 0.000000624 0.000002317 18 1 -0.000004182 0.000000313 -0.000000756 19 6 0.000008381 -0.000000649 0.000002509 20 6 0.000009532 -0.000001494 -0.000001475 21 8 0.000026389 -0.000001784 -0.000031099 22 8 0.000023008 -0.000002808 -0.000013299 23 8 0.000027644 -0.000000766 -0.000027922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036414 RMS 0.000011109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922484 Magnitude of analytic gradient = 0.0000922770 Magnitude of difference = 0.0000000882 Angle between gradients (degrees)= 0.0518 Pt 91 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169194024 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102564 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157343 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422598 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607722 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107032 4.418377 5.463307 4.338651 23 O 3.107018 5.559857 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500834 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071758130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025587 A.U. after 3 cycles NFock= 2 Conv=0.78D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000346 -0.000000390 0.000021637 2 6 -0.000007986 0.000000820 0.000007807 3 6 -0.000006435 0.000000631 0.000013766 4 6 -0.000001082 -0.000000705 0.000022331 5 1 -0.000000099 -0.000000428 0.000001567 6 1 -0.000000557 0.000000248 0.000001671 7 6 0.000002512 -0.000001445 -0.000013097 8 1 0.000000854 -0.000000212 -0.000002529 9 6 0.000002880 -0.000001531 -0.000009183 10 1 0.000000917 -0.000000268 -0.000001880 11 1 -0.000000484 0.000000046 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032918 0.000004466 0.000013292 14 1 -0.000003573 0.000000314 -0.000000106 15 1 -0.000003360 0.000000656 0.000002474 16 6 -0.000036422 0.000004296 0.000010095 17 1 -0.000003941 0.000000625 0.000002321 18 1 -0.000004186 0.000000313 -0.000000756 19 6 0.000008408 -0.000000678 0.000002478 20 6 0.000009540 -0.000001458 -0.000001497 21 8 0.000026304 -0.000001784 -0.000031027 22 8 0.000023021 -0.000002798 -0.000013307 23 8 0.000027672 -0.000000783 -0.000027938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036422 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922711 Magnitude of analytic gradient = 0.0000922514 Magnitude of difference = 0.0000000776 Angle between gradients (degrees)= 0.0466 Pt 91 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169196199 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060565 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075558 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078171 23 8 0 1.874319 -2.212424 0.073974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740191 2.179642 3.270921 3.328449 3.755163 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517764 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919352 2.735822 3.295513 3.252983 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607503 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218368 6.283844 23 O 2.888207 5.217887 6.283578 4.614194 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485075 4.582914 3.443588 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085867 4.084731 3.501782 4.595172 3.064221 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107019 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061981 4.593967 1.398456 1.398466 22 O 3.574537 2.935766 4.434304 1.219884 3.403896 23 O 4.415000 4.333605 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071749787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025614 A.U. after 4 cycles NFock= 3 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000356 -0.000000388 0.000021644 2 6 -0.000007989 0.000000819 0.000007802 3 6 -0.000006436 0.000000632 0.000013760 4 6 -0.000001089 -0.000000708 0.000022338 5 1 -0.000000097 -0.000000428 0.000001567 6 1 -0.000000555 0.000000247 0.000001671 7 6 0.000002505 -0.000001444 -0.000013083 8 1 0.000000853 -0.000000214 -0.000002524 9 6 0.000002889 -0.000001532 -0.000009197 10 1 0.000000918 -0.000000268 -0.000001881 11 1 -0.000000483 0.000000047 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032915 0.000004468 0.000013289 14 1 -0.000003574 0.000000314 -0.000000106 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036419 0.000004299 0.000010090 17 1 -0.000003941 0.000000624 0.000002317 18 1 -0.000004182 0.000000313 -0.000000756 19 6 0.000008391 -0.000000663 0.000002500 20 6 0.000009537 -0.000001477 -0.000001489 21 8 0.000026369 -0.000001785 -0.000031098 22 8 0.000023007 -0.000002802 -0.000013289 23 8 0.000027647 -0.000000777 -0.000027908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036419 RMS 0.000011108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922572 Magnitude of analytic gradient = 0.0000922690 Magnitude of difference = 0.0000000621 Angle between gradients (degrees)= 0.0379 Pt 91 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169193493 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107032 4.418377 5.463307 4.338651 23 O 3.107018 5.559857 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500834 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071755330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025590 A.U. after 4 cycles NFock= 3 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000347 -0.000000391 0.000021639 2 6 -0.000007987 0.000000820 0.000007806 3 6 -0.000006434 0.000000631 0.000013763 4 6 -0.000001083 -0.000000705 0.000022332 5 1 -0.000000098 -0.000000428 0.000001567 6 1 -0.000000556 0.000000247 0.000001671 7 6 0.000002509 -0.000001445 -0.000013091 8 1 0.000000853 -0.000000212 -0.000002527 9 6 0.000002883 -0.000001531 -0.000009189 10 1 0.000000918 -0.000000268 -0.000001880 11 1 -0.000000483 0.000000046 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032918 0.000004466 0.000013291 14 1 -0.000003573 0.000000314 -0.000000106 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036419 0.000004296 0.000010093 17 1 -0.000003940 0.000000624 0.000002320 18 1 -0.000004185 0.000000314 -0.000000755 19 6 0.000008403 -0.000000679 0.000002484 20 6 0.000009542 -0.000001454 -0.000001497 21 8 0.000026320 -0.000001784 -0.000031061 22 8 0.000023016 -0.000002797 -0.000013294 23 8 0.000027661 -0.000000788 -0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036419 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922649 Magnitude of analytic gradient = 0.0000922532 Magnitude of difference = 0.0000000331 Angle between gradients (degrees)= 0.0192 Pt 91 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169196096 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563300 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107018 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593967 1.398456 1.398466 22 O 3.574537 2.935766 4.434304 1.219884 3.403896 23 O 4.415000 4.333604 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071752862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025598 A.U. after 2 cycles NFock= 1 Conv=0.43D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000355 -0.000000389 0.000021644 2 6 -0.000007989 0.000000819 0.000007802 3 6 -0.000006437 0.000000632 0.000013757 4 6 -0.000001087 -0.000000706 0.000022336 5 1 -0.000000097 -0.000000428 0.000001567 6 1 -0.000000554 0.000000248 0.000001671 7 6 0.000002504 -0.000001443 -0.000013079 8 1 0.000000853 -0.000000213 -0.000002523 9 6 0.000002890 -0.000001531 -0.000009201 10 1 0.000000918 -0.000000267 -0.000001881 11 1 -0.000000483 0.000000047 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032915 0.000004466 0.000013288 14 1 -0.000003573 0.000000315 -0.000000106 15 1 -0.000003361 0.000000655 0.000002473 16 6 -0.000036415 0.000004296 0.000010091 17 1 -0.000003940 0.000000623 0.000002317 18 1 -0.000004182 0.000000313 -0.000000754 19 6 0.000008399 -0.000000672 0.000002491 20 6 0.000009546 -0.000001467 -0.000001508 21 8 0.000026385 -0.000001784 -0.000031154 22 8 0.000022989 -0.000002797 -0.000013255 23 8 0.000027625 -0.000000782 -0.000027855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036415 RMS 0.000011107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922557 Magnitude of analytic gradient = 0.0000922593 Magnitude of difference = 0.0000001327 Angle between gradients (degrees)= 0.0824 Pt 91 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169195615 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817950 5 1 0 0.001312 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102564 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176853 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075560 -0.004214 0.157342 22 8 0 1.884268 2.205055 0.078173 23 8 0 1.874318 -2.212424 0.073977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132883 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330057 3.271535 2.179680 2.740459 4.422598 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517766 2.399530 3.127484 22 O 2.509108 3.207611 4.656780 3.624887 2.887636 23 O 3.624863 4.655326 3.206962 2.509154 4.334156 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735207 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114143 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126871 4.607504 5.568937 4.607722 5.569296 22 O 4.332993 4.614338 5.277772 5.218367 6.283843 23 O 2.888208 5.217887 6.283577 4.614193 5.278147 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563300 21 O 4.085868 4.084731 3.501785 4.595175 3.064224 22 O 5.561417 3.107032 4.418376 5.463306 4.338651 23 O 3.107018 5.559857 3.572110 4.432390 2.932764 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482938 3.440018 4.580893 2.285985 0.000000 21 O 3.500835 3.061983 4.593969 1.398456 1.398466 22 O 3.574536 2.935765 4.434302 1.219884 3.403896 23 O 4.414999 4.333603 5.459883 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071767315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025537 A.U. after 4 cycles NFock= 3 Conv=0.64D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000343 -0.000000392 0.000021634 2 6 -0.000007984 0.000000819 0.000007806 3 6 -0.000006432 0.000000631 0.000013765 4 6 -0.000001081 -0.000000702 0.000022329 5 1 -0.000000099 -0.000000428 0.000001567 6 1 -0.000000558 0.000000247 0.000001671 7 6 0.000002513 -0.000001444 -0.000013097 8 1 0.000000854 -0.000000212 -0.000002529 9 6 0.000002880 -0.000001530 -0.000009183 10 1 0.000000918 -0.000000268 -0.000001880 11 1 -0.000000483 0.000000046 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032915 0.000004464 0.000013288 14 1 -0.000003573 0.000000314 -0.000000107 15 1 -0.000003360 0.000000656 0.000002474 16 6 -0.000036417 0.000004294 0.000010093 17 1 -0.000003940 0.000000625 0.000002321 18 1 -0.000004186 0.000000313 -0.000000756 19 6 0.000008401 -0.000000690 0.000002485 20 6 0.000009531 -0.000001438 -0.000001478 21 8 0.000026273 -0.000001783 -0.000031010 22 8 0.000023036 -0.000002792 -0.000013319 23 8 0.000027686 -0.000000796 -0.000027954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036417 RMS 0.000011105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922545 Magnitude of analytic gradient = 0.0000922436 Magnitude of difference = 0.0000001506 Angle between gradients (degrees)= 0.0933 Pt 91 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169201019 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060565 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874319 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740191 2.179642 3.270921 3.328449 3.755163 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218368 6.283844 23 O 2.888207 5.217887 6.283577 4.614194 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563300 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107018 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593967 1.398456 1.398466 22 O 3.574537 2.935766 4.434304 1.219884 3.403896 23 O 4.415000 4.333604 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071752788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025601 A.U. after 4 cycles NFock= 3 Conv=0.68D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000360 -0.000000386 0.000021648 2 6 -0.000007988 0.000000817 0.000007802 3 6 -0.000006438 0.000000632 0.000013756 4 6 -0.000001093 -0.000000709 0.000022340 5 1 -0.000000097 -0.000000428 0.000001567 6 1 -0.000000554 0.000000247 0.000001672 7 6 0.000002506 -0.000001443 -0.000013085 8 1 0.000000854 -0.000000214 -0.000002524 9 6 0.000002889 -0.000001532 -0.000009195 10 1 0.000000917 -0.000000268 -0.000001881 11 1 -0.000000482 0.000000047 0.000001428 12 1 -0.000000719 0.000000066 0.000000451 13 6 -0.000032913 0.000004468 0.000013289 14 1 -0.000003574 0.000000314 -0.000000107 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036415 0.000004298 0.000010088 17 1 -0.000003942 0.000000624 0.000002318 18 1 -0.000004182 0.000000313 -0.000000756 19 6 0.000008387 -0.000000653 0.000002508 20 6 0.000009529 -0.000001492 -0.000001476 21 8 0.000026383 -0.000001785 -0.000031097 22 8 0.000023005 -0.000002806 -0.000013299 23 8 0.000027648 -0.000000767 -0.000027921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036415 RMS 0.000011109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922495 Magnitude of analytic gradient = 0.0000922753 Magnitude of difference = 0.0000000786 Angle between gradients (degrees)= 0.0461 Pt 91 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169194136 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102564 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157343 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107032 4.418377 5.463307 4.338651 23 O 3.107018 5.559857 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500834 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071757895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025586 A.U. after 3 cycles NFock= 2 Conv=0.69D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000346 -0.000000391 0.000021637 2 6 -0.000007987 0.000000820 0.000007806 3 6 -0.000006434 0.000000631 0.000013766 4 6 -0.000001082 -0.000000705 0.000022332 5 1 -0.000000099 -0.000000428 0.000001567 6 1 -0.000000557 0.000000247 0.000001671 7 6 0.000002511 -0.000001445 -0.000013094 8 1 0.000000854 -0.000000212 -0.000002528 9 6 0.000002881 -0.000001531 -0.000009186 10 1 0.000000918 -0.000000268 -0.000001880 11 1 -0.000000483 0.000000046 0.000001428 12 1 -0.000000721 0.000000066 0.000000451 13 6 -0.000032918 0.000004466 0.000013291 14 1 -0.000003574 0.000000314 -0.000000106 15 1 -0.000003360 0.000000656 0.000002474 16 6 -0.000036421 0.000004296 0.000010095 17 1 -0.000003941 0.000000625 0.000002320 18 1 -0.000004186 0.000000313 -0.000000756 19 6 0.000008403 -0.000000676 0.000002479 20 6 0.000009543 -0.000001458 -0.000001496 21 8 0.000026308 -0.000001783 -0.000031032 22 8 0.000023023 -0.000002800 -0.000013305 23 8 0.000027668 -0.000000784 -0.000027936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036421 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922701 Magnitude of analytic gradient = 0.0000922522 Magnitude of difference = 0.0000000692 Angle between gradients (degrees)= 0.0415 Pt 91 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169196126 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060565 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075558 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078171 23 8 0 1.874319 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740191 2.179642 3.270921 3.328449 3.755163 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919352 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607503 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218368 6.283844 23 O 2.888207 5.217887 6.283578 4.614194 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485075 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085867 4.084731 3.501783 4.595173 3.064221 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107019 5.559858 3.572111 4.432392 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061981 4.593967 1.398456 1.398466 22 O 3.574537 2.935766 4.434304 1.219884 3.403896 23 O 4.415000 4.333605 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071749938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025613 A.U. after 4 cycles NFock= 3 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000356 -0.000000388 0.000021644 2 6 -0.000007989 0.000000819 0.000007802 3 6 -0.000006436 0.000000632 0.000013760 4 6 -0.000001090 -0.000000708 0.000022337 5 1 -0.000000097 -0.000000428 0.000001567 6 1 -0.000000555 0.000000247 0.000001671 7 6 0.000002506 -0.000001444 -0.000013085 8 1 0.000000853 -0.000000213 -0.000002524 9 6 0.000002888 -0.000001532 -0.000009196 10 1 0.000000918 -0.000000268 -0.000001881 11 1 -0.000000483 0.000000047 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032915 0.000004468 0.000013289 14 1 -0.000003574 0.000000314 -0.000000106 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036418 0.000004298 0.000010091 17 1 -0.000003941 0.000000624 0.000002318 18 1 -0.000004182 0.000000313 -0.000000756 19 6 0.000008394 -0.000000664 0.000002499 20 6 0.000009535 -0.000001476 -0.000001489 21 8 0.000026366 -0.000001785 -0.000031096 22 8 0.000023006 -0.000002801 -0.000013290 23 8 0.000027649 -0.000000778 -0.000027909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036418 RMS 0.000011108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922573 Magnitude of analytic gradient = 0.0000922680 Magnitude of difference = 0.0000000556 Angle between gradients (degrees)= 0.0339 Pt 91 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169193655 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066377 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107032 4.418377 5.463307 4.338651 23 O 3.107018 5.559857 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071755156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025592 A.U. after 3 cycles NFock= 2 Conv=0.10D-07 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000347 -0.000000391 0.000021637 2 6 -0.000007987 0.000000819 0.000007805 3 6 -0.000006435 0.000000631 0.000013764 4 6 -0.000001083 -0.000000705 0.000022331 5 1 -0.000000098 -0.000000428 0.000001567 6 1 -0.000000557 0.000000247 0.000001671 7 6 0.000002511 -0.000001444 -0.000013094 8 1 0.000000854 -0.000000212 -0.000002528 9 6 0.000002882 -0.000001531 -0.000009186 10 1 0.000000918 -0.000000268 -0.000001880 11 1 -0.000000483 0.000000046 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032917 0.000004466 0.000013291 14 1 -0.000003573 0.000000314 -0.000000106 15 1 -0.000003360 0.000000656 0.000002474 16 6 -0.000036420 0.000004296 0.000010093 17 1 -0.000003941 0.000000625 0.000002320 18 1 -0.000004185 0.000000313 -0.000000756 19 6 0.000008399 -0.000000679 0.000002490 20 6 0.000009536 -0.000001455 -0.000001485 21 8 0.000026306 -0.000001784 -0.000031030 22 8 0.000023026 -0.000002797 -0.000013313 23 8 0.000027674 -0.000000787 -0.000027945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036420 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922643 Magnitude of analytic gradient = 0.0000922546 Magnitude of difference = 0.0000000709 Angle between gradients (degrees)= 0.0436 Pt 91 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169195310 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060565 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168289 1.149339 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075558 -0.004214 0.157345 22 8 0 1.884269 2.205055 0.078171 23 8 0 1.874319 -2.212424 0.073974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740191 2.179642 3.270921 3.328449 3.755163 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517764 2.399530 3.127485 22 O 2.509108 3.207612 4.656781 3.624887 2.887635 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506101 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848079 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919352 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607503 5.568937 4.607721 5.569295 22 O 4.332992 4.614339 5.277772 5.218368 6.283844 23 O 2.888207 5.217887 6.283578 4.614194 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485075 4.582914 3.443588 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085867 4.084731 3.501782 4.595172 3.064221 22 O 5.561417 3.107033 4.418377 5.463307 4.338651 23 O 3.107019 5.559858 3.572112 4.432393 2.932766 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500833 3.061981 4.593967 1.398456 1.398466 22 O 3.574537 2.935767 4.434304 1.219884 3.403896 23 O 4.415000 4.333605 5.459885 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071746985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025623 A.U. after 4 cycles NFock= 3 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000356 -0.000000388 0.000021646 2 6 -0.000007989 0.000000819 0.000007802 3 6 -0.000006436 0.000000632 0.000013759 4 6 -0.000001090 -0.000000708 0.000022339 5 1 -0.000000097 -0.000000428 0.000001567 6 1 -0.000000555 0.000000247 0.000001672 7 6 0.000002506 -0.000001444 -0.000013084 8 1 0.000000853 -0.000000213 -0.000002524 9 6 0.000002889 -0.000001532 -0.000009196 10 1 0.000000918 -0.000000268 -0.000001881 11 1 -0.000000483 0.000000047 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032915 0.000004468 0.000013290 14 1 -0.000003574 0.000000314 -0.000000107 15 1 -0.000003361 0.000000655 0.000002474 16 6 -0.000036418 0.000004298 0.000010090 17 1 -0.000003941 0.000000624 0.000002318 18 1 -0.000004182 0.000000313 -0.000000755 19 6 0.000008396 -0.000000663 0.000002494 20 6 0.000009539 -0.000001478 -0.000001496 21 8 0.000026370 -0.000001784 -0.000031102 22 8 0.000023003 -0.000002802 -0.000013283 23 8 0.000027645 -0.000000776 -0.000027901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036418 RMS 0.000011108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922577 Magnitude of analytic gradient = 0.0000922674 Magnitude of difference = 0.0000000739 Angle between gradients (degrees)= 0.0455 Pt 91 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169192881 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025514 0.775989 -0.815374 2 6 0 -1.188728 1.291764 -0.028408 3 6 0 -1.194358 -1.287098 -0.033770 4 6 0 0.022498 -0.773297 -0.817949 5 1 0 0.001313 1.184785 -1.858827 6 1 0 -0.002290 -1.178491 -1.862792 7 6 0 -2.406507 0.678348 -0.663806 8 1 0 -3.193494 1.325011 -1.060564 9 6 0 -2.409344 -0.665713 -0.666768 10 1 0 -3.199058 -1.307278 -1.066378 11 1 0 -1.224238 -2.404711 -0.050675 12 1 0 -1.213752 2.409559 -0.040551 13 6 0 -1.106423 -0.763600 1.406667 14 1 0 -1.979007 -1.151501 1.990332 15 1 0 -0.174456 -1.157863 1.888235 16 6 0 -1.102565 0.761804 1.409775 17 1 0 -0.168288 1.149338 1.892336 18 1 0 -1.972790 1.151708 1.995619 19 6 0 1.345450 1.140746 -0.176852 20 6 0 1.340472 -1.145232 -0.179454 21 8 0 2.075559 -0.004214 0.157344 22 8 0 1.884269 2.205055 0.078172 23 8 0 1.874318 -2.212424 0.073975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536139 0.000000 3 C 2.520976 2.578874 0.000000 4 C 1.549291 2.520897 1.536120 0.000000 5 H 1.120934 2.185881 3.297069 2.217647 0.000000 6 H 2.217622 3.297690 2.185896 1.120933 2.363282 7 C 2.438695 1.504325 2.393580 2.833919 2.735352 8 H 3.274685 2.255114 3.445862 3.847644 3.296009 9 C 2.833571 2.393559 1.504326 2.438911 3.264447 10 H 3.847190 3.445842 2.255107 3.274947 4.132884 11 H 3.501928 3.696713 1.118140 2.191933 4.201889 12 H 2.191958 1.118140 3.696713 3.501890 2.506508 13 C 2.930714 2.508134 1.535135 2.494689 3.960648 14 H 3.950356 3.266404 2.175098 3.469222 4.918935 15 H 3.330056 3.271535 2.179680 2.740459 4.422597 16 C 2.494805 1.535139 2.508036 2.930026 3.475804 17 H 2.740190 2.179642 3.270921 3.328449 3.755162 18 H 3.469304 2.175099 3.266826 3.950061 4.330696 19 C 1.510956 2.543011 3.516465 2.413456 2.153528 20 C 2.413420 3.515483 2.542973 1.510982 3.169009 21 O 2.399496 3.517049 3.517765 2.399530 3.127485 22 O 2.509108 3.207611 4.656781 3.624887 2.887636 23 O 3.624863 4.655327 3.206963 2.509154 4.334155 6 7 8 9 10 6 H 0.000000 7 C 3.265835 0.000000 8 H 4.134595 1.093133 0.000000 9 C 2.736298 1.344067 2.175534 0.000000 10 H 3.296997 2.175525 2.632301 1.093134 0.000000 11 H 2.506100 3.358413 4.336896 2.192752 2.477080 12 H 4.202654 2.192761 2.477105 3.358405 4.336892 13 C 3.475716 2.838360 3.847777 2.450779 3.284913 14 H 4.330670 3.252007 4.112913 2.735208 3.294885 15 H 3.755033 3.855728 4.896394 3.430012 4.230873 16 C 3.960434 2.450911 3.285082 2.838575 3.848080 17 H 4.421236 3.430060 4.231117 3.855614 4.896378 18 H 4.919353 2.735822 3.295513 3.252984 4.114142 19 C 3.168226 3.811577 4.627842 4.195449 5.237999 20 C 2.153541 4.195222 5.237872 3.811632 4.628199 21 O 3.126872 4.607504 5.568937 4.607721 5.569296 22 O 4.332993 4.614339 5.277772 5.218367 6.283844 23 O 2.888207 5.217887 6.283577 4.614193 5.278148 11 12 13 14 15 11 H 0.000000 12 H 4.814292 0.000000 13 C 2.197947 3.489254 0.000000 14 H 2.511160 4.170281 1.119167 0.000000 15 H 2.532992 4.186508 1.120676 1.807448 0.000000 16 C 3.489203 2.197931 1.525412 2.183102 2.185276 17 H 4.185880 2.533219 2.185247 2.929533 2.307213 18 H 4.170823 2.510839 2.183085 2.303223 2.929105 19 C 4.380580 2.859717 3.485076 4.582914 3.443589 20 C 2.860176 4.379485 2.940870 3.965722 2.563299 21 O 4.085868 4.084731 3.501783 4.595173 3.064222 22 O 5.561417 3.107032 4.418377 5.463307 4.338651 23 O 3.107018 5.559857 3.572111 4.432392 2.932765 16 17 18 19 20 16 C 0.000000 17 H 1.120678 0.000000 18 H 1.119165 1.807456 0.000000 19 C 2.941727 2.563790 3.966166 0.000000 20 C 3.482939 3.440018 4.580893 2.285985 0.000000 21 O 3.500834 3.061982 4.593968 1.398456 1.398466 22 O 3.574537 2.935766 4.434303 1.219884 3.403896 23 O 4.415000 4.333604 5.459884 3.403875 1.219884 21 22 23 21 O 0.000000 22 O 2.218948 0.000000 23 O 2.218927 4.417492 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): 1.2962335 0.9036406 0.6746321 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 475.4071754920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Transition States\Exo\IRC\IRC_Exo_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909025595 A.U. after 4 cycles NFock= 3 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000347 -0.000000391 0.000021638 2 6 -0.000007986 0.000000820 0.000007805 3 6 -0.000006434 0.000000631 0.000013764 4 6 -0.000001083 -0.000000704 0.000022332 5 1 -0.000000098 -0.000000428 0.000001567 6 1 -0.000000556 0.000000247 0.000001671 7 6 0.000002509 -0.000001445 -0.000013091 8 1 0.000000853 -0.000000212 -0.000002527 9 6 0.000002883 -0.000001531 -0.000009190 10 1 0.000000918 -0.000000268 -0.000001880 11 1 -0.000000483 0.000000046 0.000001428 12 1 -0.000000720 0.000000066 0.000000451 13 6 -0.000032917 0.000004466 0.000013291 14 1 -0.000003573 0.000000314 -0.000000106 15 1 -0.000003360 0.000000656 0.000002474 16 6 -0.000036419 0.000004296 0.000010093 17 1 -0.000003940 0.000000624 0.000002320 18 1 -0.000004185 0.000000314 -0.000000755 19 6 0.000008403 -0.000000681 0.000002484 20 6 0.000009542 -0.000001450 -0.000001497 21 8 0.000026316 -0.000001784 -0.000031060 22 8 0.000023018 -0.000002795 -0.000013293 23 8 0.000027662 -0.000000790 -0.000027918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036419 RMS 0.000011106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000922643 Magnitude of analytic gradient = 0.0000922520 Magnitude of difference = 0.0000000382 Angle between gradients (degrees)= 0.0225 Pt 91 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 46 Maximum DWI gradient std dev = 0.169196083 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Fri Dec 11 14:13:23 2015. Job cpu time: 0 days 0 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1